Entering Gaussian System, Link 0=g16 Input=N3-O=MoS5.gjf Output=N3-O=MoS5.log Initial command: /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174695.inp" -scrdir="/rds/general/user/rzepa/ephemeral/1878760.pbs-7/" Entering Link 1 = /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe PID= 3174696. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Mar-2026 ****************************************** %Chk=checkpoint.chk %NProcShared=128 Will use up to 128 processors via shared memory. %Mem=460800MB ------------------------------------------------ # NEDA=2 pop=(savenbos,nbo7read) def2qzvpp mn15l ------------------------------------------------ 1/38=1,62=2,160=70,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 1/38=1,53=2,62=2,63=1,160=70,163=2/22; 3/5=45,7=202,11=2,25=1,30=1,74=-72/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=112,73=1,113=1,114=1,124=2103/1,12(1); 99/5=1,9=1/99; 5/5=2,7=1,13=1,38=1,48=100000/2; 6/7=2,8=2,9=2,10=2,28=1,40=203,73=1,113=1,114=1,124=2103/12(-1); 1/53=2,62=2,63=1,160=70,163=2/22; 3/5=7,6=11,7=202,11=2,25=1,30=1,74=-72,82=7/1,2,3; 4/5=19/1; 5/5=2,38=1,48=100000,185=1/2; 1/53=2,62=2,63=1,160=70,163=2/22(-3); 2//2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=301,73=1,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------ MUJJOT ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 in supermolecule Charge = 0 Multiplicity = 3 in fragment 1. Charge = 0 Multiplicity =-3 in fragment 2. Mo(fragment=1) -0.23199 -0.01051 -0.56167 S(fragment=2) 1.14582 1.84191 -0.16074 S(fragment=2) 1.15342 -1.84394 -0.08795 S(fragment=2) 3.15503 1.59757 0.37686 S(fragment=2) 3.18247 -1.59808 0.38279 N(fragment=1) -2.04954 1.44333 -0.38112 N(fragment=1) -2.07357 -1.44086 -0.37796 O(fragment=1) -0.39296 -0.05827 -2.23849 N(fragment=1) -0.95277 0.0162 1.79473 C(fragment=1) -2.03468 2.10041 0.95579 H(fragment=1) -1.14007 2.74193 0.99146 H(fragment=1) -2.92971 2.74335 1.07199 C(fragment=1) -1.98967 1.05703 2.07176 H(fragment=1) -2.96821 0.57065 2.19554 H(fragment=1) -1.77575 1.55713 3.03163 C(fragment=1) -1.82283 -2.72664 -1.0806 H(fragment=1) -1.12393 -3.33141 -0.48573 H(fragment=1) -1.37832 -2.51705 -2.06433 H(fragment=1) -2.77313 -3.28016 -1.20388 C(fragment=1) 0.21364 0.24287 2.69019 H(fragment=1) 0.53255 1.2909 2.60426 H(fragment=1) 1.04852 -0.40706 2.3861 H(fragment=1) -0.07181 0.02676 3.73782 C(fragment=1) -3.11959 -0.69929 -1.14496 H(fragment=1) -2.76884 -0.64389 -2.18767 H(fragment=1) -4.07346 -1.26318 -1.12593 C(fragment=1) -3.3431 0.69904 -0.58157 H(fragment=1) -3.88449 0.6571 0.37341 H(fragment=1) -3.98847 1.26541 -1.27314 C(fragment=1) -1.48966 -1.34475 2.0567 H(fragment=1) -0.63822 -2.04157 2.0101 H(fragment=1) -1.92899 -1.39973 3.0734 C(fragment=1) -2.54346 -1.72542 1.01918 H(fragment=1) -3.48539 -1.18666 1.19713 H(fragment=1) -2.78061 -2.79755 1.11541 C(fragment=1) -1.94707 2.49077 -1.43226 H(fragment=1) -2.78655 3.20471 -1.33415 H(fragment=1) -1.98589 2.00416 -2.41754 H(fragment=1) -0.99235 3.02466 -1.32811 S(fragment=2) 3.78639 0.00216 -0.72626 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.231993 -0.010506 -0.561669 2 16 0 1.145818 1.841907 -0.160741 3 16 0 1.153418 -1.843935 -0.087946 4 16 0 3.155028 1.597574 0.376863 5 16 0 3.182472 -1.598075 0.382785 6 7 0 -2.049535 1.443326 -0.381115 7 7 0 -2.073569 -1.440860 -0.377959 8 8 0 -0.392960 -0.058274 -2.238491 9 7 0 -0.952771 0.016204 1.794734 10 6 0 -2.034681 2.100406 0.955791 11 1 0 -1.140070 2.741925 0.991457 12 1 0 -2.929713 2.743348 1.071994 13 6 0 -1.989667 1.057029 2.071761 14 1 0 -2.968208 0.570649 2.195538 15 1 0 -1.775745 1.557130 3.031632 16 6 0 -1.822828 -2.726639 -1.080603 17 1 0 -1.123925 -3.331410 -0.485727 18 1 0 -1.378315 -2.517045 -2.064330 19 1 0 -2.773131 -3.280161 -1.203879 20 6 0 0.213637 0.242871 2.690192 21 1 0 0.532545 1.290895 2.604258 22 1 0 1.048523 -0.407062 2.386096 23 1 0 -0.071807 0.026764 3.737819 24 6 0 -3.119590 -0.699291 -1.144957 25 1 0 -2.768836 -0.643885 -2.187672 26 1 0 -4.073464 -1.263181 -1.125925 27 6 0 -3.343097 0.699040 -0.581567 28 1 0 -3.884490 0.657096 0.373407 29 1 0 -3.988473 1.265412 -1.273135 30 6 0 -1.489656 -1.344745 2.056696 31 1 0 -0.638222 -2.041569 2.010101 32 1 0 -1.928994 -1.399731 3.073404 33 6 0 -2.543462 -1.725420 1.019183 34 1 0 -3.485386 -1.186660 1.197131 35 1 0 -2.780609 -2.797550 1.115407 36 6 0 -1.947065 2.490770 -1.432256 37 1 0 -2.786545 3.204713 -1.334146 38 1 0 -1.985893 2.004159 -2.417539 39 1 0 -0.992348 3.024663 -1.328109 40 16 0 3.786393 0.002162 -0.726262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.343190 0.000000 3 S 2.346325 3.686569 0.000000 4 S 3.865058 2.094192 4.008301 0.000000 5 S 3.882131 4.034459 2.097402 3.195772 0.000000 6 N 2.334456 3.227648 4.599015 5.261730 6.099800 7 N 2.339031 4.603064 3.264969 6.094265 5.313136 8 O 1.685207 3.208671 3.194482 4.708517 4.693164 9 N 2.464319 3.400169 3.382401 4.624403 4.658297 10 C 3.163593 3.380686 5.177952 5.246053 6.420731 11 H 3.288264 2.713462 5.239781 4.487219 6.155522 12 H 4.186915 4.352262 6.249847 6.230576 7.528730 13 C 3.341258 3.928278 4.791546 5.443598 6.054192 14 H 3.927697 4.908499 5.294555 6.469635 6.769069 15 H 4.213367 4.336805 5.466169 5.600175 6.446365 16 C 3.190208 5.525452 3.259229 6.752931 5.335559 17 H 3.439435 5.658671 2.749019 6.583949 4.722692 18 H 3.139233 5.384734 3.281591 6.590957 5.256772 19 H 4.190520 6.533137 4.327336 7.837992 6.388750 20 C 3.292019 3.399073 3.599444 3.979760 4.186549 21 H 3.507315 2.885297 4.178589 3.454382 4.505908 22 H 3.238255 3.399074 2.862951 3.534536 3.159985 23 H 4.302632 4.469466 4.431385 4.916903 4.948402 24 C 3.025370 5.061628 4.548195 6.852909 6.546586 25 H 3.079063 5.060843 4.607933 6.833238 6.552541 26 H 4.079765 6.149313 5.360501 7.917916 7.418690 27 C 3.191053 4.651193 5.189319 6.629599 6.984967 28 H 3.828942 5.195487 5.643449 7.102065 7.418075 29 H 4.030545 5.284951 6.124684 7.339103 7.897093 30 C 3.196521 4.692281 3.440134 5.749102 4.969400 31 H 3.302157 4.793406 2.766014 5.504505 4.176428 32 H 4.245411 5.515649 4.437647 6.488640 5.779780 33 C 3.283734 5.265817 3.860920 6.627794 5.762598 34 H 3.880887 5.697726 4.858182 7.247061 6.729989 35 H 4.132268 6.210471 4.223033 7.422557 6.126484 36 C 3.155277 3.406420 5.496347 5.486535 6.806260 37 H 4.178527 4.324072 6.524199 6.388485 7.851356 38 H 3.252583 3.863558 5.485445 5.865412 6.894193 39 H 3.221463 2.708028 5.463109 4.705767 6.459566 40 S 4.021775 3.267585 3.278426 2.039815 2.038496 6 7 8 9 10 6 N 0.000000 7 N 2.884288 0.000000 8 O 2.906697 2.863140 0.000000 9 N 2.823807 2.846018 4.072572 0.000000 10 C 1.489729 3.784305 4.190296 2.493642 0.000000 11 H 2.097007 4.499157 4.339568 2.847787 1.101430 12 H 2.139228 4.510315 5.024292 3.444992 1.108133 13 C 2.483830 3.499660 4.729867 1.495063 1.528414 14 H 2.871353 3.386655 5.166049 2.128389 2.179129 15 H 3.425603 4.549940 5.682941 2.140480 2.161322 16 C 4.234299 1.486542 3.241203 4.067893 5.243295 17 H 4.864751 2.118400 3.784166 4.054173 5.693160 18 H 4.355260 2.117876 2.654583 4.635818 5.556330 19 H 4.848903 2.134141 4.137172 4.813669 5.844654 20 C 3.999496 4.180886 4.974994 1.487861 3.393157 21 H 3.950041 4.811230 5.111657 2.118096 3.156486 22 H 4.547456 4.296068 4.856576 2.129329 4.223661 23 H 4.783688 4.806308 5.985537 2.133492 3.986546 24 C 2.513818 1.494112 3.006864 3.721400 3.664488 25 H 2.852629 2.096098 2.447511 4.426440 4.236918 26 H 3.460666 2.142569 4.029356 4.461592 4.450157 27 C 1.505804 2.496463 3.467309 3.439001 2.457488 28 H 2.134132 2.871481 4.418659 3.320525 2.417459 29 H 2.141689 3.433964 3.951173 4.493087 3.079388 30 C 3.745628 2.505541 4.615884 1.486288 3.657610 31 H 4.455806 2.850246 4.695119 2.092786 4.496401 32 H 4.475623 3.454635 5.689915 2.143101 4.092238 33 C 3.499393 1.501259 4.244582 2.482948 3.860029 34 H 3.386644 2.130435 4.758135 2.866732 3.601054 35 H 4.556213 2.137909 4.945011 3.423403 4.957001 36 C 1.487460 4.072500 3.092391 4.186354 2.421328 37 H 2.133995 4.796246 4.146586 4.828996 2.651152 38 H 2.113198 4.004464 2.612111 4.771011 3.375055 39 H 2.124869 4.691771 3.269948 4.336420 2.675240 40 S 6.021141 6.045063 4.444939 5.367988 6.412241 11 12 13 14 15 11 H 0.000000 12 H 1.791455 0.000000 13 C 2.174338 2.174142 0.000000 14 H 3.083235 2.446314 1.099740 0.000000 15 H 2.443386 2.564944 1.103275 1.759024 0.000000 16 C 5.887681 5.981607 4.927614 4.787181 5.938297 17 H 6.250418 6.526105 5.152538 5.081006 6.057599 18 H 6.086983 6.317840 5.500455 5.496189 6.536488 19 H 6.614523 6.441023 5.491343 5.140314 6.506437 20 C 3.311117 4.330312 2.428962 3.236705 2.408630 21 H 2.739390 4.055204 2.588397 3.597371 2.362569 22 H 4.080573 5.241976 3.387177 4.138401 3.500180 23 H 4.006968 4.759630 2.741420 3.326196 2.396690 24 C 4.508296 4.099108 3.835187 3.576950 4.933685 25 H 4.921732 4.703685 4.652202 4.552732 5.750811 26 H 5.397127 4.710763 4.466630 3.951789 5.524396 27 C 3.391329 2.661643 3.000013 2.805234 4.030895 28 H 3.501477 2.398347 2.575792 2.041374 3.510417 29 H 3.927069 2.967305 3.902176 3.681756 4.848947 30 C 4.237666 4.444762 2.453315 2.423660 3.074610 31 H 4.916432 5.387616 3.381052 3.505268 3.910002 32 H 4.702150 4.708735 2.653797 2.394371 2.961124 33 C 4.682675 4.485740 3.025993 2.614604 3.926127 34 H 4.580021 3.971070 2.834836 2.086247 3.717075 35 H 5.778626 5.543074 4.049442 3.542124 4.862603 36 C 2.566847 2.701974 3.786233 4.229715 4.563697 37 H 2.886777 2.454152 4.104603 4.407943 4.774543 38 H 3.589007 3.689720 4.588124 4.929541 5.471514 39 H 2.341399 3.097259 4.052819 4.726764 4.666337 40 S 5.892953 7.473547 6.504195 7.381377 6.890361 16 17 18 19 20 16 C 0.000000 17 H 1.099132 0.000000 18 H 1.099655 1.794406 0.000000 19 H 1.106643 1.799514 1.807826 0.000000 20 C 5.213835 4.964979 5.723367 6.041219 0.000000 21 H 5.938566 5.801517 6.320404 6.806170 1.098836 22 H 5.063901 4.638826 5.490707 5.978934 1.100873 23 H 5.819321 5.497511 6.468606 6.530948 1.107115 24 C 2.407462 3.368280 2.679835 2.604687 5.167827 25 H 2.541338 3.581220 2.336127 2.813862 5.785762 26 H 2.684982 3.658853 3.117147 2.401073 5.933816 27 C 3.780943 4.602004 4.049958 4.067699 4.854158 28 H 4.220694 4.926156 4.722144 4.384626 4.725857 29 H 4.545719 5.473246 4.663249 4.705750 5.866113 30 C 3.444311 3.247231 4.285970 4.003060 2.413099 31 H 3.380098 2.851097 4.168309 4.052359 2.531176 32 H 4.362079 4.128793 5.286582 4.748024 2.726877 33 C 2.435334 2.618978 3.390028 2.722494 3.777305 34 H 3.213053 3.606725 4.104485 3.264185 4.237400 35 H 2.396838 2.365003 3.486522 2.368978 4.548584 36 C 5.230722 5.955775 5.079489 5.834225 5.168777 37 H 6.014480 6.797428 5.937575 6.486196 5.828284 38 H 4.918784 5.739615 4.575499 5.478755 5.833437 39 H 5.816221 6.413001 5.603706 6.552666 5.033836 40 S 6.247821 5.939847 5.900088 7.350450 4.949210 21 22 23 24 25 21 H 0.000000 22 H 1.787984 0.000000 23 H 1.802284 1.808452 0.000000 24 C 5.599602 5.470548 5.801520 0.000000 25 H 6.132298 5.962187 6.544859 1.101523 0.000000 26 H 6.453905 6.269129 6.429092 1.108246 1.792453 27 C 5.051769 5.414500 5.459889 1.524038 2.170898 28 H 4.988847 5.433044 5.123782 2.174922 3.081617 29 H 5.956041 6.446586 6.479520 2.152079 2.443217 30 C 3.366856 2.725822 2.591815 3.650189 4.488002 31 H 3.581764 2.378675 2.753877 4.232409 4.910635 32 H 3.676784 3.213004 2.434231 4.438773 5.381037 33 C 4.590473 4.063112 4.070652 2.463405 3.391818 34 H 4.925653 4.751604 4.424931 2.420064 3.502134 35 H 5.468917 4.689492 4.710775 3.102716 3.943189 36 C 4.886882 5.652503 6.026408 3.410842 3.327465 37 H 5.494550 6.449253 6.572214 3.922749 3.942147 38 H 5.663013 6.172242 6.742570 3.195837 2.770916 39 H 4.560127 5.453183 5.958055 4.292614 4.165694 40 S 4.831224 4.165353 5.900367 6.954131 6.747157 26 27 28 29 30 26 H 0.000000 27 C 2.163348 0.000000 28 H 2.443598 1.098563 0.000000 29 H 2.534300 1.102522 1.758397 0.000000 30 C 4.100219 3.817425 3.546274 4.913734 0.000000 31 H 4.716083 4.641555 4.527672 5.739333 1.101215 32 H 4.717177 4.445598 3.917204 5.498804 1.108935 33 C 2.675081 3.013274 2.809229 4.035821 1.527041 34 H 2.397557 2.596127 2.058456 3.516812 2.178711 35 H 3.008211 3.927118 3.701850 4.865360 2.159451 36 C 4.325224 2.425464 3.221241 2.386246 5.205111 37 H 4.654202 2.674794 3.257541 2.282376 5.820421 38 H 4.086775 2.629854 3.634368 2.421928 5.610721 39 H 5.283915 3.389966 4.106704 3.474874 5.549410 40 S 7.971084 7.164929 7.776931 7.895784 6.115203 31 32 33 34 35 31 H 0.000000 32 H 1.791274 0.000000 33 C 2.170670 2.168748 0.000000 34 H 3.081904 2.447071 1.099613 0.000000 35 H 2.441681 2.552038 1.102252 1.760215 0.000000 36 C 5.839948 5.952923 4.913400 4.775311 5.928888 37 H 6.582002 6.431391 5.468405 5.116630 6.482863 38 H 6.147205 6.460662 5.102127 5.049321 6.014124 39 H 6.077480 6.310775 5.520781 5.507024 6.562531 40 S 5.589431 7.004885 6.789564 7.615216 7.372628 36 37 38 39 40 36 C 0.000000 37 H 1.106376 0.000000 38 H 1.099582 1.804471 0.000000 39 H 1.098805 1.803219 1.793159 0.000000 40 S 6.290003 7.336850 6.339377 5.686308 0.000000 Stoichiometry C9H21MoN3OS5 Framework group C1[X(C9H21MoN3OS5)] Deg. of freedom 114 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 42 0 0.231993 0.010506 -0.561669 2 16 0 -1.145818 -1.841907 -0.160741 3 16 0 -1.153418 1.843935 -0.087946 4 16 0 -3.155028 -1.597574 0.376863 5 16 0 -3.182472 1.598075 0.382785 6 7 0 2.049535 -1.443326 -0.381115 7 7 0 2.073569 1.440860 -0.377959 8 8 0 0.392960 0.058274 -2.238491 9 7 0 0.952771 -0.016204 1.794734 10 6 0 2.034681 -2.100406 0.955791 11 1 0 1.140070 -2.741925 0.991457 12 1 0 2.929713 -2.743348 1.071994 13 6 0 1.989667 -1.057029 2.071761 14 1 0 2.968208 -0.570649 2.195538 15 1 0 1.775745 -1.557130 3.031632 16 6 0 1.822828 2.726639 -1.080603 17 1 0 1.123925 3.331410 -0.485727 18 1 0 1.378315 2.517045 -2.064330 19 1 0 2.773131 3.280161 -1.203879 20 6 0 -0.213637 -0.242871 2.690192 21 1 0 -0.532545 -1.290895 2.604258 22 1 0 -1.048523 0.407062 2.386096 23 1 0 0.071807 -0.026764 3.737819 24 6 0 3.119590 0.699291 -1.144957 25 1 0 2.768836 0.643885 -2.187672 26 1 0 4.073464 1.263181 -1.125925 27 6 0 3.343097 -0.699040 -0.581567 28 1 0 3.884490 -0.657096 0.373407 29 1 0 3.988473 -1.265412 -1.273135 30 6 0 1.489656 1.344745 2.056696 31 1 0 0.638222 2.041569 2.010101 32 1 0 1.928994 1.399731 3.073404 33 6 0 2.543462 1.725420 1.019183 34 1 0 3.485386 1.186660 1.197131 35 1 0 2.780609 2.797550 1.115407 36 6 0 1.947065 -2.490770 -1.432256 37 1 0 2.786545 -3.204713 -1.334146 38 1 0 1.985893 -2.004159 -2.417539 39 1 0 0.992348 -3.024663 -1.328109 40 16 0 -3.786393 -0.002162 -0.726262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3688658 0.2000242 0.1794369 NEDA: doing full-system calculation. Standard basis: def2QZVPP (5D, 7F) There are 2207 symmetry adapted cartesian basis functions of A symmetry. There are 1802 symmetry adapted basis functions of A symmetry. 1802 basis functions, 2734 primitive gaussians, 2207 cartesian basis functions 99 alpha electrons 99 beta electrons nuclear repulsion energy 2778.8165043222 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 158203 NPrTT= 392203 LenC2= 134337 LenP2D= 243913. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 116 by ecpmxn. NBasis= 1802 RedAO= T EigKep= 8.60D-06 NBF= 1802 NBsUse= 1802 1.00D-06 EigRej= -1.00D+00 NBFU= 1802 Defaulting to unpruned grid for atomic number 42. ExpMin= 2.10D-02 ExpMax= 1.27D+06 ExpMxC= 1.45D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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. Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 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. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.364D-15 SCF Done: E(UMN15L) = -2654.07492611 A.U. after 19 cycles NFock= 19 Conv=0.34D-08 -V/T= 2.0182 = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 = 0.00000000000 Annihilation of the first spin contaminant: S**2 before annihilation -0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.64106 -88.62984 -88.62927 -88.59429 -88.59400 Alpha occ. eigenvalues -- -19.08727 -14.38938 -14.38913 -14.37566 -10.25889 Alpha occ. eigenvalues -- -10.25793 -10.25502 -10.25495 -10.25194 -10.24839 Alpha occ. eigenvalues -- -10.23191 -10.23173 -10.22246 -7.94173 -7.93124 Alpha occ. eigenvalues -- -7.93071 -7.89787 -7.89749 -5.88237 -5.87763 Alpha occ. eigenvalues -- -5.87171 -5.87121 -5.86963 -5.86711 -5.86653 Alpha occ. eigenvalues -- -5.85927 -5.85874 -5.83875 -5.83840 -5.83005 Alpha occ. eigenvalues -- -5.82964 -5.82871 -5.82835 -2.58263 -1.60423 Alpha occ. eigenvalues -- -1.55900 -1.55863 -1.00308 -0.97591 -0.97056 Alpha occ. eigenvalues -- -0.90256 -0.79823 -0.79645 -0.78933 -0.76915 Alpha occ. eigenvalues -- -0.72151 -0.70030 -0.69664 -0.66908 -0.66106 Alpha occ. eigenvalues -- -0.65537 -0.60477 -0.60151 -0.58151 -0.53396 Alpha occ. eigenvalues -- -0.52275 -0.50985 -0.50112 -0.49853 -0.48952 Alpha occ. eigenvalues -- -0.48761 -0.45552 -0.45195 -0.45058 -0.42464 Alpha occ. eigenvalues -- -0.41879 -0.41709 -0.40105 -0.39976 -0.38624 Alpha occ. eigenvalues -- -0.37887 -0.37366 -0.36900 -0.36568 -0.36232 Alpha occ. eigenvalues -- -0.35697 -0.34983 -0.34884 -0.33788 -0.33674 Alpha occ. eigenvalues -- -0.32323 -0.32080 -0.30927 -0.30693 -0.29950 Alpha occ. eigenvalues -- -0.26972 -0.26875 -0.26025 -0.24813 -0.22339 Alpha occ. eigenvalues -- -0.21312 -0.18080 -0.17242 -0.14415 Alpha virt. eigenvalues -- -0.06732 -0.05421 -0.03314 -0.02977 -0.02424 Alpha virt. eigenvalues -- -0.01486 -0.01433 -0.00652 -0.00303 0.00032 Alpha virt. eigenvalues -- 0.01232 0.01701 0.01866 0.01941 0.02255 Alpha virt. eigenvalues -- 0.02715 0.03124 0.03874 0.05069 0.05181 Alpha virt. eigenvalues -- 0.05337 0.05942 0.06289 0.06489 0.06751 Alpha virt. eigenvalues -- 0.07069 0.07308 0.07926 0.08056 0.08992 Alpha virt. eigenvalues -- 0.09783 0.10066 0.10708 0.10894 0.11039 Alpha virt. eigenvalues -- 0.11373 0.11995 0.12136 0.12428 0.13086 Alpha virt. eigenvalues -- 0.13670 0.14026 0.14316 0.14580 0.14841 Alpha virt. eigenvalues -- 0.15433 0.15588 0.16003 0.16264 0.16603 Alpha virt. eigenvalues -- 0.16979 0.17824 0.18004 0.18215 0.18368 Alpha virt. eigenvalues -- 0.18949 0.19479 0.19788 0.20260 0.20356 Alpha virt. eigenvalues -- 0.20867 0.20985 0.21387 0.21740 0.22001 Alpha virt. eigenvalues -- 0.22155 0.22231 0.22463 0.22888 0.23236 Alpha virt. eigenvalues -- 0.23583 0.23841 0.24092 0.25004 0.25151 Alpha virt. eigenvalues -- 0.25328 0.25506 0.25941 0.26127 0.26353 Alpha virt. eigenvalues -- 0.27078 0.27433 0.27467 0.27823 0.28149 Alpha virt. eigenvalues -- 0.28358 0.28914 0.29613 0.29887 0.30216 Alpha virt. eigenvalues -- 0.30516 0.30690 0.30809 0.31028 0.31372 Alpha virt. eigenvalues -- 0.31454 0.31723 0.32337 0.32790 0.32987 Alpha virt. eigenvalues -- 0.33680 0.34409 0.34666 0.35091 0.35272 Alpha virt. eigenvalues -- 0.35968 0.36068 0.36454 0.36894 0.36960 Alpha virt. eigenvalues -- 0.37101 0.37941 0.38189 0.38734 0.39120 Alpha virt. eigenvalues -- 0.39236 0.39491 0.40438 0.40469 0.40880 Alpha virt. eigenvalues -- 0.41310 0.42160 0.42483 0.42818 0.43289 Alpha virt. eigenvalues -- 0.43938 0.44387 0.44663 0.45112 0.45140 Alpha virt. eigenvalues -- 0.46440 0.46987 0.47481 0.47858 0.48517 Alpha virt. eigenvalues -- 0.49155 0.49504 0.49700 0.50032 0.50652 Alpha virt. eigenvalues -- 0.51326 0.51780 0.52063 0.52481 0.52676 Alpha virt. eigenvalues -- 0.53558 0.54188 0.54309 0.54780 0.55148 Alpha virt. eigenvalues -- 0.55656 0.55995 0.56634 0.57261 0.57561 Alpha virt. eigenvalues -- 0.58126 0.58430 0.58966 0.59365 0.59943 Alpha virt. eigenvalues -- 0.60149 0.60397 0.60594 0.61349 0.61604 Alpha virt. eigenvalues -- 0.62428 0.62720 0.63032 0.63188 0.64066 Alpha virt. eigenvalues -- 0.64349 0.64467 0.64977 0.66050 0.66563 Alpha virt. eigenvalues -- 0.66671 0.67040 0.67561 0.68313 0.68908 Alpha virt. eigenvalues -- 0.69240 0.69864 0.70381 0.71850 0.72145 Alpha virt. eigenvalues -- 0.72947 0.73193 0.74145 0.74526 0.75052 Alpha virt. eigenvalues -- 0.75236 0.75755 0.76693 0.77290 0.77850 Alpha virt. eigenvalues -- 0.78259 0.78997 0.79241 0.79657 0.80038 Alpha virt. eigenvalues -- 0.80607 0.81093 0.81186 0.81607 0.82192 Alpha virt. eigenvalues -- 0.82462 0.82737 0.83352 0.84137 0.84515 Alpha virt. eigenvalues -- 0.84712 0.85063 0.85456 0.85829 0.86068 Alpha virt. eigenvalues -- 0.86248 0.86778 0.87829 0.88790 0.89146 Alpha virt. eigenvalues -- 0.89283 0.89620 0.90230 0.90833 0.91360 Alpha virt. eigenvalues -- 0.91651 0.91898 0.92715 0.92783 0.93085 Alpha virt. eigenvalues -- 0.93683 0.94063 0.94166 0.94474 0.95597 Alpha virt. eigenvalues -- 0.95849 0.96449 0.96743 0.97323 0.97573 Alpha virt. eigenvalues -- 0.98135 0.98335 0.98777 0.99062 0.99532 Alpha virt. eigenvalues -- 1.00041 1.00524 1.00963 1.01195 1.02069 Alpha virt. eigenvalues -- 1.02366 1.02845 1.02993 1.03432 1.03698 Alpha virt. eigenvalues -- 1.04044 1.04584 1.05602 1.05799 1.06057 Alpha virt. eigenvalues -- 1.06234 1.07008 1.07380 1.07866 1.08249 Alpha virt. eigenvalues -- 1.08539 1.08620 1.08907 1.09007 1.09548 Alpha virt. eigenvalues -- 1.09794 1.10332 1.10688 1.11503 1.11659 Alpha virt. eigenvalues -- 1.12387 1.12651 1.13096 1.13783 1.14123 Alpha virt. eigenvalues -- 1.14228 1.14967 1.15804 1.15832 1.16469 Alpha virt. eigenvalues -- 1.16510 1.16811 1.16948 1.17529 1.18151 Alpha virt. eigenvalues -- 1.18223 1.18880 1.19134 1.19338 1.19655 Alpha virt. eigenvalues -- 1.20123 1.20802 1.21347 1.21589 1.22032 Alpha virt. eigenvalues -- 1.22219 1.22562 1.23091 1.23141 1.23913 Alpha virt. eigenvalues -- 1.24066 1.24226 1.24759 1.24983 1.25142 Alpha virt. eigenvalues -- 1.25608 1.26104 1.26679 1.26973 1.27090 Alpha virt. eigenvalues -- 1.27415 1.28639 1.29194 1.29631 1.30639 Alpha virt. eigenvalues -- 1.30795 1.31178 1.31613 1.31872 1.32442 Alpha virt. eigenvalues -- 1.32627 1.33219 1.33877 1.34473 1.36018 Alpha virt. eigenvalues -- 1.36491 1.36688 1.37115 1.37236 1.38380 Alpha virt. eigenvalues -- 1.38660 1.39408 1.39911 1.40396 1.40750 Alpha virt. eigenvalues -- 1.41232 1.42311 1.42489 1.42641 1.43233 Alpha virt. eigenvalues -- 1.43774 1.44342 1.45109 1.45380 1.45770 Alpha virt. eigenvalues -- 1.46551 1.47486 1.48036 1.48545 1.48814 Alpha virt. eigenvalues -- 1.49317 1.49715 1.49883 1.50590 1.50826 Alpha virt. eigenvalues -- 1.51129 1.52216 1.52551 1.52741 1.53114 Alpha virt. eigenvalues -- 1.53442 1.54064 1.54908 1.55572 1.55715 Alpha virt. eigenvalues -- 1.56673 1.57588 1.58015 1.58640 1.58833 Alpha virt. eigenvalues -- 1.59572 1.59827 1.60137 1.60678 1.60998 Alpha virt. eigenvalues -- 1.61692 1.62493 1.63152 1.63612 1.63733 Alpha virt. eigenvalues -- 1.64351 1.64641 1.65363 1.65691 1.65909 Alpha virt. eigenvalues -- 1.66755 1.67121 1.67442 1.68478 1.69019 Alpha virt. eigenvalues -- 1.69503 1.69907 1.70482 1.71455 1.71670 Alpha virt. eigenvalues -- 1.71872 1.72999 1.73193 1.73423 1.74947 Alpha virt. eigenvalues -- 1.75420 1.75937 1.76356 1.76859 1.76918 Alpha virt. eigenvalues -- 1.78161 1.79264 1.79658 1.80637 1.81041 Alpha virt. eigenvalues -- 1.81850 1.82087 1.82866 1.83303 1.83588 Alpha virt. eigenvalues -- 1.84242 1.85585 1.86242 1.86694 1.86976 Alpha virt. eigenvalues -- 1.87738 1.88282 1.89060 1.89427 1.90083 Alpha virt. eigenvalues -- 1.91100 1.91785 1.92144 1.92385 1.93148 Alpha virt. eigenvalues -- 1.93859 1.94292 1.94633 1.95175 1.96379 Alpha virt. eigenvalues -- 1.96770 1.97470 1.97741 1.98534 1.98939 Alpha virt. eigenvalues -- 1.99414 1.99893 2.00308 2.01061 2.01633 Alpha virt. eigenvalues -- 2.01856 2.02262 2.02670 2.03650 2.04131 Alpha virt. eigenvalues -- 2.04965 2.05775 2.06165 2.06492 2.07345 Alpha virt. eigenvalues -- 2.07403 2.08127 2.08696 2.09002 2.09379 Alpha virt. eigenvalues -- 2.10125 2.11351 2.11426 2.11984 2.12350 Alpha virt. eigenvalues -- 2.12713 2.12879 2.13823 2.14345 2.15021 Alpha virt. eigenvalues -- 2.15882 2.16330 2.16855 2.17259 2.18092 Alpha virt. eigenvalues -- 2.18459 2.19085 2.19457 2.20414 2.21524 Alpha virt. eigenvalues -- 2.21999 2.22420 2.22918 2.23342 2.24114 Alpha virt. eigenvalues -- 2.24741 2.25218 2.26085 2.26519 2.27252 Alpha virt. eigenvalues -- 2.27713 2.28675 2.29588 2.30399 2.30963 Alpha virt. eigenvalues -- 2.31492 2.31767 2.31977 2.33155 2.33216 Alpha virt. eigenvalues -- 2.33452 2.34531 2.35252 2.35613 2.36441 Alpha virt. eigenvalues -- 2.37371 2.38549 2.38949 2.39214 2.40096 Alpha virt. eigenvalues -- 2.40678 2.40929 2.41308 2.42001 2.42404 Alpha virt. eigenvalues -- 2.43402 2.44051 2.44392 2.44587 2.45139 Alpha virt. eigenvalues -- 2.46456 2.47334 2.47779 2.48370 2.49070 Alpha virt. eigenvalues -- 2.49963 2.50532 2.51309 2.51762 2.52634 Alpha virt. eigenvalues -- 2.53488 2.54188 2.54480 2.55474 2.56139 Alpha virt. eigenvalues -- 2.56525 2.57441 2.57691 2.58244 2.59070 Alpha virt. eigenvalues -- 2.59262 2.59746 2.60526 2.61307 2.61578 Alpha virt. eigenvalues -- 2.62301 2.62945 2.63827 2.64154 2.64475 Alpha virt. eigenvalues -- 2.65671 2.66434 2.66678 2.67262 2.67635 Alpha virt. eigenvalues -- 2.68507 2.69279 2.69732 2.69990 2.70628 Alpha virt. eigenvalues -- 2.70921 2.72295 2.72934 2.73339 2.73677 Alpha virt. eigenvalues -- 2.74609 2.75342 2.75468 2.76039 2.76176 Alpha virt. eigenvalues -- 2.77478 2.77931 2.78164 2.79360 2.79904 Alpha virt. eigenvalues -- 2.80137 2.80261 2.80864 2.80994 2.81771 Alpha virt. eigenvalues -- 2.82100 2.82703 2.82999 2.84088 2.84668 Alpha virt. eigenvalues -- 2.85025 2.85894 2.86147 2.86738 2.87184 Alpha virt. eigenvalues -- 2.88086 2.88937 2.89024 2.89520 2.90054 Alpha virt. eigenvalues -- 2.90790 2.91406 2.92103 2.92313 2.92819 Alpha virt. eigenvalues -- 2.93573 2.93664 2.94744 2.94851 2.95527 Alpha virt. eigenvalues -- 2.96123 2.96998 2.97514 2.97710 2.98076 Alpha virt. eigenvalues -- 2.98751 2.99414 2.99740 3.00344 3.00844 Alpha virt. eigenvalues -- 3.01195 3.02005 3.02273 3.02738 3.03029 Alpha virt. eigenvalues -- 3.03791 3.04572 3.04670 3.05206 3.05433 Alpha virt. eigenvalues -- 3.06135 3.06669 3.07037 3.07383 3.07650 Alpha virt. eigenvalues -- 3.08089 3.08518 3.08693 3.09085 3.09588 Alpha virt. eigenvalues -- 3.10392 3.10548 3.10747 3.11028 3.11228 Alpha virt. eigenvalues -- 3.11698 3.11976 3.12307 3.13066 3.13322 Alpha virt. eigenvalues -- 3.13696 3.14178 3.14400 3.14586 3.15069 Alpha virt. eigenvalues -- 3.15312 3.15645 3.16643 3.17308 3.17613 Alpha virt. eigenvalues -- 3.17947 3.18550 3.18881 3.19310 3.19768 Alpha virt. eigenvalues -- 3.20053 3.20356 3.20662 3.21317 3.22055 Alpha virt. eigenvalues -- 3.22448 3.22631 3.23196 3.23848 3.24300 Alpha virt. eigenvalues -- 3.24510 3.25218 3.25787 3.26145 3.26584 Alpha virt. eigenvalues -- 3.27105 3.27591 3.27944 3.28829 3.29221 Alpha virt. eigenvalues -- 3.30002 3.30275 3.30669 3.31070 3.31619 Alpha virt. eigenvalues -- 3.32474 3.33148 3.33190 3.33774 3.34535 Alpha virt. eigenvalues -- 3.35271 3.35702 3.36018 3.36339 3.37014 Alpha virt. eigenvalues -- 3.37385 3.37906 3.38300 3.38971 3.39395 Alpha virt. eigenvalues -- 3.39663 3.40141 3.40498 3.40754 3.41287 Alpha virt. eigenvalues -- 3.41861 3.41995 3.42501 3.43692 3.44356 Alpha virt. eigenvalues -- 3.45633 3.45730 3.46212 3.46661 3.47352 Alpha virt. eigenvalues -- 3.48151 3.49502 3.49581 3.50303 3.50456 Alpha virt. eigenvalues -- 3.51011 3.51196 3.51837 3.52449 3.52755 Alpha virt. eigenvalues -- 3.53518 3.54152 3.54470 3.54838 3.55160 Alpha virt. eigenvalues -- 3.55703 3.56321 3.56993 3.57212 3.57670 Alpha virt. eigenvalues -- 3.57785 3.58541 3.58886 3.59761 3.60136 Alpha virt. eigenvalues -- 3.60372 3.61223 3.61475 3.62736 3.63131 Alpha virt. eigenvalues -- 3.63985 3.64129 3.64548 3.65334 3.65661 Alpha virt. eigenvalues -- 3.66222 3.66526 3.67177 3.67958 3.68254 Alpha virt. eigenvalues -- 3.68953 3.69280 3.69971 3.70092 3.70974 Alpha virt. eigenvalues -- 3.71857 3.72087 3.72604 3.72818 3.73126 Alpha virt. eigenvalues -- 3.73633 3.74160 3.74602 3.74797 3.75204 Alpha virt. eigenvalues -- 3.75705 3.75953 3.76408 3.76924 3.77295 Alpha virt. eigenvalues -- 3.78016 3.78476 3.78874 3.80045 3.80115 Alpha virt. eigenvalues -- 3.80232 3.80975 3.81115 3.81388 3.82820 Alpha virt. eigenvalues -- 3.83087 3.83662 3.83977 3.84419 3.84722 Alpha virt. eigenvalues -- 3.85424 3.85938 3.86136 3.86327 3.87067 Alpha virt. eigenvalues -- 3.87515 3.88039 3.88573 3.89401 3.89658 Alpha virt. eigenvalues -- 3.90012 3.90451 3.91011 3.91291 3.91864 Alpha virt. eigenvalues -- 3.92371 3.93022 3.93440 3.94144 3.95190 Alpha virt. eigenvalues -- 3.95583 3.95678 3.96342 3.96406 3.96786 Alpha virt. eigenvalues -- 3.97927 3.98152 3.98739 3.99198 4.00230 Alpha virt. eigenvalues -- 4.00992 4.01119 4.01846 4.02458 4.02991 Alpha virt. eigenvalues -- 4.03624 4.04231 4.04828 4.05159 4.05492 Alpha virt. eigenvalues -- 4.06207 4.06756 4.07244 4.07953 4.08859 Alpha virt. eigenvalues -- 4.09225 4.10132 4.10769 4.10983 4.11947 Alpha virt. eigenvalues -- 4.12453 4.12889 4.13199 4.13946 4.14745 Alpha virt. eigenvalues -- 4.14954 4.16226 4.16620 4.17330 4.17434 Alpha virt. eigenvalues -- 4.18779 4.18902 4.19070 4.19626 4.21007 Alpha virt. eigenvalues -- 4.21200 4.22655 4.23265 4.23310 4.24061 Alpha virt. eigenvalues -- 4.24276 4.24857 4.25657 4.26203 4.26445 Alpha virt. eigenvalues -- 4.27477 4.27813 4.28447 4.29250 4.29686 Alpha virt. eigenvalues -- 4.30451 4.31084 4.32114 4.32715 4.33153 Alpha virt. eigenvalues -- 4.34335 4.35016 4.35527 4.36377 4.36779 Alpha virt. eigenvalues -- 4.38663 4.39106 4.39376 4.39661 4.41028 Alpha virt. eigenvalues -- 4.42551 4.43592 4.44104 4.44239 4.45602 Alpha virt. eigenvalues -- 4.47008 4.47198 4.47885 4.48783 4.50238 Alpha virt. eigenvalues -- 4.50434 4.51224 4.52025 4.53396 4.55248 Alpha virt. eigenvalues -- 4.55368 4.56098 4.57068 4.58276 4.59401 Alpha virt. eigenvalues -- 4.59882 4.60990 4.61204 4.61970 4.63559 Alpha virt. eigenvalues -- 4.64203 4.66117 4.66654 4.67089 4.67841 Alpha virt. eigenvalues -- 4.69568 4.70008 4.72959 4.73120 4.74496 Alpha virt. eigenvalues -- 4.76203 4.76983 4.77496 4.78215 4.79032 Alpha virt. eigenvalues -- 4.81365 4.82121 4.83287 4.85363 4.85739 Alpha virt. eigenvalues -- 4.87245 4.88921 4.89576 4.91017 4.93272 Alpha virt. eigenvalues -- 4.95194 4.95867 4.97220 4.99249 4.99898 Alpha virt. eigenvalues -- 5.01044 5.02846 5.03361 5.07591 5.09263 Alpha virt. eigenvalues -- 5.10177 5.11459 5.14702 5.16514 5.16829 Alpha virt. eigenvalues -- 5.19445 5.20726 5.22908 5.24619 5.27319 Alpha virt. eigenvalues -- 5.29245 5.30670 5.30998 5.32313 5.33128 Alpha virt. eigenvalues -- 5.34426 5.36226 5.39555 5.40658 5.42264 Alpha virt. eigenvalues -- 5.42695 5.44268 5.46601 5.46864 5.48553 Alpha virt. eigenvalues -- 5.50915 5.51465 5.52318 5.53481 5.54586 Alpha virt. eigenvalues -- 5.55329 5.57259 5.58898 5.59283 5.60358 Alpha virt. eigenvalues -- 5.61016 5.61472 5.62658 5.63007 5.66050 Alpha virt. eigenvalues -- 5.67853 5.68429 5.69731 5.72408 5.75721 Alpha virt. eigenvalues -- 5.77937 5.78521 5.80797 5.82246 5.82882 Alpha virt. eigenvalues -- 5.84635 5.86683 5.87645 5.88217 5.88984 Alpha virt. eigenvalues -- 5.91266 5.92410 5.97421 5.98165 6.00523 Alpha virt. eigenvalues -- 6.03261 6.04234 6.05307 6.06171 6.07749 Alpha virt. eigenvalues -- 6.08750 6.09492 6.11344 6.12879 6.15030 Alpha virt. eigenvalues -- 6.15283 6.16713 6.17729 6.19393 6.20287 Alpha virt. eigenvalues -- 6.20791 6.21546 6.22285 6.23432 6.23972 Alpha virt. eigenvalues -- 6.24461 6.25005 6.25827 6.26754 6.27566 Alpha virt. eigenvalues -- 6.28150 6.29745 6.31534 6.32063 6.32653 Alpha virt. eigenvalues -- 6.33137 6.33571 6.33717 6.34475 6.35756 Alpha virt. eigenvalues -- 6.36056 6.37693 6.38171 6.38424 6.39232 Alpha virt. eigenvalues -- 6.39593 6.40251 6.41143 6.41794 6.43145 Alpha virt. eigenvalues -- 6.43795 6.44076 6.44617 6.45475 6.45641 Alpha virt. eigenvalues -- 6.46647 6.48355 6.48917 6.50340 6.50777 Alpha virt. eigenvalues -- 6.51898 6.52433 6.53781 6.54210 6.55043 Alpha virt. eigenvalues -- 6.56273 6.56524 6.56739 6.58113 6.59731 Alpha virt. eigenvalues -- 6.60779 6.61145 6.61550 6.62062 6.63135 Alpha virt. eigenvalues -- 6.64443 6.65226 6.65904 6.66124 6.66459 Alpha virt. eigenvalues -- 6.66904 6.67419 6.69008 6.69506 6.70168 Alpha virt. eigenvalues -- 6.70797 6.70820 6.72283 6.73305 6.73788 Alpha virt. eigenvalues -- 6.75442 6.76156 6.76349 6.76707 6.77204 Alpha virt. eigenvalues -- 6.77834 6.79005 6.79346 6.80107 6.80393 Alpha virt. eigenvalues -- 6.80459 6.81234 6.83115 6.83962 6.84659 Alpha virt. eigenvalues -- 6.84999 6.85670 6.85750 6.86717 6.87476 Alpha virt. eigenvalues -- 6.87704 6.88538 6.89276 6.89891 6.90256 Alpha virt. eigenvalues -- 6.91149 6.92515 6.93577 6.93971 6.95383 Alpha virt. eigenvalues -- 6.96033 6.97046 6.97396 6.97874 6.98587 Alpha virt. eigenvalues -- 6.98935 6.99326 6.99938 7.00491 7.02034 Alpha virt. eigenvalues -- 7.02410 7.03001 7.04372 7.04832 7.06074 Alpha virt. eigenvalues -- 7.08071 7.08397 7.08792 7.09385 7.09628 Alpha virt. eigenvalues -- 7.10503 7.11230 7.12009 7.12333 7.14187 Alpha virt. eigenvalues -- 7.14452 7.15411 7.16361 7.16773 7.17553 Alpha virt. eigenvalues -- 7.18325 7.19252 7.19807 7.21085 7.21426 Alpha virt. eigenvalues -- 7.22008 7.22682 7.24300 7.24679 7.25768 Alpha virt. eigenvalues -- 7.26525 7.26754 7.27361 7.28497 7.29287 Alpha virt. eigenvalues -- 7.29534 7.30307 7.30893 7.33054 7.34287 Alpha virt. eigenvalues -- 7.34598 7.36156 7.36470 7.37418 7.39377 Alpha virt. eigenvalues -- 7.39970 7.40116 7.41918 7.42598 7.43016 Alpha virt. eigenvalues -- 7.44610 7.45284 7.45870 7.47004 7.48182 Alpha virt. eigenvalues -- 7.49276 7.50496 7.51553 7.54438 7.55089 Alpha virt. eigenvalues -- 7.56762 7.58209 7.59823 7.60312 7.60885 Alpha virt. eigenvalues -- 7.62255 7.63458 7.65571 7.67982 7.68391 Alpha virt. eigenvalues -- 7.68653 7.70473 7.71113 7.73979 7.75084 Alpha virt. eigenvalues -- 7.76168 7.77153 7.78748 7.79787 7.80118 Alpha virt. eigenvalues -- 7.82567 7.83176 7.83570 7.86196 7.88298 Alpha virt. eigenvalues -- 7.88744 7.89383 7.89965 7.90220 7.91474 Alpha virt. eigenvalues -- 7.94079 7.95462 7.96240 7.96400 7.97145 Alpha virt. eigenvalues -- 7.97873 7.99230 7.99496 7.99792 8.01405 Alpha virt. eigenvalues -- 8.01666 8.02127 8.02344 8.03215 8.03948 Alpha virt. eigenvalues -- 8.04570 8.05820 8.07265 8.07574 8.08025 Alpha virt. eigenvalues -- 8.10840 8.11527 8.11636 8.12560 8.14137 Alpha virt. eigenvalues -- 8.14214 8.15413 8.15700 8.16527 8.17468 Alpha virt. eigenvalues -- 8.17922 8.18595 8.19193 8.20537 8.22433 Alpha virt. eigenvalues -- 8.23168 8.24156 8.26355 8.27438 8.28554 Alpha virt. eigenvalues -- 8.30411 8.30687 8.32335 8.34370 8.35141 Alpha virt. eigenvalues -- 8.35238 8.37113 8.39071 8.39355 8.39974 Alpha virt. eigenvalues -- 8.40833 8.41494 8.42898 8.43594 8.45119 Alpha virt. eigenvalues -- 8.46464 8.47569 8.48225 8.48553 8.49825 Alpha virt. eigenvalues -- 8.50140 8.51288 8.51802 8.54228 8.55471 Alpha virt. eigenvalues -- 8.56327 8.56782 8.57510 8.58597 8.59518 Alpha virt. eigenvalues -- 8.59757 8.60911 8.61370 8.62027 8.62692 Alpha virt. eigenvalues -- 8.63773 8.64414 8.64955 8.66123 8.67362 Alpha virt. eigenvalues -- 8.67774 8.68272 8.69097 8.69401 8.69928 Alpha virt. eigenvalues -- 8.70546 8.71005 8.72252 8.72465 8.74047 Alpha virt. eigenvalues -- 8.74426 8.75417 8.75945 8.77025 8.77343 Alpha virt. eigenvalues -- 8.78383 8.79168 8.79802 8.81284 8.81778 Alpha virt. eigenvalues -- 8.82504 8.83046 8.83619 8.84511 8.85449 Alpha virt. eigenvalues -- 8.86157 8.87331 8.88293 8.88957 8.89262 Alpha virt. eigenvalues -- 8.90739 8.91645 8.91720 8.93109 8.94080 Alpha virt. eigenvalues -- 8.94600 8.95621 8.96262 8.97426 8.99941 Alpha virt. eigenvalues -- 9.00439 9.00867 9.02398 9.03171 9.03219 Alpha virt. eigenvalues -- 9.03686 9.04699 9.05102 9.05904 9.06650 Alpha virt. eigenvalues -- 9.07395 9.07788 9.08642 9.09418 9.10163 Alpha virt. eigenvalues -- 9.10550 9.11270 9.11754 9.12377 9.13323 Alpha virt. eigenvalues -- 9.13845 9.16192 9.17307 9.18216 9.18537 Alpha virt. eigenvalues -- 9.19276 9.19572 9.20513 9.21281 9.22373 Alpha virt. eigenvalues -- 9.22656 9.23944 9.24472 9.24841 9.25296 Alpha virt. eigenvalues -- 9.26266 9.26661 9.27257 9.27847 9.28499 Alpha virt. eigenvalues -- 9.29976 9.30612 9.30781 9.32322 9.32969 Alpha virt. eigenvalues -- 9.34028 9.34920 9.35165 9.35938 9.36539 Alpha virt. eigenvalues -- 9.37116 9.37344 9.37745 9.38191 9.39482 Alpha virt. eigenvalues -- 9.39761 9.40625 9.40809 9.42307 9.42844 Alpha virt. eigenvalues -- 9.43449 9.44009 9.44473 9.45021 9.45578 Alpha virt. eigenvalues -- 9.46772 9.47107 9.48186 9.49260 9.49438 Alpha virt. eigenvalues -- 9.49734 9.50003 9.50877 9.51673 9.52410 Alpha virt. eigenvalues -- 9.52668 9.53395 9.54356 9.55272 9.55678 Alpha virt. eigenvalues -- 9.56575 9.58753 9.59249 9.62503 9.62908 Alpha virt. eigenvalues -- 9.62934 9.63482 9.64682 9.64794 9.65438 Alpha virt. eigenvalues -- 9.65672 9.66605 9.66686 9.67161 9.68007 Alpha virt. eigenvalues -- 9.68225 9.68429 9.68920 9.70200 9.71238 Alpha virt. eigenvalues -- 9.72189 9.72940 9.73412 9.73790 9.74786 Alpha virt. eigenvalues -- 9.75546 9.77026 9.77312 9.77631 9.78680 Alpha virt. eigenvalues -- 9.79289 9.79741 9.80078 9.80884 9.81910 Alpha virt. eigenvalues -- 9.82079 9.82632 9.84091 9.84999 9.85828 Alpha virt. eigenvalues -- 9.87468 9.87840 9.89086 9.89626 9.90362 Alpha virt. eigenvalues -- 9.90893 9.91302 9.92057 9.92873 9.93940 Alpha virt. eigenvalues -- 9.94256 9.95123 9.95445 9.95710 9.96766 Alpha virt. eigenvalues -- 9.97289 9.97970 9.98997 9.99724 10.00056 Alpha virt. eigenvalues -- 10.01299 10.04292 10.04689 10.05308 10.06108 Alpha virt. eigenvalues -- 10.08201 10.09417 10.09876 10.10857 10.12618 Alpha virt. eigenvalues -- 10.13049 10.13964 10.14947 10.15278 10.17022 Alpha virt. eigenvalues -- 10.17229 10.18298 10.19106 10.20837 10.22093 Alpha virt. eigenvalues -- 10.23742 10.30747 10.31255 10.33404 10.37022 Alpha virt. eigenvalues -- 10.37680 10.41067 10.42648 10.44423 10.44968 Alpha virt. eigenvalues -- 10.47214 10.48110 10.48480 10.51844 10.52322 Alpha virt. eigenvalues -- 10.53680 10.54226 10.55079 10.55639 10.56311 Alpha virt. eigenvalues -- 10.57623 10.58604 10.63154 10.63683 10.65923 Alpha virt. eigenvalues -- 10.67035 10.67381 10.68810 10.70786 10.71268 Alpha virt. eigenvalues -- 10.71547 10.72078 10.72827 10.73566 10.74051 Alpha virt. eigenvalues -- 10.74175 10.74693 10.76264 10.77230 10.77563 Alpha virt. eigenvalues -- 10.78315 10.78654 10.79068 10.82066 10.83664 Alpha virt. eigenvalues -- 10.83963 10.84206 10.87221 10.88342 10.90557 Alpha virt. eigenvalues -- 10.92193 10.93596 10.96562 10.97231 10.98878 Alpha virt. eigenvalues -- 10.99537 11.00663 11.00990 11.03622 11.04576 Alpha virt. eigenvalues -- 11.05343 11.06102 11.07840 11.08283 11.08708 Alpha virt. eigenvalues -- 11.09806 11.10867 11.14033 11.17519 11.18303 Alpha virt. eigenvalues -- 11.18943 11.23501 11.24530 11.25841 11.26238 Alpha virt. eigenvalues -- 11.27041 11.29279 11.30290 11.32134 11.34993 Alpha virt. eigenvalues -- 11.36333 11.38024 11.39064 11.40629 11.41331 Alpha virt. eigenvalues -- 11.45918 11.51413 11.52521 11.57100 11.57950 Alpha virt. eigenvalues -- 11.60705 11.62575 11.65545 11.70931 11.73058 Alpha virt. eigenvalues -- 11.82831 11.87437 11.89522 11.91267 11.92419 Alpha virt. eigenvalues -- 11.93492 11.99173 12.00812 12.02228 12.05938 Alpha virt. eigenvalues -- 12.29081 12.32084 12.38575 12.51476 12.94941 Alpha virt. eigenvalues -- 12.99570 13.03288 13.03375 13.09118 13.09880 Alpha virt. eigenvalues -- 13.11327 13.15268 13.20011 13.28817 13.30101 Alpha virt. eigenvalues -- 13.31999 13.33560 13.36795 13.38591 13.41038 Alpha virt. eigenvalues -- 13.42094 13.43573 13.49475 13.50163 13.79788 Alpha virt. eigenvalues -- 13.79937 13.81406 13.90630 13.91096 13.97672 Alpha virt. eigenvalues -- 14.04190 14.06126 14.06691 14.28667 15.45460 Alpha virt. eigenvalues -- 25.18617 25.38201 25.43812 25.57318 25.63863 Alpha virt. eigenvalues -- 27.14184 29.05079 29.07153 29.08813 29.14067 Alpha virt. eigenvalues -- 29.18554 29.23149 29.25508 29.29606 29.32301 Alpha virt. eigenvalues -- 29.36267 29.38376 29.47144 29.53160 29.54035 Alpha virt. eigenvalues -- 29.56952 30.34490 30.35162 30.37628 30.39948 Alpha virt. eigenvalues -- 30.40795 30.42471 30.45511 30.46042 30.47804 Alpha virt. eigenvalues -- 39.76020 39.81111 39.82922 49.97653 85.82799 Alpha virt. eigenvalues -- 86.01249 86.02342 86.20287 86.24016 86.33103 Alpha virt. eigenvalues -- 142.53792 142.54198 142.56725 142.59090 142.59819 Alpha virt. eigenvalues -- 142.59989 142.65798 142.66156 142.69997 189.96639 Alpha virt. eigenvalues -- 190.02251 190.04214 243.51021 441.62296 441.91166 Alpha virt. eigenvalues -- 442.03020 442.19720 442.34349 Beta occ. eigenvalues -- -88.64106 -88.62984 -88.62927 -88.59429 -88.59400 Beta occ. eigenvalues -- -19.08727 -14.38938 -14.38913 -14.37566 -10.25889 Beta occ. eigenvalues -- -10.25793 -10.25502 -10.25495 -10.25194 -10.24839 Beta occ. eigenvalues -- -10.23191 -10.23173 -10.22246 -7.94173 -7.93124 Beta occ. eigenvalues -- -7.93071 -7.89787 -7.89749 -5.88237 -5.87763 Beta occ. eigenvalues -- -5.87171 -5.87121 -5.86963 -5.86711 -5.86653 Beta occ. eigenvalues -- -5.85927 -5.85874 -5.83875 -5.83840 -5.83005 Beta occ. eigenvalues -- -5.82964 -5.82871 -5.82835 -2.58263 -1.60423 Beta occ. eigenvalues -- -1.55900 -1.55863 -1.00308 -0.97591 -0.97056 Beta occ. eigenvalues -- -0.90256 -0.79823 -0.79645 -0.78933 -0.76915 Beta occ. eigenvalues -- -0.72151 -0.70030 -0.69664 -0.66908 -0.66106 Beta occ. eigenvalues -- -0.65537 -0.60477 -0.60151 -0.58151 -0.53396 Beta occ. eigenvalues -- -0.52275 -0.50985 -0.50112 -0.49853 -0.48952 Beta occ. eigenvalues -- -0.48761 -0.45552 -0.45195 -0.45058 -0.42464 Beta occ. eigenvalues -- -0.41879 -0.41709 -0.40105 -0.39976 -0.38624 Beta occ. eigenvalues -- -0.37887 -0.37366 -0.36900 -0.36568 -0.36232 Beta occ. eigenvalues -- -0.35697 -0.34983 -0.34884 -0.33788 -0.33674 Beta occ. eigenvalues -- -0.32323 -0.32080 -0.30927 -0.30693 -0.29950 Beta occ. eigenvalues -- -0.26972 -0.26875 -0.26025 -0.24813 -0.22339 Beta occ. eigenvalues -- -0.21312 -0.18080 -0.17242 -0.14415 Beta virt. eigenvalues -- -0.06732 -0.05421 -0.03314 -0.02977 -0.02424 Beta virt. eigenvalues -- -0.01486 -0.01433 -0.00652 -0.00303 0.00032 Beta virt. eigenvalues -- 0.01232 0.01701 0.01866 0.01941 0.02255 Beta virt. eigenvalues -- 0.02715 0.03124 0.03874 0.05069 0.05181 Beta virt. eigenvalues -- 0.05337 0.05942 0.06289 0.06489 0.06751 Beta virt. eigenvalues -- 0.07069 0.07308 0.07926 0.08056 0.08992 Beta virt. eigenvalues -- 0.09783 0.10066 0.10708 0.10894 0.11039 Beta virt. eigenvalues -- 0.11373 0.11995 0.12136 0.12428 0.13086 Beta virt. eigenvalues -- 0.13670 0.14026 0.14316 0.14580 0.14841 Beta virt. eigenvalues -- 0.15433 0.15588 0.16003 0.16264 0.16603 Beta virt. eigenvalues -- 0.16979 0.17824 0.18004 0.18215 0.18368 Beta virt. eigenvalues -- 0.18949 0.19479 0.19788 0.20260 0.20356 Beta virt. eigenvalues -- 0.20867 0.20985 0.21387 0.21740 0.22001 Beta virt. eigenvalues -- 0.22155 0.22231 0.22463 0.22888 0.23236 Beta virt. eigenvalues -- 0.23583 0.23841 0.24092 0.25004 0.25151 Beta virt. eigenvalues -- 0.25328 0.25506 0.25941 0.26127 0.26353 Beta virt. eigenvalues -- 0.27078 0.27433 0.27467 0.27823 0.28149 Beta virt. eigenvalues -- 0.28358 0.28914 0.29613 0.29887 0.30216 Beta virt. eigenvalues -- 0.30516 0.30690 0.30809 0.31028 0.31372 Beta virt. eigenvalues -- 0.31454 0.31723 0.32337 0.32790 0.32987 Beta virt. eigenvalues -- 0.33680 0.34409 0.34666 0.35091 0.35272 Beta virt. eigenvalues -- 0.35968 0.36068 0.36454 0.36894 0.36960 Beta virt. eigenvalues -- 0.37101 0.37941 0.38189 0.38734 0.39120 Beta virt. eigenvalues -- 0.39236 0.39491 0.40438 0.40469 0.40880 Beta virt. eigenvalues -- 0.41310 0.42160 0.42483 0.42818 0.43289 Beta virt. eigenvalues -- 0.43938 0.44387 0.44663 0.45112 0.45140 Beta virt. eigenvalues -- 0.46440 0.46987 0.47481 0.47858 0.48517 Beta virt. eigenvalues -- 0.49155 0.49504 0.49700 0.50032 0.50652 Beta virt. eigenvalues -- 0.51326 0.51780 0.52063 0.52481 0.52676 Beta virt. eigenvalues -- 0.53558 0.54188 0.54309 0.54780 0.55148 Beta virt. eigenvalues -- 0.55656 0.55995 0.56634 0.57261 0.57561 Beta virt. eigenvalues -- 0.58126 0.58430 0.58966 0.59365 0.59943 Beta virt. eigenvalues -- 0.60149 0.60397 0.60594 0.61349 0.61604 Beta virt. eigenvalues -- 0.62428 0.62720 0.63032 0.63188 0.64066 Beta virt. eigenvalues -- 0.64349 0.64467 0.64977 0.66050 0.66563 Beta virt. eigenvalues -- 0.66671 0.67040 0.67561 0.68313 0.68908 Beta virt. eigenvalues -- 0.69240 0.69864 0.70381 0.71850 0.72145 Beta virt. eigenvalues -- 0.72947 0.73193 0.74145 0.74526 0.75052 Beta virt. eigenvalues -- 0.75236 0.75755 0.76693 0.77290 0.77850 Beta virt. eigenvalues -- 0.78259 0.78997 0.79241 0.79657 0.80038 Beta virt. eigenvalues -- 0.80607 0.81093 0.81186 0.81607 0.82192 Beta virt. eigenvalues -- 0.82462 0.82737 0.83352 0.84137 0.84515 Beta virt. eigenvalues -- 0.84712 0.85063 0.85456 0.85829 0.86068 Beta virt. eigenvalues -- 0.86248 0.86778 0.87829 0.88790 0.89146 Beta virt. eigenvalues -- 0.89283 0.89620 0.90230 0.90833 0.91360 Beta virt. eigenvalues -- 0.91651 0.91898 0.92715 0.92783 0.93085 Beta virt. eigenvalues -- 0.93683 0.94063 0.94166 0.94474 0.95597 Beta virt. eigenvalues -- 0.95849 0.96449 0.96743 0.97323 0.97573 Beta virt. eigenvalues -- 0.98135 0.98335 0.98777 0.99062 0.99532 Beta virt. eigenvalues -- 1.00041 1.00524 1.00963 1.01195 1.02069 Beta virt. eigenvalues -- 1.02366 1.02845 1.02993 1.03432 1.03698 Beta virt. eigenvalues -- 1.04044 1.04584 1.05602 1.05799 1.06057 Beta virt. eigenvalues -- 1.06234 1.07008 1.07380 1.07866 1.08249 Beta virt. eigenvalues -- 1.08539 1.08620 1.08907 1.09007 1.09548 Beta virt. eigenvalues -- 1.09794 1.10332 1.10688 1.11503 1.11659 Beta virt. eigenvalues -- 1.12387 1.12651 1.13096 1.13783 1.14123 Beta virt. eigenvalues -- 1.14228 1.14967 1.15804 1.15832 1.16469 Beta virt. eigenvalues -- 1.16510 1.16811 1.16948 1.17529 1.18151 Beta virt. eigenvalues -- 1.18223 1.18880 1.19134 1.19338 1.19655 Beta virt. eigenvalues -- 1.20123 1.20802 1.21347 1.21589 1.22032 Beta virt. eigenvalues -- 1.22219 1.22562 1.23091 1.23141 1.23913 Beta virt. eigenvalues -- 1.24066 1.24226 1.24759 1.24983 1.25142 Beta virt. eigenvalues -- 1.25608 1.26104 1.26679 1.26973 1.27090 Beta virt. eigenvalues -- 1.27415 1.28639 1.29194 1.29631 1.30639 Beta virt. eigenvalues -- 1.30795 1.31178 1.31613 1.31872 1.32442 Beta virt. eigenvalues -- 1.32627 1.33219 1.33877 1.34473 1.36018 Beta virt. eigenvalues -- 1.36491 1.36688 1.37115 1.37236 1.38380 Beta virt. eigenvalues -- 1.38660 1.39408 1.39911 1.40396 1.40750 Beta virt. eigenvalues -- 1.41232 1.42311 1.42489 1.42641 1.43233 Beta virt. eigenvalues -- 1.43774 1.44342 1.45109 1.45380 1.45770 Beta virt. eigenvalues -- 1.46551 1.47486 1.48036 1.48545 1.48814 Beta virt. eigenvalues -- 1.49317 1.49715 1.49883 1.50590 1.50826 Beta virt. eigenvalues -- 1.51129 1.52216 1.52551 1.52741 1.53114 Beta virt. eigenvalues -- 1.53442 1.54064 1.54908 1.55572 1.55715 Beta virt. eigenvalues -- 1.56673 1.57588 1.58015 1.58640 1.58833 Beta virt. eigenvalues -- 1.59572 1.59827 1.60137 1.60678 1.60998 Beta virt. eigenvalues -- 1.61692 1.62493 1.63152 1.63612 1.63733 Beta virt. eigenvalues -- 1.64351 1.64641 1.65363 1.65691 1.65909 Beta virt. eigenvalues -- 1.66755 1.67121 1.67442 1.68478 1.69019 Beta virt. eigenvalues -- 1.69503 1.69907 1.70482 1.71455 1.71670 Beta virt. eigenvalues -- 1.71872 1.72999 1.73193 1.73423 1.74947 Beta virt. eigenvalues -- 1.75420 1.75937 1.76356 1.76859 1.76918 Beta virt. eigenvalues -- 1.78161 1.79264 1.79658 1.80637 1.81041 Beta virt. eigenvalues -- 1.81850 1.82087 1.82866 1.83303 1.83588 Beta virt. eigenvalues -- 1.84242 1.85585 1.86242 1.86694 1.86976 Beta virt. eigenvalues -- 1.87738 1.88282 1.89060 1.89427 1.90083 Beta virt. eigenvalues -- 1.91100 1.91785 1.92144 1.92385 1.93148 Beta virt. eigenvalues -- 1.93859 1.94292 1.94633 1.95175 1.96379 Beta virt. eigenvalues -- 1.96770 1.97470 1.97741 1.98534 1.98939 Beta virt. eigenvalues -- 1.99414 1.99893 2.00308 2.01061 2.01633 Beta virt. eigenvalues -- 2.01856 2.02262 2.02670 2.03650 2.04131 Beta virt. eigenvalues -- 2.04965 2.05775 2.06165 2.06492 2.07345 Beta virt. eigenvalues -- 2.07403 2.08127 2.08696 2.09002 2.09379 Beta virt. eigenvalues -- 2.10125 2.11351 2.11426 2.11984 2.12350 Beta virt. eigenvalues -- 2.12713 2.12879 2.13823 2.14345 2.15021 Beta virt. eigenvalues -- 2.15882 2.16330 2.16855 2.17259 2.18092 Beta virt. eigenvalues -- 2.18459 2.19085 2.19457 2.20414 2.21524 Beta virt. eigenvalues -- 2.21999 2.22420 2.22918 2.23342 2.24114 Beta virt. eigenvalues -- 2.24741 2.25218 2.26085 2.26519 2.27252 Beta virt. eigenvalues -- 2.27713 2.28675 2.29588 2.30399 2.30963 Beta virt. eigenvalues -- 2.31492 2.31767 2.31977 2.33155 2.33216 Beta virt. eigenvalues -- 2.33452 2.34531 2.35252 2.35613 2.36441 Beta virt. eigenvalues -- 2.37371 2.38549 2.38949 2.39214 2.40096 Beta virt. eigenvalues -- 2.40678 2.40929 2.41308 2.42001 2.42404 Beta virt. eigenvalues -- 2.43402 2.44051 2.44392 2.44587 2.45139 Beta virt. eigenvalues -- 2.46456 2.47334 2.47779 2.48370 2.49070 Beta virt. eigenvalues -- 2.49963 2.50532 2.51309 2.51762 2.52634 Beta virt. eigenvalues -- 2.53488 2.54188 2.54480 2.55474 2.56139 Beta virt. eigenvalues -- 2.56525 2.57441 2.57691 2.58244 2.59070 Beta virt. eigenvalues -- 2.59262 2.59746 2.60526 2.61307 2.61578 Beta virt. eigenvalues -- 2.62301 2.62945 2.63827 2.64154 2.64475 Beta virt. eigenvalues -- 2.65671 2.66434 2.66678 2.67262 2.67635 Beta virt. eigenvalues -- 2.68507 2.69279 2.69732 2.69990 2.70628 Beta virt. eigenvalues -- 2.70921 2.72295 2.72934 2.73339 2.73677 Beta virt. eigenvalues -- 2.74609 2.75342 2.75468 2.76039 2.76176 Beta virt. eigenvalues -- 2.77478 2.77931 2.78164 2.79360 2.79904 Beta virt. eigenvalues -- 2.80137 2.80261 2.80864 2.80994 2.81771 Beta virt. eigenvalues -- 2.82100 2.82703 2.82999 2.84088 2.84668 Beta virt. eigenvalues -- 2.85025 2.85894 2.86147 2.86738 2.87184 Beta virt. eigenvalues -- 2.88086 2.88937 2.89024 2.89520 2.90054 Beta virt. eigenvalues -- 2.90790 2.91406 2.92103 2.92313 2.92819 Beta virt. eigenvalues -- 2.93573 2.93664 2.94744 2.94851 2.95527 Beta virt. eigenvalues -- 2.96123 2.96998 2.97514 2.97710 2.98076 Beta virt. eigenvalues -- 2.98751 2.99414 2.99740 3.00344 3.00844 Beta virt. eigenvalues -- 3.01195 3.02005 3.02273 3.02738 3.03029 Beta virt. eigenvalues -- 3.03791 3.04572 3.04670 3.05206 3.05433 Beta virt. eigenvalues -- 3.06135 3.06669 3.07037 3.07383 3.07650 Beta virt. eigenvalues -- 3.08089 3.08518 3.08693 3.09085 3.09588 Beta virt. eigenvalues -- 3.10392 3.10548 3.10747 3.11028 3.11228 Beta virt. eigenvalues -- 3.11698 3.11976 3.12307 3.13066 3.13322 Beta virt. eigenvalues -- 3.13696 3.14178 3.14400 3.14586 3.15069 Beta virt. eigenvalues -- 3.15312 3.15645 3.16643 3.17308 3.17613 Beta virt. eigenvalues -- 3.17947 3.18550 3.18881 3.19310 3.19768 Beta virt. eigenvalues -- 3.20053 3.20356 3.20662 3.21317 3.22055 Beta virt. eigenvalues -- 3.22448 3.22631 3.23196 3.23848 3.24300 Beta virt. eigenvalues -- 3.24510 3.25218 3.25787 3.26145 3.26584 Beta virt. eigenvalues -- 3.27105 3.27591 3.27944 3.28829 3.29221 Beta virt. eigenvalues -- 3.30002 3.30275 3.30669 3.31070 3.31619 Beta virt. eigenvalues -- 3.32474 3.33148 3.33190 3.33774 3.34535 Beta virt. eigenvalues -- 3.35271 3.35702 3.36018 3.36339 3.37014 Beta virt. eigenvalues -- 3.37385 3.37906 3.38300 3.38971 3.39395 Beta virt. eigenvalues -- 3.39663 3.40141 3.40498 3.40754 3.41287 Beta virt. eigenvalues -- 3.41861 3.41995 3.42501 3.43692 3.44356 Beta virt. eigenvalues -- 3.45633 3.45730 3.46212 3.46661 3.47352 Beta virt. eigenvalues -- 3.48151 3.49502 3.49581 3.50303 3.50456 Beta virt. eigenvalues -- 3.51011 3.51196 3.51837 3.52449 3.52755 Beta virt. eigenvalues -- 3.53518 3.54152 3.54470 3.54838 3.55160 Beta virt. eigenvalues -- 3.55703 3.56321 3.56993 3.57212 3.57670 Beta virt. eigenvalues -- 3.57785 3.58541 3.58886 3.59761 3.60136 Beta virt. eigenvalues -- 3.60372 3.61223 3.61475 3.62736 3.63131 Beta virt. eigenvalues -- 3.63985 3.64129 3.64548 3.65334 3.65661 Beta virt. eigenvalues -- 3.66222 3.66526 3.67177 3.67958 3.68254 Beta virt. eigenvalues -- 3.68953 3.69280 3.69971 3.70092 3.70974 Beta virt. eigenvalues -- 3.71857 3.72087 3.72604 3.72818 3.73126 Beta virt. eigenvalues -- 3.73633 3.74160 3.74602 3.74797 3.75204 Beta virt. eigenvalues -- 3.75705 3.75953 3.76408 3.76924 3.77295 Beta virt. eigenvalues -- 3.78016 3.78476 3.78874 3.80045 3.80115 Beta virt. eigenvalues -- 3.80232 3.80975 3.81115 3.81388 3.82820 Beta virt. eigenvalues -- 3.83087 3.83662 3.83977 3.84419 3.84722 Beta virt. eigenvalues -- 3.85424 3.85938 3.86136 3.86327 3.87067 Beta virt. eigenvalues -- 3.87515 3.88039 3.88573 3.89401 3.89658 Beta virt. eigenvalues -- 3.90012 3.90451 3.91011 3.91291 3.91864 Beta virt. eigenvalues -- 3.92371 3.93022 3.93440 3.94144 3.95190 Beta virt. eigenvalues -- 3.95583 3.95678 3.96342 3.96406 3.96786 Beta virt. eigenvalues -- 3.97927 3.98152 3.98739 3.99198 4.00230 Beta virt. eigenvalues -- 4.00992 4.01119 4.01846 4.02458 4.02991 Beta virt. eigenvalues -- 4.03624 4.04231 4.04828 4.05159 4.05492 Beta virt. eigenvalues -- 4.06207 4.06756 4.07244 4.07953 4.08859 Beta virt. eigenvalues -- 4.09225 4.10132 4.10769 4.10983 4.11947 Beta virt. eigenvalues -- 4.12453 4.12889 4.13199 4.13946 4.14745 Beta virt. eigenvalues -- 4.14954 4.16226 4.16620 4.17330 4.17434 Beta virt. eigenvalues -- 4.18779 4.18902 4.19070 4.19626 4.21007 Beta virt. eigenvalues -- 4.21200 4.22655 4.23265 4.23310 4.24061 Beta virt. eigenvalues -- 4.24276 4.24857 4.25657 4.26203 4.26445 Beta virt. eigenvalues -- 4.27477 4.27813 4.28447 4.29250 4.29686 Beta virt. eigenvalues -- 4.30451 4.31084 4.32114 4.32715 4.33153 Beta virt. eigenvalues -- 4.34335 4.35016 4.35527 4.36377 4.36779 Beta virt. eigenvalues -- 4.38663 4.39106 4.39376 4.39661 4.41028 Beta virt. eigenvalues -- 4.42551 4.43592 4.44104 4.44239 4.45602 Beta virt. eigenvalues -- 4.47008 4.47198 4.47885 4.48783 4.50238 Beta virt. eigenvalues -- 4.50434 4.51224 4.52025 4.53396 4.55248 Beta virt. eigenvalues -- 4.55368 4.56098 4.57068 4.58276 4.59401 Beta virt. eigenvalues -- 4.59882 4.60990 4.61204 4.61970 4.63559 Beta virt. eigenvalues -- 4.64203 4.66117 4.66654 4.67089 4.67841 Beta virt. eigenvalues -- 4.69568 4.70008 4.72959 4.73120 4.74496 Beta virt. eigenvalues -- 4.76203 4.76983 4.77496 4.78215 4.79032 Beta virt. eigenvalues -- 4.81365 4.82121 4.83287 4.85363 4.85739 Beta virt. eigenvalues -- 4.87245 4.88921 4.89576 4.91017 4.93272 Beta virt. eigenvalues -- 4.95194 4.95867 4.97220 4.99249 4.99898 Beta virt. eigenvalues -- 5.01044 5.02846 5.03361 5.07591 5.09263 Beta virt. eigenvalues -- 5.10177 5.11459 5.14702 5.16514 5.16829 Beta virt. eigenvalues -- 5.19445 5.20726 5.22908 5.24619 5.27319 Beta virt. eigenvalues -- 5.29245 5.30670 5.30998 5.32313 5.33128 Beta virt. eigenvalues -- 5.34426 5.36226 5.39555 5.40658 5.42264 Beta virt. eigenvalues -- 5.42695 5.44268 5.46601 5.46864 5.48553 Beta virt. eigenvalues -- 5.50915 5.51465 5.52318 5.53481 5.54586 Beta virt. eigenvalues -- 5.55329 5.57259 5.58898 5.59283 5.60358 Beta virt. eigenvalues -- 5.61016 5.61472 5.62658 5.63007 5.66050 Beta virt. eigenvalues -- 5.67853 5.68429 5.69731 5.72408 5.75721 Beta virt. eigenvalues -- 5.77937 5.78521 5.80797 5.82246 5.82882 Beta virt. eigenvalues -- 5.84635 5.86683 5.87645 5.88217 5.88984 Beta virt. eigenvalues -- 5.91266 5.92410 5.97421 5.98165 6.00523 Beta virt. eigenvalues -- 6.03261 6.04234 6.05307 6.06171 6.07749 Beta virt. eigenvalues -- 6.08750 6.09492 6.11344 6.12879 6.15030 Beta virt. eigenvalues -- 6.15283 6.16713 6.17729 6.19393 6.20287 Beta virt. eigenvalues -- 6.20791 6.21546 6.22285 6.23432 6.23972 Beta virt. eigenvalues -- 6.24461 6.25005 6.25827 6.26754 6.27566 Beta virt. eigenvalues -- 6.28150 6.29745 6.31534 6.32063 6.32653 Beta virt. eigenvalues -- 6.33137 6.33571 6.33717 6.34475 6.35756 Beta virt. eigenvalues -- 6.36056 6.37693 6.38171 6.38424 6.39232 Beta virt. eigenvalues -- 6.39593 6.40251 6.41143 6.41794 6.43145 Beta virt. eigenvalues -- 6.43795 6.44076 6.44617 6.45475 6.45641 Beta virt. eigenvalues -- 6.46647 6.48355 6.48917 6.50340 6.50777 Beta virt. eigenvalues -- 6.51898 6.52433 6.53781 6.54210 6.55043 Beta virt. eigenvalues -- 6.56273 6.56524 6.56739 6.58113 6.59731 Beta virt. eigenvalues -- 6.60779 6.61145 6.61550 6.62062 6.63135 Beta virt. eigenvalues -- 6.64443 6.65226 6.65904 6.66124 6.66459 Beta virt. eigenvalues -- 6.66904 6.67419 6.69008 6.69506 6.70168 Beta virt. eigenvalues -- 6.70797 6.70820 6.72283 6.73305 6.73788 Beta virt. eigenvalues -- 6.75442 6.76156 6.76349 6.76707 6.77204 Beta virt. eigenvalues -- 6.77834 6.79005 6.79346 6.80107 6.80393 Beta virt. eigenvalues -- 6.80459 6.81234 6.83115 6.83962 6.84659 Beta virt. eigenvalues -- 6.84999 6.85670 6.85750 6.86717 6.87476 Beta virt. eigenvalues -- 6.87704 6.88538 6.89276 6.89891 6.90256 Beta virt. eigenvalues -- 6.91149 6.92515 6.93577 6.93971 6.95383 Beta virt. eigenvalues -- 6.96033 6.97046 6.97396 6.97874 6.98587 Beta virt. eigenvalues -- 6.98935 6.99326 6.99938 7.00491 7.02034 Beta virt. eigenvalues -- 7.02410 7.03001 7.04372 7.04832 7.06074 Beta virt. eigenvalues -- 7.08071 7.08397 7.08792 7.09385 7.09628 Beta virt. eigenvalues -- 7.10503 7.11230 7.12009 7.12333 7.14187 Beta virt. eigenvalues -- 7.14452 7.15411 7.16361 7.16773 7.17553 Beta virt. eigenvalues -- 7.18325 7.19252 7.19807 7.21085 7.21426 Beta virt. eigenvalues -- 7.22008 7.22682 7.24300 7.24679 7.25768 Beta virt. eigenvalues -- 7.26525 7.26754 7.27361 7.28497 7.29287 Beta virt. eigenvalues -- 7.29534 7.30307 7.30893 7.33054 7.34287 Beta virt. eigenvalues -- 7.34598 7.36156 7.36470 7.37418 7.39377 Beta virt. eigenvalues -- 7.39970 7.40116 7.41918 7.42598 7.43016 Beta virt. eigenvalues -- 7.44610 7.45284 7.45870 7.47004 7.48182 Beta virt. eigenvalues -- 7.49276 7.50496 7.51553 7.54438 7.55089 Beta virt. eigenvalues -- 7.56762 7.58209 7.59823 7.60312 7.60885 Beta virt. eigenvalues -- 7.62255 7.63458 7.65571 7.67982 7.68391 Beta virt. eigenvalues -- 7.68653 7.70473 7.71113 7.73979 7.75084 Beta virt. eigenvalues -- 7.76168 7.77153 7.78748 7.79787 7.80118 Beta virt. eigenvalues -- 7.82567 7.83176 7.83570 7.86196 7.88298 Beta virt. eigenvalues -- 7.88744 7.89383 7.89965 7.90220 7.91474 Beta virt. eigenvalues -- 7.94079 7.95462 7.96240 7.96400 7.97145 Beta virt. eigenvalues -- 7.97873 7.99230 7.99496 7.99792 8.01405 Beta virt. eigenvalues -- 8.01666 8.02127 8.02344 8.03215 8.03948 Beta virt. eigenvalues -- 8.04570 8.05820 8.07265 8.07574 8.08025 Beta virt. eigenvalues -- 8.10840 8.11527 8.11636 8.12560 8.14137 Beta virt. eigenvalues -- 8.14214 8.15413 8.15700 8.16527 8.17468 Beta virt. eigenvalues -- 8.17922 8.18595 8.19193 8.20537 8.22433 Beta virt. eigenvalues -- 8.23168 8.24156 8.26355 8.27438 8.28554 Beta virt. eigenvalues -- 8.30411 8.30687 8.32335 8.34370 8.35141 Beta virt. eigenvalues -- 8.35238 8.37113 8.39071 8.39355 8.39974 Beta virt. eigenvalues -- 8.40833 8.41494 8.42898 8.43594 8.45119 Beta virt. eigenvalues -- 8.46464 8.47569 8.48225 8.48553 8.49825 Beta virt. eigenvalues -- 8.50140 8.51288 8.51802 8.54228 8.55471 Beta virt. eigenvalues -- 8.56327 8.56782 8.57510 8.58597 8.59518 Beta virt. eigenvalues -- 8.59757 8.60911 8.61370 8.62027 8.62692 Beta virt. eigenvalues -- 8.63773 8.64414 8.64955 8.66123 8.67362 Beta virt. eigenvalues -- 8.67774 8.68272 8.69097 8.69401 8.69928 Beta virt. eigenvalues -- 8.70546 8.71005 8.72252 8.72465 8.74047 Beta virt. eigenvalues -- 8.74426 8.75417 8.75945 8.77025 8.77343 Beta virt. eigenvalues -- 8.78383 8.79168 8.79802 8.81284 8.81778 Beta virt. eigenvalues -- 8.82504 8.83046 8.83619 8.84511 8.85449 Beta virt. eigenvalues -- 8.86157 8.87331 8.88293 8.88957 8.89262 Beta virt. eigenvalues -- 8.90739 8.91645 8.91720 8.93109 8.94080 Beta virt. eigenvalues -- 8.94600 8.95621 8.96262 8.97426 8.99941 Beta virt. eigenvalues -- 9.00439 9.00867 9.02398 9.03171 9.03219 Beta virt. eigenvalues -- 9.03686 9.04699 9.05102 9.05904 9.06650 Beta virt. eigenvalues -- 9.07395 9.07788 9.08642 9.09418 9.10163 Beta virt. eigenvalues -- 9.10550 9.11270 9.11754 9.12377 9.13323 Beta virt. eigenvalues -- 9.13845 9.16192 9.17307 9.18216 9.18537 Beta virt. eigenvalues -- 9.19276 9.19572 9.20513 9.21281 9.22373 Beta virt. eigenvalues -- 9.22656 9.23944 9.24472 9.24841 9.25296 Beta virt. eigenvalues -- 9.26266 9.26661 9.27257 9.27847 9.28499 Beta virt. eigenvalues -- 9.29976 9.30612 9.30781 9.32322 9.32969 Beta virt. eigenvalues -- 9.34028 9.34920 9.35165 9.35938 9.36539 Beta virt. eigenvalues -- 9.37116 9.37344 9.37745 9.38191 9.39482 Beta virt. eigenvalues -- 9.39761 9.40625 9.40809 9.42307 9.42844 Beta virt. eigenvalues -- 9.43449 9.44009 9.44473 9.45021 9.45578 Beta virt. eigenvalues -- 9.46772 9.47107 9.48186 9.49260 9.49438 Beta virt. eigenvalues -- 9.49734 9.50003 9.50877 9.51673 9.52410 Beta virt. eigenvalues -- 9.52668 9.53395 9.54356 9.55272 9.55678 Beta virt. eigenvalues -- 9.56575 9.58753 9.59249 9.62503 9.62908 Beta virt. eigenvalues -- 9.62934 9.63482 9.64682 9.64794 9.65438 Beta virt. eigenvalues -- 9.65672 9.66605 9.66686 9.67161 9.68007 Beta virt. eigenvalues -- 9.68225 9.68429 9.68920 9.70200 9.71238 Beta virt. eigenvalues -- 9.72189 9.72940 9.73412 9.73790 9.74786 Beta virt. eigenvalues -- 9.75546 9.77026 9.77312 9.77631 9.78680 Beta virt. eigenvalues -- 9.79289 9.79741 9.80078 9.80884 9.81910 Beta virt. eigenvalues -- 9.82079 9.82632 9.84091 9.84999 9.85828 Beta virt. eigenvalues -- 9.87468 9.87840 9.89086 9.89626 9.90362 Beta virt. eigenvalues -- 9.90893 9.91302 9.92057 9.92873 9.93940 Beta virt. eigenvalues -- 9.94256 9.95123 9.95445 9.95710 9.96766 Beta virt. eigenvalues -- 9.97289 9.97970 9.98997 9.99724 10.00056 Beta virt. eigenvalues -- 10.01299 10.04292 10.04689 10.05308 10.06108 Beta virt. eigenvalues -- 10.08201 10.09417 10.09876 10.10857 10.12618 Beta virt. eigenvalues -- 10.13049 10.13964 10.14947 10.15278 10.17022 Beta virt. eigenvalues -- 10.17229 10.18298 10.19106 10.20837 10.22093 Beta virt. eigenvalues -- 10.23742 10.30747 10.31255 10.33404 10.37022 Beta virt. eigenvalues -- 10.37680 10.41067 10.42648 10.44423 10.44968 Beta virt. eigenvalues -- 10.47214 10.48110 10.48480 10.51844 10.52322 Beta virt. eigenvalues -- 10.53680 10.54226 10.55079 10.55639 10.56311 Beta virt. eigenvalues -- 10.57623 10.58604 10.63154 10.63683 10.65923 Beta virt. eigenvalues -- 10.67035 10.67381 10.68810 10.70786 10.71268 Beta virt. eigenvalues -- 10.71547 10.72078 10.72827 10.73566 10.74051 Beta virt. eigenvalues -- 10.74175 10.74693 10.76264 10.77230 10.77563 Beta virt. eigenvalues -- 10.78315 10.78654 10.79068 10.82066 10.83664 Beta virt. eigenvalues -- 10.83963 10.84206 10.87221 10.88342 10.90557 Beta virt. eigenvalues -- 10.92193 10.93596 10.96562 10.97231 10.98878 Beta virt. eigenvalues -- 10.99537 11.00663 11.00990 11.03622 11.04576 Beta virt. eigenvalues -- 11.05343 11.06102 11.07840 11.08283 11.08708 Beta virt. eigenvalues -- 11.09806 11.10867 11.14033 11.17519 11.18303 Beta virt. eigenvalues -- 11.18943 11.23501 11.24530 11.25841 11.26238 Beta virt. eigenvalues -- 11.27041 11.29279 11.30290 11.32134 11.34993 Beta virt. eigenvalues -- 11.36333 11.38024 11.39064 11.40629 11.41331 Beta virt. eigenvalues -- 11.45918 11.51413 11.52521 11.57100 11.57950 Beta virt. eigenvalues -- 11.60705 11.62575 11.65545 11.70931 11.73058 Beta virt. eigenvalues -- 11.82831 11.87437 11.89522 11.91267 11.92419 Beta virt. eigenvalues -- 11.93492 11.99173 12.00812 12.02228 12.05938 Beta virt. eigenvalues -- 12.29081 12.32084 12.38575 12.51476 12.94941 Beta virt. eigenvalues -- 12.99570 13.03288 13.03375 13.09118 13.09880 Beta virt. eigenvalues -- 13.11327 13.15268 13.20011 13.28817 13.30101 Beta virt. eigenvalues -- 13.31999 13.33560 13.36795 13.38591 13.41038 Beta virt. eigenvalues -- 13.42094 13.43573 13.49475 13.50163 13.79788 Beta virt. eigenvalues -- 13.79937 13.81406 13.90630 13.91096 13.97672 Beta virt. eigenvalues -- 14.04190 14.06126 14.06691 14.28667 15.45460 Beta virt. eigenvalues -- 25.18617 25.38201 25.43812 25.57318 25.63863 Beta virt. eigenvalues -- 27.14184 29.05079 29.07153 29.08813 29.14067 Beta virt. eigenvalues -- 29.18554 29.23149 29.25508 29.29606 29.32301 Beta virt. eigenvalues -- 29.36267 29.38376 29.47144 29.53160 29.54035 Beta virt. eigenvalues -- 29.56952 30.34490 30.35162 30.37628 30.39948 Beta virt. eigenvalues -- 30.40795 30.42471 30.45511 30.46042 30.47804 Beta virt. eigenvalues -- 39.76020 39.81111 39.82922 49.97653 85.82799 Beta virt. eigenvalues -- 86.01249 86.02342 86.20287 86.24016 86.33103 Beta virt. eigenvalues -- 142.53792 142.54198 142.56725 142.59090 142.59819 Beta virt. eigenvalues -- 142.59989 142.65798 142.66156 142.69997 189.96639 Beta virt. eigenvalues -- 190.02251 190.04214 243.51021 441.62296 441.91166 Beta virt. eigenvalues -- 442.03020 442.19720 442.34349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.676284 0.367723 0.388049 -0.036594 -0.054848 -0.014264 2 S 0.367723 15.891441 -0.013660 -0.007780 -0.004045 -0.002848 3 S 0.388049 -0.013660 15.865432 -0.005705 0.013265 0.000026 4 S -0.036594 -0.007780 -0.005705 16.078995 -0.056881 0.000991 5 S -0.054848 -0.004045 0.013265 -0.056881 16.071068 0.000286 6 N -0.014264 -0.002848 0.000026 0.000991 0.000286 7.449288 7 N -0.005877 0.000013 -0.005395 0.000421 0.001120 -0.025325 8 O 0.229643 -0.029079 -0.036581 0.000207 0.000241 0.011400 9 N 0.061016 -0.016273 -0.024418 -0.012432 -0.006342 -0.053472 10 C -0.087594 0.030315 0.001681 -0.002024 0.000319 0.212978 11 H -0.044057 -0.024940 0.000358 -0.000143 -0.000180 -0.006003 12 H 0.030772 0.006747 0.000047 -0.000021 0.000011 -0.037854 13 C -0.126309 -0.024538 0.003357 0.001388 -0.000958 -0.101594 14 H -0.008023 -0.003184 -0.000597 0.000113 0.000027 -0.006745 15 H 0.019365 0.004388 0.000004 -0.000259 -0.000028 -0.001200 16 C -0.023118 -0.000023 -0.011973 0.000021 0.000777 0.001850 17 H -0.010349 0.000010 0.001287 -0.000060 -0.000099 0.000284 18 H -0.002543 0.000355 -0.014012 -0.000012 0.000098 0.000422 19 H 0.008743 -0.000004 0.000449 0.000005 0.000060 -0.000343 20 C -0.021335 -0.042756 -0.030399 0.023861 -0.004177 -0.003721 21 H -0.013200 0.012592 0.002940 -0.010984 -0.001584 -0.001181 22 H -0.015495 -0.013318 -0.015185 0.005564 0.018921 0.000147 23 H 0.015774 -0.000054 0.000500 0.002434 0.000727 0.000012 24 C -0.205102 0.000805 0.000900 0.000022 0.000157 -0.049721 25 H -0.009845 0.000114 -0.000030 0.000020 0.000033 -0.016249 26 H 0.013464 0.000007 -0.000089 -0.000002 -0.000001 0.013589 27 C -0.057685 0.003073 -0.000085 0.000201 0.000156 -0.018048 28 H 0.001064 -0.000272 -0.000033 -0.000001 -0.000001 -0.005925 29 H 0.019746 0.000040 -0.000046 -0.000001 0.000002 0.007030 30 C -0.074749 0.000682 0.014971 0.001444 0.001651 -0.004235 31 H -0.042463 0.000794 -0.022807 -0.000707 -0.002052 0.001676 32 H 0.028820 -0.000138 0.008371 0.000100 -0.000283 0.000227 33 C -0.106947 0.000373 -0.012189 0.000009 -0.000296 -0.009156 34 H 0.003946 -0.000102 -0.002580 -0.000004 0.000009 -0.006332 35 H 0.014771 -0.000005 0.002555 0.000009 0.000019 0.001247 36 C -0.006820 -0.037817 0.000415 0.000703 0.000046 0.357610 37 H 0.005413 0.000188 0.000019 0.000074 0.000006 0.014450 38 H -0.000967 -0.002263 0.000085 -0.000093 -0.000017 -0.041888 39 H -0.012627 0.008632 -0.000001 -0.000239 -0.000075 -0.024263 40 S 0.070358 -0.061860 -0.063707 0.098398 0.103538 -0.000520 7 8 9 10 11 12 1 Mo -0.005877 0.229643 0.061016 -0.087594 -0.044057 0.030772 2 S 0.000013 -0.029079 -0.016273 0.030315 -0.024940 0.006747 3 S -0.005395 -0.036581 -0.024418 0.001681 0.000358 0.000047 4 S 0.000421 0.000207 -0.012432 -0.002024 -0.000143 -0.000021 5 S 0.001120 0.000241 -0.006342 0.000319 -0.000180 0.000011 6 N -0.025325 0.011400 -0.053472 0.212978 -0.006003 -0.037854 7 N 7.414777 -0.000583 -0.055666 -0.000741 0.001157 -0.000177 8 O -0.000583 8.517538 0.002018 0.000203 0.000292 -0.000098 9 N -0.055666 0.002018 7.562160 -0.085376 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0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 40 S 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Mo 0.025861 0.000000 2 S -0.043333 0.000000 3 S -0.045219 0.000000 4 S -0.081038 0.000000 5 S -0.080672 0.000000 6 N -0.642628 0.000000 7 N -0.550830 0.000000 8 O -0.633768 0.000000 9 N -0.454162 0.000000 10 C -0.100542 0.000000 11 H 0.234442 0.000000 12 H 0.113343 0.000000 13 C -0.190103 0.000000 14 H 0.266405 0.000000 15 H 0.187839 0.000000 16 C -0.054458 0.000000 17 H 0.130977 0.000000 18 H 0.148602 0.000000 19 H 0.107542 0.000000 20 C 0.025281 0.000000 21 H 0.128351 0.000000 22 H 0.045369 0.000000 23 H 0.104423 0.000000 24 C -0.112479 0.000000 25 H 0.260071 0.000000 26 H 0.105749 0.000000 27 C -0.227414 0.000000 28 H 0.281084 0.000000 29 H 0.180162 0.000000 30 C -0.169253 0.000000 31 H 0.259703 0.000000 32 H 0.111344 0.000000 33 C -0.180834 0.000000 34 H 0.263173 0.000000 35 H 0.189615 0.000000 36 C -0.002644 0.000000 37 H 0.098715 0.000000 38 H 0.155173 0.000000 39 H 0.135920 0.000000 40 S 0.010236 0.000000 Sum of Mulliken charges = -0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Mo 0.025861 0.000000 2 S -0.043333 0.000000 3 S -0.045219 0.000000 4 S -0.081038 0.000000 5 S -0.080672 0.000000 6 N -0.642628 0.000000 7 N -0.550830 0.000000 8 O -0.633768 0.000000 9 N -0.454162 0.000000 10 C 0.247243 0.000000 13 C 0.264142 0.000000 16 C 0.332662 0.000000 20 C 0.303423 0.000000 24 C 0.253340 0.000000 27 C 0.233832 0.000000 30 C 0.201794 0.000000 33 C 0.271954 0.000000 36 C 0.387163 0.000000 40 S 0.010236 0.000000 Mulliken charges and spin densities condensed to fragments: 1 0.240026 0.000000 2 -0.240026 0.000000 Electronic spatial extent (au): = 6863.8972 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.7943 Y= -0.0782 Z= 3.7521 Tot= 13.3334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -168.1234 YY= -171.0263 ZZ= -169.5269 XY= 0.1328 XZ= 0.4307 YZ= -0.1015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4355 YY= -1.4674 ZZ= 0.0320 XY= 0.1328 XZ= 0.4307 YZ= -0.1015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 120.5031 YYY= 4.1858 ZZZ= -2.4746 XYY= 53.6551 XXY= -0.1807 XXZ= -18.3952 XZZ= 25.4594 YZZ= -2.7871 YYZ= -12.0119 XYZ= 1.5518 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5485.6231 YYYY= -2502.4459 ZZZZ= -1681.1992 XXXY= -2.8225 XXXZ= -11.7916 YYYX= 8.0942 YYYZ= -0.7002 ZZZX= -0.1097 ZZZY= -4.0175 XXYY= -1330.7251 XXZZ= -1166.4414 YYZZ= -670.3883 XXYZ= 3.8576 YYXZ= -10.1961 ZZXY= -3.4692 N-N= 2.778816504322D+03 E-N=-1.181523183590D+04 KE= 2.606668087342D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Mo(95) 0.00000 -0.00000 -0.00000 -0.00000 2 S(33) 0.00000 0.00000 0.00000 0.00000 3 S(33) 0.00000 0.00000 0.00000 0.00000 4 S(33) 0.00000 0.00000 0.00000 0.00000 5 S(33) 0.00000 0.00000 0.00000 0.00000 6 N(14) 0.00000 0.00000 0.00000 0.00000 7 N(14) 0.00000 0.00000 0.00000 0.00000 8 O(17) 0.00000 -0.00000 -0.00000 -0.00000 9 N(14) 0.00000 0.00000 0.00000 0.00000 10 C(13) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 13 C(13) 0.00000 0.00000 0.00000 0.00000 14 H(1) 0.00000 0.00000 0.00000 0.00000 15 H(1) 0.00000 0.00000 0.00000 0.00000 16 C(13) 0.00000 0.00000 0.00000 0.00000 17 H(1) 0.00000 0.00000 0.00000 0.00000 18 H(1) 0.00000 0.00000 0.00000 0.00000 19 H(1) 0.00000 0.00000 0.00000 0.00000 20 C(13) 0.00000 0.00000 0.00000 0.00000 21 H(1) 0.00000 0.00000 0.00000 0.00000 22 H(1) 0.00000 0.00000 0.00000 0.00000 23 H(1) 0.00000 0.00000 0.00000 0.00000 24 C(13) 0.00000 0.00000 0.00000 0.00000 25 H(1) 0.00000 0.00000 0.00000 0.00000 26 H(1) 0.00000 0.00000 0.00000 0.00000 27 C(13) 0.00000 0.00000 0.00000 0.00000 28 H(1) 0.00000 0.00000 0.00000 0.00000 29 H(1) 0.00000 0.00000 0.00000 0.00000 30 C(13) 0.00000 0.00000 0.00000 0.00000 31 H(1) 0.00000 0.00000 0.00000 0.00000 32 H(1) 0.00000 0.00000 0.00000 0.00000 33 C(13) 0.00000 0.00000 0.00000 0.00000 34 H(1) 0.00000 0.00000 0.00000 0.00000 35 H(1) 0.00000 0.00000 0.00000 0.00000 36 C(13) 0.00000 0.00000 0.00000 0.00000 37 H(1) 0.00000 0.00000 0.00000 0.00000 38 H(1) 0.00000 0.00000 0.00000 0.00000 39 H(1) 0.00000 0.00000 0.00000 0.00000 40 S(33) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 19 Atom 0.000000 0.000000 0.000000 20 Atom 0.000000 0.000000 0.000000 21 Atom 0.000000 0.000000 0.000000 22 Atom 0.000000 0.000000 0.000000 23 Atom 0.000000 0.000000 0.000000 24 Atom 0.000000 0.000000 0.000000 25 Atom 0.000000 0.000000 0.000000 26 Atom 0.000000 0.000000 0.000000 27 Atom 0.000000 0.000000 0.000000 28 Atom 0.000000 0.000000 0.000000 29 Atom 0.000000 0.000000 0.000000 30 Atom 0.000000 0.000000 0.000000 31 Atom 0.000000 0.000000 0.000000 32 Atom 0.000000 0.000000 0.000000 33 Atom 0.000000 0.000000 0.000000 34 Atom 0.000000 0.000000 0.000000 35 Atom 0.000000 0.000000 0.000000 36 Atom 0.000000 0.000000 0.000000 37 Atom 0.000000 0.000000 0.000000 38 Atom 0.000000 0.000000 0.000000 39 Atom 0.000000 0.000000 0.000000 40 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 19 Atom 0.000000 0.000000 0.000000 20 Atom 0.000000 0.000000 0.000000 21 Atom 0.000000 0.000000 0.000000 22 Atom 0.000000 0.000000 0.000000 23 Atom 0.000000 0.000000 0.000000 24 Atom 0.000000 0.000000 0.000000 25 Atom 0.000000 0.000000 0.000000 26 Atom 0.000000 0.000000 0.000000 27 Atom 0.000000 0.000000 0.000000 28 Atom 0.000000 0.000000 0.000000 29 Atom 0.000000 0.000000 0.000000 30 Atom 0.000000 0.000000 0.000000 31 Atom 0.000000 0.000000 0.000000 32 Atom 0.000000 0.000000 0.000000 33 Atom 0.000000 0.000000 0.000000 34 Atom 0.000000 0.000000 0.000000 35 Atom 0.000000 0.000000 0.000000 36 Atom 0.000000 0.000000 0.000000 37 Atom 0.000000 0.000000 0.000000 38 Atom 0.000000 0.000000 0.000000 39 Atom 0.000000 0.000000 0.000000 40 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 -0.000 -0.000 -0.000 1.0000 0.0000 0.0000 1 Mo(95) Bbb 0.0000 -0.000 -0.000 -0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 S(33) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 S(33) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 S(33) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 S(33) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 -0.000 -0.000 -0.000 1.0000 0.0000 0.0000 8 O(17) Bbb 0.0000 -0.000 -0.000 -0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 14 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 18 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 19 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 20 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 21 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 22 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 23 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 24 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 25 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 26 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 27 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 28 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 29 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 30 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 31 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 32 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 33 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 34 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 35 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 36 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 37 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 38 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 39 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 40 S(33) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Running external command "gaunbo7 R" input file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EIn" output file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EOu" message file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EMs" fchk file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EFC" mat. el file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EUF" Writing WrtUnf unformatted file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 562 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 562 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 562 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 884 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 884 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 884 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 1686 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 40 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 80 to matrix element file. Write BOND TYPES from file 0 offset 0 length 80 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 40 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 40 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 40 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 40 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 40 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 160 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 40 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 40 to matrix element file. Write INTEGER FRAGMENT from file 0 offset 0 length 40 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 40 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 40 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 40 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 40 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 40 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 40 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 120 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 120 to matrix element file. Write ELECTRONS PER FRAGMENT from file 0 offset 0 length 8 to matrix element file. Write BASIS FUNCTIONS PER FRAGMENT from file 0 offset 0 length 96 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 1624503 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 1624503 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 1624503 length 1624503 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 1624503 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 3247204 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 4873509 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 1802 to matrix element file. Write BETA ORBITAL ENERGIES from file 0 offset 0 length 1802 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 3247204 to matrix element file. Write BETA MO COEFFICIENTS from file 10526 offset 0 length 3247204 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 1624503 to matrix element file. Write BETA DENSITY MATRIX from file 0 offset 0 length 1624503 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 1624503 to matrix element file. Write BETA FOCK MATRIX from file 10538 offset 0 length 1624503 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 1624503 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 1624503 to matrix element file. Write BETA SCF DENSITY MATRIX from file 0 offset 0 length 1624503 to matrix element file. Write INTEGER PARAMETERS from file 0 offset 0 length 4 to matrix element file. No 2e integrals to process. Perform NBO analysis...executing G16NBO... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S *********************** Santiago Lacalle Puig (S102540) *********************** (c) Copyright 1996-2021 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.10 (8-Feb-2021)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /MCB / : Search for 3-center NBOs /AONBO / : Checkpoint the AO to NBO transformation NBOs sorted by occupancy /BNDIDX / : Print bond indices based on the NAO density matrix Filename set to /rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau- Job title: MUJJOT NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Spin ----------------------------------------------------- 1 Mo 1 s Cor( 4s) 1.99992 0.00000 2 Mo 1 s Val( 5s) 0.29184 0.00000 3 Mo 1 s Ryd( 6s) 0.00348 0.00000 4 Mo 1 s Ryd( 9s) 0.00149 0.00000 5 Mo 1 s Ryd( 8s) 0.00019 0.00000 6 Mo 1 s Ryd( 7s) 0.00003 0.00000 7 Mo 1 s Ryd(10s) 0.00000 0.00000 8 Mo 1 px Cor( 4p) 1.99976 0.00000 9 Mo 1 px Ryd( 6p) 0.00508 0.00000 10 Mo 1 px Ryd( 8p) 0.00046 0.00000 11 Mo 1 px Ryd( 5p) 0.00073 0.00000 12 Mo 1 px Ryd( 7p) 0.00005 0.00000 13 Mo 1 py Cor( 4p) 1.99971 0.00000 14 Mo 1 py Ryd( 6p) 0.00379 0.00000 15 Mo 1 py Ryd( 8p) 0.00052 0.00000 16 Mo 1 py Ryd( 5p) 0.00013 0.00000 17 Mo 1 py Ryd( 7p) 0.00004 0.00000 18 Mo 1 pz Cor( 4p) 1.99829 0.00000 19 Mo 1 pz Ryd( 6p) 0.00300 0.00000 20 Mo 1 pz Ryd( 8p) 0.00134 0.00000 21 Mo 1 pz Ryd( 5p) 0.00033 0.00000 22 Mo 1 pz Ryd( 7p) 0.00002 0.00000 23 Mo 1 dxy Val( 4d) 0.76485 0.00000 24 Mo 1 dxy Ryd( 5d) 0.01167 0.00000 25 Mo 1 dxy Ryd( 6d) 0.00027 0.00000 26 Mo 1 dxy Ryd( 7d) 0.00002 0.00000 27 Mo 1 dxz Val( 4d) 0.73198 0.00000 28 Mo 1 dxz Ryd( 5d) 0.00702 0.00000 29 Mo 1 dxz Ryd( 6d) 0.00031 0.00000 30 Mo 1 dxz Ryd( 7d) 0.00003 0.00000 31 Mo 1 dyz Val( 4d) 0.80578 0.00000 32 Mo 1 dyz Ryd( 5d) 0.00497 0.00000 33 Mo 1 dyz Ryd( 6d) 0.00034 0.00000 34 Mo 1 dyz Ryd( 7d) 0.00004 0.00000 35 Mo 1 dx2y2 Val( 4d) 1.77510 0.00000 36 Mo 1 dx2y2 Ryd( 5d) 0.00706 0.00000 37 Mo 1 dx2y2 Ryd( 6d) 0.00039 0.00000 38 Mo 1 dx2y2 Ryd( 7d) 0.00008 0.00000 39 Mo 1 dz2 Val( 4d) 0.68643 0.00000 40 Mo 1 dz2 Ryd( 5d) 0.02303 0.00000 41 Mo 1 dz2 Ryd( 6d) 0.00042 0.00000 42 Mo 1 dz2 Ryd( 7d) 0.00010 0.00000 43 Mo 1 f(0) Ryd( 5f) 0.00088 0.00000 44 Mo 1 f(0) Ryd( 4f) 0.00196 0.00000 45 Mo 1 f(0) Ryd( 6f) 0.00002 0.00000 46 Mo 1 f(c1) Ryd( 5f) 0.00102 0.00000 47 Mo 1 f(c1) Ryd( 4f) 0.00117 0.00000 48 Mo 1 f(c1) Ryd( 6f) 0.00001 0.00000 49 Mo 1 f(s1) Ryd( 5f) 0.00088 0.00000 50 Mo 1 f(s1) Ryd( 4f) 0.00116 0.00000 51 Mo 1 f(s1) Ryd( 6f) 0.00001 0.00000 52 Mo 1 f(c2) Ryd( 5f) 0.00171 0.00000 53 Mo 1 f(c2) Ryd( 4f) 0.00036 0.00000 54 Mo 1 f(c2) Ryd( 6f) 0.00000 0.00000 55 Mo 1 f(s2) Ryd( 5f) 0.00102 0.00000 56 Mo 1 f(s2) Ryd( 4f) 0.00072 0.00000 57 Mo 1 f(s2) Ryd( 6f) 0.00001 0.00000 58 Mo 1 f(c3) Ryd( 5f) 0.00082 0.00000 59 Mo 1 f(c3) Ryd( 4f) 0.00057 0.00000 60 Mo 1 f(c3) Ryd( 6f) 0.00002 0.00000 61 Mo 1 f(s3) Ryd( 5f) 0.00087 0.00000 62 Mo 1 f(s3) Ryd( 4f) 0.00038 0.00000 63 Mo 1 f(s3) Ryd( 6f) 0.00002 0.00000 64 Mo 1 g(0) Ryd( 5g) 0.00043 0.00000 65 Mo 1 g(0) Ryd( 6g) 0.00008 0.00000 66 Mo 1 g(c1) Ryd( 5g) 0.00015 0.00000 67 Mo 1 g(c1) Ryd( 6g) 0.00007 0.00000 68 Mo 1 g(s1) Ryd( 5g) 0.00027 0.00000 69 Mo 1 g(s1) Ryd( 6g) 0.00007 0.00000 70 Mo 1 g(c2) Ryd( 5g) 0.00033 0.00000 71 Mo 1 g(c2) Ryd( 6g) 0.00001 0.00000 72 Mo 1 g(s2) Ryd( 5g) 0.00044 0.00000 73 Mo 1 g(s2) Ryd( 6g) 0.00001 0.00000 74 Mo 1 g(c3) Ryd( 5g) 0.00035 0.00000 75 Mo 1 g(c3) Ryd( 6g) 0.00001 0.00000 76 Mo 1 g(s3) Ryd( 5g) 0.00012 0.00000 77 Mo 1 g(s3) Ryd( 6g) 0.00001 0.00000 78 Mo 1 g(c4) Ryd( 5g) 0.00099 0.00000 79 Mo 1 g(c4) Ryd( 6g) 0.00001 0.00000 80 Mo 1 g(s4) Ryd( 5g) 0.00021 0.00000 81 Mo 1 g(s4) Ryd( 6g) 0.00002 0.00000 82 S 2 s Cor( 1s) 2.00000 0.00000 83 S 2 s Cor( 2s) 2.00000 0.00000 84 S 2 s Val( 3s) 1.76830 0.00000 85 S 2 s Ryd( 4s) 0.00799 0.00000 86 S 2 s Ryd( 5s) 0.00007 0.00000 87 S 2 s Ryd( 6s) 0.00000 0.00000 88 S 2 s Ryd( 7s) 0.00000 0.00000 89 S 2 s Ryd( 9s) 0.00000 0.00000 90 S 2 s Ryd( 8s) 0.00000 0.00000 91 S 2 px Cor( 2p) 2.00000 0.00000 92 S 2 px Val( 3p) 1.08689 0.00000 93 S 2 px Ryd( 4p) 0.00509 0.00000 94 S 2 px Ryd( 5p) 0.00034 0.00000 95 S 2 px Ryd( 6p) 0.00001 0.00000 96 S 2 px Ryd( 7p) 0.00000 0.00000 97 S 2 py Cor( 2p) 2.00000 0.00000 98 S 2 py Val( 3p) 1.67506 0.00000 99 S 2 py Ryd( 4p) 0.00694 0.00000 100 S 2 py Ryd( 5p) 0.00030 0.00000 101 S 2 py Ryd( 6p) 0.00001 0.00000 102 S 2 py Ryd( 7p) 0.00000 0.00000 103 S 2 pz Cor( 2p) 2.00000 0.00000 104 S 2 pz Val( 3p) 1.69878 0.00000 105 S 2 pz Ryd( 4p) 0.00189 0.00000 106 S 2 pz Ryd( 5p) 0.00017 0.00000 107 S 2 pz Ryd( 6p) 0.00002 0.00000 108 S 2 pz Ryd( 7p) 0.00000 0.00000 109 S 2 dxy Ryd( 3d) 0.00711 0.00000 110 S 2 dxy Ryd( 4d) 0.00090 0.00000 111 S 2 dxy Ryd( 5d) 0.00002 0.00000 112 S 2 dxy Ryd( 6d) 0.00000 0.00000 113 S 2 dxz Ryd( 3d) 0.00460 0.00000 114 S 2 dxz Ryd( 4d) 0.00026 0.00000 115 S 2 dxz Ryd( 5d) 0.00001 0.00000 116 S 2 dxz Ryd( 6d) 0.00000 0.00000 117 S 2 dyz Ryd( 3d) 0.00178 0.00000 118 S 2 dyz Ryd( 4d) 0.00023 0.00000 119 S 2 dyz Ryd( 5d) 0.00001 0.00000 120 S 2 dyz Ryd( 6d) 0.00000 0.00000 121 S 2 dx2y2 Ryd( 3d) 0.00950 0.00000 122 S 2 dx2y2 Ryd( 4d) 0.00093 0.00000 123 S 2 dx2y2 Ryd( 5d) 0.00001 0.00000 124 S 2 dx2y2 Ryd( 6d) 0.00000 0.00000 125 S 2 dz2 Ryd( 3d) 0.00399 0.00000 126 S 2 dz2 Ryd( 4d) 0.00063 0.00000 127 S 2 dz2 Ryd( 5d) 0.00001 0.00000 128 S 2 dz2 Ryd( 6d) 0.00000 0.00000 129 S 2 f(0) Ryd( 4f) 0.00067 0.00000 130 S 2 f(0) Ryd( 5f) 0.00002 0.00000 131 S 2 f(c1) Ryd( 4f) 0.00077 0.00000 132 S 2 f(c1) Ryd( 5f) 0.00003 0.00000 133 S 2 f(s1) Ryd( 4f) 0.00023 0.00000 134 S 2 f(s1) Ryd( 5f) 0.00001 0.00000 135 S 2 f(c2) Ryd( 4f) 0.00039 0.00000 136 S 2 f(c2) Ryd( 5f) 0.00003 0.00000 137 S 2 f(s2) Ryd( 4f) 0.00024 0.00000 138 S 2 f(s2) Ryd( 5f) 0.00002 0.00000 139 S 2 f(c3) Ryd( 4f) 0.00074 0.00000 140 S 2 f(c3) Ryd( 5f) 0.00004 0.00000 141 S 2 f(s3) Ryd( 4f) 0.00034 0.00000 142 S 2 f(s3) Ryd( 5f) 0.00011 0.00000 143 S 2 g(0) Ryd( 5g) 0.00001 0.00000 144 S 2 g(c1) Ryd( 5g) 0.00002 0.00000 145 S 2 g(s1) Ryd( 5g) 0.00001 0.00000 146 S 2 g(c2) Ryd( 5g) 0.00002 0.00000 147 S 2 g(s2) Ryd( 5g) 0.00001 0.00000 148 S 2 g(c3) Ryd( 5g) 0.00003 0.00000 149 S 2 g(s3) Ryd( 5g) 0.00001 0.00000 150 S 2 g(c4) Ryd( 5g) 0.00005 0.00000 151 S 2 g(s4) Ryd( 5g) 0.00005 0.00000 152 S 3 s Cor( 1s) 2.00000 0.00000 153 S 3 s Cor( 2s) 2.00000 0.00000 154 S 3 s Val( 3s) 1.77064 0.00000 155 S 3 s Ryd( 4s) 0.00864 0.00000 156 S 3 s Ryd( 5s) 0.00006 0.00000 157 S 3 s Ryd( 6s) 0.00001 0.00000 158 S 3 s Ryd( 7s) 0.00000 0.00000 159 S 3 s Ryd( 9s) 0.00000 0.00000 160 S 3 s Ryd( 8s) 0.00000 0.00000 161 S 3 px Cor( 2p) 2.00000 0.00000 162 S 3 px Val( 3p) 1.07441 0.00000 163 S 3 px Ryd( 4p) 0.00519 0.00000 164 S 3 px Ryd( 5p) 0.00037 0.00000 165 S 3 px Ryd( 6p) 0.00001 0.00000 166 S 3 px Ryd( 7p) 0.00000 0.00000 167 S 3 py Cor( 2p) 2.00000 0.00000 168 S 3 py Val( 3p) 1.67552 0.00000 169 S 3 py Ryd( 4p) 0.00668 0.00000 170 S 3 py Ryd( 5p) 0.00030 0.00000 171 S 3 py Ryd( 6p) 0.00001 0.00000 172 S 3 py Ryd( 7p) 0.00000 0.00000 173 S 3 pz Cor( 2p) 2.00000 0.00000 174 S 3 pz Val( 3p) 1.71078 0.00000 175 S 3 pz Ryd( 4p) 0.00196 0.00000 176 S 3 pz Ryd( 5p) 0.00016 0.00000 177 S 3 pz Ryd( 6p) 0.00001 0.00000 178 S 3 pz Ryd( 7p) 0.00000 0.00000 179 S 3 dxy Ryd( 3d) 0.00697 0.00000 180 S 3 dxy Ryd( 4d) 0.00088 0.00000 181 S 3 dxy Ryd( 5d) 0.00002 0.00000 182 S 3 dxy Ryd( 6d) 0.00000 0.00000 183 S 3 dxz Ryd( 3d) 0.00429 0.00000 184 S 3 dxz Ryd( 4d) 0.00026 0.00000 185 S 3 dxz Ryd( 5d) 0.00001 0.00000 186 S 3 dxz Ryd( 6d) 0.00000 0.00000 187 S 3 dyz Ryd( 3d) 0.00182 0.00000 188 S 3 dyz Ryd( 4d) 0.00026 0.00000 189 S 3 dyz Ryd( 5d) 0.00001 0.00000 190 S 3 dyz Ryd( 6d) 0.00000 0.00000 191 S 3 dx2y2 Ryd( 3d) 0.00946 0.00000 192 S 3 dx2y2 Ryd( 4d) 0.00096 0.00000 193 S 3 dx2y2 Ryd( 5d) 0.00001 0.00000 194 S 3 dx2y2 Ryd( 6d) 0.00000 0.00000 195 S 3 dz2 Ryd( 3d) 0.00413 0.00000 196 S 3 dz2 Ryd( 4d) 0.00067 0.00000 197 S 3 dz2 Ryd( 5d) 0.00001 0.00000 198 S 3 dz2 Ryd( 6d) 0.00000 0.00000 199 S 3 f(0) Ryd( 4f) 0.00064 0.00000 200 S 3 f(0) Ryd( 5f) 0.00002 0.00000 201 S 3 f(c1) Ryd( 4f) 0.00078 0.00000 202 S 3 f(c1) Ryd( 5f) 0.00003 0.00000 203 S 3 f(s1) Ryd( 4f) 0.00022 0.00000 204 S 3 f(s1) Ryd( 5f) 0.00001 0.00000 205 S 3 f(c2) Ryd( 4f) 0.00037 0.00000 206 S 3 f(c2) Ryd( 5f) 0.00003 0.00000 207 S 3 f(s2) Ryd( 4f) 0.00023 0.00000 208 S 3 f(s2) Ryd( 5f) 0.00002 0.00000 209 S 3 f(c3) Ryd( 4f) 0.00074 0.00000 210 S 3 f(c3) Ryd( 5f) 0.00004 0.00000 211 S 3 f(s3) Ryd( 4f) 0.00035 0.00000 212 S 3 f(s3) Ryd( 5f) 0.00011 0.00000 213 S 3 g(0) Ryd( 5g) 0.00001 0.00000 214 S 3 g(c1) Ryd( 5g) 0.00002 0.00000 215 S 3 g(s1) Ryd( 5g) 0.00001 0.00000 216 S 3 g(c2) Ryd( 5g) 0.00002 0.00000 217 S 3 g(s2) Ryd( 5g) 0.00001 0.00000 218 S 3 g(c3) Ryd( 5g) 0.00003 0.00000 219 S 3 g(s3) Ryd( 5g) 0.00001 0.00000 220 S 3 g(c4) Ryd( 5g) 0.00005 0.00000 221 S 3 g(s4) Ryd( 5g) 0.00004 0.00000 222 S 4 s Cor( 1s) 2.00000 0.00000 223 S 4 s Cor( 2s) 2.00000 0.00000 224 S 4 s Val( 3s) 1.78737 0.00000 225 S 4 s Ryd( 4s) 0.00401 0.00000 226 S 4 s Ryd( 6s) 0.00007 0.00000 227 S 4 s Ryd( 5s) 0.00000 0.00000 228 S 4 s Ryd( 7s) 0.00000 0.00000 229 S 4 s Ryd( 8s) 0.00000 0.00000 230 S 4 s Ryd( 9s) 0.00000 0.00000 231 S 4 px Cor( 2p) 1.99999 0.00000 232 S 4 px Val( 3p) 1.16913 0.00000 233 S 4 px Ryd( 4p) 0.00360 0.00000 234 S 4 px Ryd( 5p) 0.00024 0.00000 235 S 4 px Ryd( 6p) 0.00001 0.00000 236 S 4 px Ryd( 7p) 0.00000 0.00000 237 S 4 py Cor( 2p) 1.99999 0.00000 238 S 4 py Val( 3p) 1.41983 0.00000 239 S 4 py Ryd( 4p) 0.00458 0.00000 240 S 4 py Ryd( 5p) 0.00025 0.00000 241 S 4 py Ryd( 6p) 0.00001 0.00000 242 S 4 py Ryd( 7p) 0.00000 0.00000 243 S 4 pz Cor( 2p) 1.99999 0.00000 244 S 4 pz Val( 3p) 1.61907 0.00000 245 S 4 pz Ryd( 4p) 0.00338 0.00000 246 S 4 pz Ryd( 5p) 0.00022 0.00000 247 S 4 pz Ryd( 6p) 0.00001 0.00000 248 S 4 pz Ryd( 7p) 0.00000 0.00000 249 S 4 dxy Ryd( 3d) 0.00811 0.00000 250 S 4 dxy Ryd( 4d) 0.00014 0.00000 251 S 4 dxy Ryd( 5d) 0.00001 0.00000 252 S 4 dxy Ryd( 6d) 0.00000 0.00000 253 S 4 dxz Ryd( 3d) 0.00873 0.00000 254 S 4 dxz Ryd( 4d) 0.00008 0.00000 255 S 4 dxz Ryd( 5d) 0.00001 0.00000 256 S 4 dxz Ryd( 6d) 0.00000 0.00000 257 S 4 dyz Ryd( 3d) 0.01000 0.00000 258 S 4 dyz Ryd( 4d) 0.00013 0.00000 259 S 4 dyz Ryd( 5d) 0.00001 0.00000 260 S 4 dyz Ryd( 6d) 0.00000 0.00000 261 S 4 dx2y2 Ryd( 3d) 0.01331 0.00000 262 S 4 dx2y2 Ryd( 4d) 0.00013 0.00000 263 S 4 dx2y2 Ryd( 5d) 0.00002 0.00000 264 S 4 dx2y2 Ryd( 6d) 0.00000 0.00000 265 S 4 dz2 Ryd( 3d) 0.00690 0.00000 266 S 4 dz2 Ryd( 4d) 0.00009 0.00000 267 S 4 dz2 Ryd( 5d) 0.00001 0.00000 268 S 4 dz2 Ryd( 6d) 0.00000 0.00000 269 S 4 f(0) Ryd( 4f) 0.00047 0.00000 270 S 4 f(0) Ryd( 5f) 0.00001 0.00000 271 S 4 f(c1) Ryd( 4f) 0.00031 0.00000 272 S 4 f(c1) Ryd( 5f) 0.00002 0.00000 273 S 4 f(s1) Ryd( 4f) 0.00035 0.00000 274 S 4 f(s1) Ryd( 5f) 0.00002 0.00000 275 S 4 f(c2) Ryd( 4f) 0.00074 0.00000 276 S 4 f(c2) Ryd( 5f) 0.00003 0.00000 277 S 4 f(s2) Ryd( 4f) 0.00050 0.00000 278 S 4 f(s2) Ryd( 5f) 0.00002 0.00000 279 S 4 f(c3) Ryd( 4f) 0.00078 0.00000 280 S 4 f(c3) Ryd( 5f) 0.00003 0.00000 281 S 4 f(s3) Ryd( 4f) 0.00025 0.00000 282 S 4 f(s3) Ryd( 5f) 0.00004 0.00000 283 S 4 g(0) Ryd( 5g) 0.00003 0.00000 284 S 4 g(c1) Ryd( 5g) 0.00004 0.00000 285 S 4 g(s1) Ryd( 5g) 0.00003 0.00000 286 S 4 g(c2) Ryd( 5g) 0.00003 0.00000 287 S 4 g(s2) Ryd( 5g) 0.00002 0.00000 288 S 4 g(c3) Ryd( 5g) 0.00006 0.00000 289 S 4 g(s3) Ryd( 5g) 0.00002 0.00000 290 S 4 g(c4) Ryd( 5g) 0.00006 0.00000 291 S 4 g(s4) Ryd( 5g) 0.00005 0.00000 292 S 5 s Cor( 1s) 2.00000 0.00000 293 S 5 s Cor( 2s) 2.00000 0.00000 294 S 5 s Val( 3s) 1.78728 0.00000 295 S 5 s Ryd( 4s) 0.00388 0.00000 296 S 5 s Ryd( 6s) 0.00006 0.00000 297 S 5 s Ryd( 5s) 0.00000 0.00000 298 S 5 s Ryd( 7s) 0.00000 0.00000 299 S 5 s Ryd( 8s) 0.00000 0.00000 300 S 5 s Ryd( 9s) 0.00000 0.00000 301 S 5 px Cor( 2p) 1.99999 0.00000 302 S 5 px Val( 3p) 1.16733 0.00000 303 S 5 px Ryd( 4p) 0.00351 0.00000 304 S 5 px Ryd( 5p) 0.00024 0.00000 305 S 5 px Ryd( 6p) 0.00001 0.00000 306 S 5 px Ryd( 7p) 0.00000 0.00000 307 S 5 py Cor( 2p) 1.99999 0.00000 308 S 5 py Val( 3p) 1.41453 0.00000 309 S 5 py Ryd( 4p) 0.00449 0.00000 310 S 5 py Ryd( 5p) 0.00024 0.00000 311 S 5 py Ryd( 6p) 0.00001 0.00000 312 S 5 py Ryd( 7p) 0.00000 0.00000 313 S 5 pz Cor( 2p) 1.99999 0.00000 314 S 5 pz Val( 3p) 1.62649 0.00000 315 S 5 pz Ryd( 4p) 0.00339 0.00000 316 S 5 pz Ryd( 5p) 0.00021 0.00000 317 S 5 pz Ryd( 6p) 0.00001 0.00000 318 S 5 pz Ryd( 7p) 0.00000 0.00000 319 S 5 dxy Ryd( 3d) 0.00814 0.00000 320 S 5 dxy Ryd( 4d) 0.00014 0.00000 321 S 5 dxy Ryd( 5d) 0.00001 0.00000 322 S 5 dxy Ryd( 6d) 0.00000 0.00000 323 S 5 dxz Ryd( 3d) 0.00832 0.00000 324 S 5 dxz Ryd( 4d) 0.00007 0.00000 325 S 5 dxz Ryd( 5d) 0.00001 0.00000 326 S 5 dxz Ryd( 6d) 0.00000 0.00000 327 S 5 dyz Ryd( 3d) 0.01004 0.00000 328 S 5 dyz Ryd( 4d) 0.00012 0.00000 329 S 5 dyz Ryd( 5d) 0.00001 0.00000 330 S 5 dyz Ryd( 6d) 0.00000 0.00000 331 S 5 dx2y2 Ryd( 3d) 0.01355 0.00000 332 S 5 dx2y2 Ryd( 4d) 0.00013 0.00000 333 S 5 dx2y2 Ryd( 5d) 0.00002 0.00000 334 S 5 dx2y2 Ryd( 6d) 0.00000 0.00000 335 S 5 dz2 Ryd( 3d) 0.00698 0.00000 336 S 5 dz2 Ryd( 4d) 0.00009 0.00000 337 S 5 dz2 Ryd( 5d) 0.00001 0.00000 338 S 5 dz2 Ryd( 6d) 0.00000 0.00000 339 S 5 f(0) Ryd( 4f) 0.00046 0.00000 340 S 5 f(0) Ryd( 5f) 0.00001 0.00000 341 S 5 f(c1) Ryd( 4f) 0.00035 0.00000 342 S 5 f(c1) Ryd( 5f) 0.00002 0.00000 343 S 5 f(s1) Ryd( 4f) 0.00037 0.00000 344 S 5 f(s1) Ryd( 5f) 0.00002 0.00000 345 S 5 f(c2) Ryd( 4f) 0.00072 0.00000 346 S 5 f(c2) Ryd( 5f) 0.00003 0.00000 347 S 5 f(s2) Ryd( 4f) 0.00047 0.00000 348 S 5 f(s2) Ryd( 5f) 0.00002 0.00000 349 S 5 f(c3) Ryd( 4f) 0.00079 0.00000 350 S 5 f(c3) Ryd( 5f) 0.00003 0.00000 351 S 5 f(s3) Ryd( 4f) 0.00025 0.00000 352 S 5 f(s3) Ryd( 5f) 0.00004 0.00000 353 S 5 g(0) Ryd( 5g) 0.00004 0.00000 354 S 5 g(c1) Ryd( 5g) 0.00004 0.00000 355 S 5 g(s1) Ryd( 5g) 0.00003 0.00000 356 S 5 g(c2) Ryd( 5g) 0.00003 0.00000 357 S 5 g(s2) Ryd( 5g) 0.00002 0.00000 358 S 5 g(c3) Ryd( 5g) 0.00006 0.00000 359 S 5 g(s3) Ryd( 5g) 0.00002 0.00000 360 S 5 g(c4) Ryd( 5g) 0.00006 0.00000 361 S 5 g(s4) Ryd( 5g) 0.00005 0.00000 362 N 6 s Cor( 1s) 1.99998 0.00000 363 N 6 s Val( 2s) 1.32830 0.00000 364 N 6 s Ryd( 3s) 0.00284 0.00000 365 N 6 s Ryd( 4s) 0.00002 0.00000 366 N 6 s Ryd( 5s) 0.00001 0.00000 367 N 6 s Ryd( 6s) 0.00000 0.00000 368 N 6 s Ryd( 7s) 0.00000 0.00000 369 N 6 px Val( 2p) 1.48426 0.00000 370 N 6 px Ryd( 3p) 0.00455 0.00000 371 N 6 px Ryd( 4p) 0.00056 0.00000 372 N 6 px Ryd( 5p) 0.00002 0.00000 373 N 6 py Val( 2p) 1.43127 0.00000 374 N 6 py Ryd( 3p) 0.00751 0.00000 375 N 6 py Ryd( 4p) 0.00040 0.00000 376 N 6 py Ryd( 5p) 0.00002 0.00000 377 N 6 pz Val( 2p) 1.27228 0.00000 378 N 6 pz Ryd( 3p) 0.00580 0.00000 379 N 6 pz Ryd( 4p) 0.00045 0.00000 380 N 6 pz Ryd( 5p) 0.00001 0.00000 381 N 6 dxy Ryd( 3d) 0.00080 0.00000 382 N 6 dxy Ryd( 4d) 0.00029 0.00000 383 N 6 dxy Ryd( 5d) 0.00000 0.00000 384 N 6 dxz Ryd( 3d) 0.00049 0.00000 385 N 6 dxz Ryd( 4d) 0.00049 0.00000 386 N 6 dxz Ryd( 5d) 0.00000 0.00000 387 N 6 dyz Ryd( 3d) 0.00129 0.00000 388 N 6 dyz Ryd( 4d) 0.00026 0.00000 389 N 6 dyz Ryd( 5d) 0.00000 0.00000 390 N 6 dx2y2 Ryd( 3d) 0.00120 0.00000 391 N 6 dx2y2 Ryd( 4d) 0.00041 0.00000 392 N 6 dx2y2 Ryd( 5d) 0.00000 0.00000 393 N 6 dz2 Ryd( 3d) 0.00097 0.00000 394 N 6 dz2 Ryd( 4d) 0.00034 0.00000 395 N 6 dz2 Ryd( 5d) 0.00000 0.00000 396 N 6 f(0) Ryd( 4f) 0.00011 0.00000 397 N 6 f(0) Ryd( 5f) 0.00001 0.00000 398 N 6 f(c1) Ryd( 4f) 0.00011 0.00000 399 N 6 f(c1) Ryd( 5f) 0.00001 0.00000 400 N 6 f(s1) Ryd( 4f) 0.00031 0.00000 401 N 6 f(s1) Ryd( 5f) 0.00001 0.00000 402 N 6 f(c2) Ryd( 4f) 0.00003 0.00000 403 N 6 f(c2) Ryd( 5f) 0.00001 0.00000 404 N 6 f(s2) Ryd( 4f) 0.00009 0.00000 405 N 6 f(s2) Ryd( 5f) 0.00001 0.00000 406 N 6 f(c3) Ryd( 4f) 0.00009 0.00000 407 N 6 f(c3) Ryd( 5f) 0.00001 0.00000 408 N 6 f(s3) Ryd( 4f) 0.00020 0.00000 409 N 6 f(s3) Ryd( 5f) 0.00001 0.00000 410 N 6 g(0) Ryd( 5g) 0.00001 0.00000 411 N 6 g(c1) Ryd( 5g) 0.00000 0.00000 412 N 6 g(s1) Ryd( 5g) 0.00002 0.00000 413 N 6 g(c2) Ryd( 5g) 0.00001 0.00000 414 N 6 g(s2) Ryd( 5g) 0.00002 0.00000 415 N 6 g(c3) Ryd( 5g) 0.00000 0.00000 416 N 6 g(s3) Ryd( 5g) 0.00001 0.00000 417 N 6 g(c4) Ryd( 5g) 0.00001 0.00000 418 N 6 g(s4) Ryd( 5g) 0.00001 0.00000 419 N 7 s Cor( 1s) 1.99998 0.00000 420 N 7 s Val( 2s) 1.32781 0.00000 421 N 7 s Ryd( 3s) 0.00265 0.00000 422 N 7 s Ryd( 4s) 0.00002 0.00000 423 N 7 s Ryd( 5s) 0.00001 0.00000 424 N 7 s Ryd( 6s) 0.00000 0.00000 425 N 7 s Ryd( 7s) 0.00000 0.00000 426 N 7 px Val( 2p) 1.53535 0.00000 427 N 7 px Ryd( 3p) 0.00588 0.00000 428 N 7 px Ryd( 4p) 0.00054 0.00000 429 N 7 px Ryd( 5p) 0.00002 0.00000 430 N 7 py Val( 2p) 1.39610 0.00000 431 N 7 py Ryd( 3p) 0.00693 0.00000 432 N 7 py Ryd( 4p) 0.00044 0.00000 433 N 7 py Ryd( 5p) 0.00001 0.00000 434 N 7 pz Val( 2p) 1.25601 0.00000 435 N 7 pz Ryd( 3p) 0.00543 0.00000 436 N 7 pz Ryd( 4p) 0.00041 0.00000 437 N 7 pz Ryd( 5p) 0.00002 0.00000 438 N 7 dxy Ryd( 3d) 0.00072 0.00000 439 N 7 dxy Ryd( 4d) 0.00032 0.00000 440 N 7 dxy Ryd( 5d) 0.00000 0.00000 441 N 7 dxz Ryd( 3d) 0.00141 0.00000 442 N 7 dxz Ryd( 4d) 0.00032 0.00000 443 N 7 dxz Ryd( 5d) 0.00000 0.00000 444 N 7 dyz Ryd( 3d) 0.00071 0.00000 445 N 7 dyz Ryd( 4d) 0.00039 0.00000 446 N 7 dyz Ryd( 5d) 0.00000 0.00000 447 N 7 dx2y2 Ryd( 3d) 0.00119 0.00000 448 N 7 dx2y2 Ryd( 4d) 0.00038 0.00000 449 N 7 dx2y2 Ryd( 5d) 0.00000 0.00000 450 N 7 dz2 Ryd( 3d) 0.00075 0.00000 451 N 7 dz2 Ryd( 4d) 0.00037 0.00000 452 N 7 dz2 Ryd( 5d) 0.00000 0.00000 453 N 7 f(0) Ryd( 4f) 0.00024 0.00000 454 N 7 f(0) Ryd( 5f) 0.00001 0.00000 455 N 7 f(c1) Ryd( 4f) 0.00013 0.00000 456 N 7 f(c1) Ryd( 5f) 0.00001 0.00000 457 N 7 f(s1) Ryd( 4f) 0.00010 0.00000 458 N 7 f(s1) Ryd( 5f) 0.00001 0.00000 459 N 7 f(c2) Ryd( 4f) 0.00007 0.00000 460 N 7 f(c2) Ryd( 5f) 0.00001 0.00000 461 N 7 f(s2) Ryd( 4f) 0.00015 0.00000 462 N 7 f(s2) Ryd( 5f) 0.00001 0.00000 463 N 7 f(c3) Ryd( 4f) 0.00009 0.00000 464 N 7 f(c3) Ryd( 5f) 0.00001 0.00000 465 N 7 f(s3) Ryd( 4f) 0.00018 0.00000 466 N 7 f(s3) Ryd( 5f) 0.00001 0.00000 467 N 7 g(0) Ryd( 5g) 0.00002 0.00000 468 N 7 g(c1) Ryd( 5g) 0.00001 0.00000 469 N 7 g(s1) Ryd( 5g) 0.00001 0.00000 470 N 7 g(c2) Ryd( 5g) 0.00000 0.00000 471 N 7 g(s2) Ryd( 5g) 0.00001 0.00000 472 N 7 g(c3) Ryd( 5g) 0.00001 0.00000 473 N 7 g(s3) Ryd( 5g) 0.00001 0.00000 474 N 7 g(c4) Ryd( 5g) 0.00001 0.00000 475 N 7 g(s4) Ryd( 5g) 0.00001 0.00000 476 O 8 s Cor( 1s) 1.99999 0.00000 477 O 8 s Val( 2s) 1.83248 0.00000 478 O 8 s Ryd( 3s) 0.00377 0.00000 479 O 8 s Ryd( 5s) 0.00003 0.00000 480 O 8 s Ryd( 4s) 0.00000 0.00000 481 O 8 s Ryd( 6s) 0.00000 0.00000 482 O 8 s Ryd( 7s) 0.00000 0.00000 483 O 8 px Val( 2p) 1.52469 0.00000 484 O 8 px Ryd( 3p) 0.00344 0.00000 485 O 8 px Ryd( 4p) 0.00009 0.00000 486 O 8 px Ryd( 5p) 0.00000 0.00000 487 O 8 py Val( 2p) 1.53882 0.00000 488 O 8 py Ryd( 3p) 0.00444 0.00000 489 O 8 py Ryd( 4p) 0.00005 0.00000 490 O 8 py Ryd( 5p) 0.00000 0.00000 491 O 8 pz Val( 2p) 1.67814 0.00000 492 O 8 pz Ryd( 3p) 0.00136 0.00000 493 O 8 pz Ryd( 4p) 0.00043 0.00000 494 O 8 pz Ryd( 5p) 0.00002 0.00000 495 O 8 dxy Ryd( 3d) 0.00016 0.00000 496 O 8 dxy Ryd( 4d) 0.00003 0.00000 497 O 8 dxy Ryd( 5d) 0.00000 0.00000 498 O 8 dxz Ryd( 3d) 0.00651 0.00000 499 O 8 dxz Ryd( 4d) 0.00004 0.00000 500 O 8 dxz Ryd( 5d) 0.00000 0.00000 501 O 8 dyz Ryd( 3d) 0.00648 0.00000 502 O 8 dyz Ryd( 4d) 0.00005 0.00000 503 O 8 dyz Ryd( 5d) 0.00000 0.00000 504 O 8 dx2y2 Ryd( 3d) 0.00013 0.00000 505 O 8 dx2y2 Ryd( 4d) 0.00008 0.00000 506 O 8 dx2y2 Ryd( 5d) 0.00000 0.00000 507 O 8 dz2 Ryd( 3d) 0.00553 0.00000 508 O 8 dz2 Ryd( 4d) 0.00008 0.00000 509 O 8 dz2 Ryd( 5d) 0.00000 0.00000 510 O 8 f(0) Ryd( 4f) 0.00048 0.00000 511 O 8 f(0) Ryd( 5f) 0.00000 0.00000 512 O 8 f(c1) Ryd( 4f) 0.00052 0.00000 513 O 8 f(c1) Ryd( 5f) 0.00000 0.00000 514 O 8 f(s1) Ryd( 4f) 0.00052 0.00000 515 O 8 f(s1) Ryd( 5f) 0.00000 0.00000 516 O 8 f(c2) Ryd( 4f) 0.00002 0.00000 517 O 8 f(c2) Ryd( 5f) 0.00000 0.00000 518 O 8 f(s2) Ryd( 4f) 0.00001 0.00000 519 O 8 f(s2) Ryd( 5f) 0.00000 0.00000 520 O 8 f(c3) Ryd( 4f) 0.00000 0.00000 521 O 8 f(c3) Ryd( 5f) 0.00000 0.00000 522 O 8 f(s3) Ryd( 4f) 0.00000 0.00000 523 O 8 f(s3) Ryd( 5f) 0.00000 0.00000 524 O 8 g(0) Ryd( 5g) 0.00001 0.00000 525 O 8 g(c1) Ryd( 5g) 0.00001 0.00000 526 O 8 g(s1) Ryd( 5g) 0.00001 0.00000 527 O 8 g(c2) Ryd( 5g) 0.00000 0.00000 528 O 8 g(s2) Ryd( 5g) 0.00000 0.00000 529 O 8 g(c3) Ryd( 5g) 0.00000 0.00000 530 O 8 g(s3) Ryd( 5g) 0.00000 0.00000 531 O 8 g(c4) Ryd( 5g) 0.00000 0.00000 532 O 8 g(s4) Ryd( 5g) 0.00000 0.00000 533 N 9 s Cor( 1s) 1.99998 0.00000 534 N 9 s Val( 2s) 1.33082 0.00000 535 N 9 s Ryd( 3s) 0.00183 0.00000 536 N 9 s Ryd( 5s) 0.00003 0.00000 537 N 9 s Ryd( 4s) 0.00001 0.00000 538 N 9 s Ryd( 6s) 0.00000 0.00000 539 N 9 s Ryd( 7s) 0.00000 0.00000 540 N 9 px Val( 2p) 1.29671 0.00000 541 N 9 px Ryd( 3p) 0.00373 0.00000 542 N 9 px Ryd( 4p) 0.00031 0.00000 543 N 9 px Ryd( 5p) 0.00001 0.00000 544 N 9 py Val( 2p) 1.24696 0.00000 545 N 9 py Ryd( 3p) 0.00320 0.00000 546 N 9 py Ryd( 4p) 0.00021 0.00000 547 N 9 py Ryd( 5p) 0.00001 0.00000 548 N 9 pz Val( 2p) 1.66281 0.00000 549 N 9 pz Ryd( 3p) 0.00803 0.00000 550 N 9 pz Ryd( 4p) 0.00029 0.00000 551 N 9 pz Ryd( 5p) 0.00001 0.00000 552 N 9 dxy Ryd( 3d) 0.00158 0.00000 553 N 9 dxy Ryd( 4d) 0.00030 0.00000 554 N 9 dxy Ryd( 5d) 0.00000 0.00000 555 N 9 dxz Ryd( 3d) 0.00154 0.00000 556 N 9 dxz Ryd( 4d) 0.00028 0.00000 557 N 9 dxz Ryd( 5d) 0.00000 0.00000 558 N 9 dyz Ryd( 3d) 0.00091 0.00000 559 N 9 dyz Ryd( 4d) 0.00038 0.00000 560 N 9 dyz Ryd( 5d) 0.00000 0.00000 561 N 9 dx2y2 Ryd( 3d) 0.00038 0.00000 562 N 9 dx2y2 Ryd( 4d) 0.00045 0.00000 563 N 9 dx2y2 Ryd( 5d) 0.00000 0.00000 564 N 9 dz2 Ryd( 3d) 0.00097 0.00000 565 N 9 dz2 Ryd( 4d) 0.00026 0.00000 566 N 9 dz2 Ryd( 5d) 0.00000 0.00000 567 N 9 f(0) Ryd( 4f) 0.00022 0.00000 568 N 9 f(0) Ryd( 5f) 0.00001 0.00000 569 N 9 f(c1) Ryd( 4f) 0.00019 0.00000 570 N 9 f(c1) Ryd( 5f) 0.00001 0.00000 571 N 9 f(s1) Ryd( 4f) 0.00008 0.00000 572 N 9 f(s1) Ryd( 5f) 0.00001 0.00000 573 N 9 f(c2) Ryd( 4f) 0.00006 0.00000 574 N 9 f(c2) Ryd( 5f) 0.00001 0.00000 575 N 9 f(s2) Ryd( 4f) 0.00008 0.00000 576 N 9 f(s2) Ryd( 5f) 0.00001 0.00000 577 N 9 f(c3) Ryd( 4f) 0.00023 0.00000 578 N 9 f(c3) Ryd( 5f) 0.00001 0.00000 579 N 9 f(s3) Ryd( 4f) 0.00016 0.00000 580 N 9 f(s3) Ryd( 5f) 0.00001 0.00000 581 N 9 g(0) Ryd( 5g) 0.00001 0.00000 582 N 9 g(c1) Ryd( 5g) 0.00002 0.00000 583 N 9 g(s1) Ryd( 5g) 0.00000 0.00000 584 N 9 g(c2) Ryd( 5g) 0.00000 0.00000 585 N 9 g(s2) Ryd( 5g) 0.00001 0.00000 586 N 9 g(c3) Ryd( 5g) 0.00001 0.00000 587 N 9 g(s3) Ryd( 5g) 0.00001 0.00000 588 N 9 g(c4) Ryd( 5g) 0.00002 0.00000 589 N 9 g(s4) Ryd( 5g) 0.00002 0.00000 590 C 10 s Cor( 1s) 1.99997 0.00000 591 C 10 s Val( 2s) 1.04601 0.00000 592 C 10 s Ryd( 3s) 0.00145 0.00000 593 C 10 s Ryd( 4s) 0.00002 0.00000 594 C 10 s Ryd( 6s) 0.00000 0.00000 595 C 10 s Ryd( 5s) 0.00000 0.00000 596 C 10 s Ryd( 7s) 0.00000 0.00000 597 C 10 px Val( 2p) 1.22149 0.00000 598 C 10 px Ryd( 4p) 0.00293 0.00000 599 C 10 px Ryd( 3p) 0.00044 0.00000 600 C 10 px Ryd( 5p) 0.00001 0.00000 601 C 10 py Val( 2p) 1.07566 0.00000 602 C 10 py Ryd( 4p) 0.00165 0.00000 603 C 10 py Ryd( 3p) 0.00016 0.00000 604 C 10 py Ryd( 5p) 0.00002 0.00000 605 C 10 pz Val( 2p) 0.83796 0.00000 606 C 10 pz Ryd( 4p) 0.00168 0.00000 607 C 10 pz Ryd( 3p) 0.00013 0.00000 608 C 10 pz Ryd( 5p) 0.00002 0.00000 609 C 10 dxy Ryd( 4d) 0.00110 0.00000 610 C 10 dxy Ryd( 3d) 0.00014 0.00000 611 C 10 dxy Ryd( 5d) 0.00000 0.00000 612 C 10 dxz Ryd( 4d) 0.00019 0.00000 613 C 10 dxz Ryd( 3d) 0.00054 0.00000 614 C 10 dxz Ryd( 5d) 0.00000 0.00000 615 C 10 dyz Ryd( 4d) 0.00111 0.00000 616 C 10 dyz Ryd( 3d) 0.00019 0.00000 617 C 10 dyz Ryd( 5d) 0.00001 0.00000 618 C 10 dx2y2 Ryd( 4d) 0.00052 0.00000 619 C 10 dx2y2 Ryd( 3d) 0.00062 0.00000 620 C 10 dx2y2 Ryd( 5d) 0.00000 0.00000 621 C 10 dz2 Ryd( 4d) 0.00095 0.00000 622 C 10 dz2 Ryd( 3d) 0.00043 0.00000 623 C 10 dz2 Ryd( 5d) 0.00001 0.00000 624 C 10 f(0) Ryd( 4f) 0.00022 0.00000 625 C 10 f(0) Ryd( 5f) 0.00003 0.00000 626 C 10 f(c1) Ryd( 4f) 0.00018 0.00000 627 C 10 f(c1) Ryd( 5f) 0.00002 0.00000 628 C 10 f(s1) Ryd( 4f) 0.00070 0.00000 629 C 10 f(s1) Ryd( 5f) 0.00002 0.00000 630 C 10 f(c2) Ryd( 4f) 0.00006 0.00000 631 C 10 f(c2) Ryd( 5f) 0.00001 0.00000 632 C 10 f(s2) Ryd( 4f) 0.00014 0.00000 633 C 10 f(s2) Ryd( 5f) 0.00002 0.00000 634 C 10 f(c3) Ryd( 4f) 0.00004 0.00000 635 C 10 f(c3) Ryd( 5f) 0.00001 0.00000 636 C 10 f(s3) Ryd( 4f) 0.00038 0.00000 637 C 10 f(s3) Ryd( 5f) 0.00002 0.00000 638 C 10 g(0) Ryd( 5g) 0.00009 0.00000 639 C 10 g(c1) Ryd( 5g) 0.00002 0.00000 640 C 10 g(s1) Ryd( 5g) 0.00021 0.00000 641 C 10 g(c2) Ryd( 5g) 0.00009 0.00000 642 C 10 g(s2) Ryd( 5g) 0.00013 0.00000 643 C 10 g(c3) Ryd( 5g) 0.00001 0.00000 644 C 10 g(s3) Ryd( 5g) 0.00008 0.00000 645 C 10 g(c4) Ryd( 5g) 0.00016 0.00000 646 C 10 g(s4) Ryd( 5g) 0.00014 0.00000 647 H 11 s Val( 1s) 0.75884 0.00000 648 H 11 s Ryd( 3s) 0.00164 0.00000 649 H 11 s Ryd( 2s) 0.00012 0.00000 650 H 11 s Ryd( 4s) 0.00001 0.00000 651 H 11 px Ryd( 2p) 0.00044 0.00000 652 H 11 px Ryd( 3p) 0.00011 0.00000 653 H 11 px Ryd( 4p) 0.00001 0.00000 654 H 11 py Ryd( 2p) 0.00033 0.00000 655 H 11 py Ryd( 3p) 0.00005 0.00000 656 H 11 py Ryd( 4p) 0.00001 0.00000 657 H 11 pz Ryd( 2p) 0.00023 0.00000 658 H 11 pz Ryd( 3p) 0.00006 0.00000 659 H 11 pz Ryd( 4p) 0.00001 0.00000 660 H 11 dxy Ryd( 3d) 0.00007 0.00000 661 H 11 dxy Ryd( 4d) 0.00001 0.00000 662 H 11 dxz Ryd( 3d) 0.00012 0.00000 663 H 11 dxz Ryd( 4d) 0.00000 0.00000 664 H 11 dyz Ryd( 3d) 0.00004 0.00000 665 H 11 dyz Ryd( 4d) 0.00000 0.00000 666 H 11 dx2y2 Ryd( 3d) 0.00012 0.00000 667 H 11 dx2y2 Ryd( 4d) 0.00000 0.00000 668 H 11 dz2 Ryd( 3d) 0.00003 0.00000 669 H 11 dz2 Ryd( 4d) 0.00000 0.00000 670 H 11 f(0) Ryd( 4f) 0.00001 0.00000 671 H 11 f(c1) Ryd( 4f) 0.00002 0.00000 672 H 11 f(s1) Ryd( 4f) 0.00001 0.00000 673 H 11 f(c2) Ryd( 4f) 0.00000 0.00000 674 H 11 f(s2) Ryd( 4f) 0.00001 0.00000 675 H 11 f(c3) Ryd( 4f) 0.00001 0.00000 676 H 11 f(s3) Ryd( 4f) 0.00004 0.00000 677 H 12 s Val( 1s) 0.80325 0.00000 678 H 12 s Ryd( 2s) 0.00092 0.00000 679 H 12 s Ryd( 3s) 0.00013 0.00000 680 H 12 s Ryd( 4s) 0.00000 0.00000 681 H 12 px Ryd( 2p) 0.00054 0.00000 682 H 12 px Ryd( 3p) 0.00002 0.00000 683 H 12 px Ryd( 4p) 0.00002 0.00000 684 H 12 py Ryd( 2p) 0.00028 0.00000 685 H 12 py Ryd( 3p) 0.00007 0.00000 686 H 12 py Ryd( 4p) 0.00002 0.00000 687 H 12 pz Ryd( 2p) 0.00010 0.00000 688 H 12 pz Ryd( 3p) 0.00008 0.00000 689 H 12 pz Ryd( 4p) 0.00002 0.00000 690 H 12 dxy Ryd( 3d) 0.00007 0.00000 691 H 12 dxy Ryd( 4d) 0.00001 0.00000 692 H 12 dxz Ryd( 3d) 0.00012 0.00000 693 H 12 dxz Ryd( 4d) 0.00000 0.00000 694 H 12 dyz Ryd( 3d) 0.00004 0.00000 695 H 12 dyz Ryd( 4d) 0.00000 0.00000 696 H 12 dx2y2 Ryd( 3d) 0.00013 0.00000 697 H 12 dx2y2 Ryd( 4d) 0.00000 0.00000 698 H 12 dz2 Ryd( 3d) 0.00003 0.00000 699 H 12 dz2 Ryd( 4d) 0.00000 0.00000 700 H 12 f(0) Ryd( 4f) 0.00001 0.00000 701 H 12 f(c1) Ryd( 4f) 0.00002 0.00000 702 H 12 f(s1) Ryd( 4f) 0.00001 0.00000 703 H 12 f(c2) Ryd( 4f) 0.00000 0.00000 704 H 12 f(s2) Ryd( 4f) 0.00001 0.00000 705 H 12 f(c3) Ryd( 4f) 0.00001 0.00000 706 H 12 f(s3) Ryd( 4f) 0.00004 0.00000 707 C 13 s Cor( 1s) 1.99997 0.00000 708 C 13 s Val( 2s) 1.04110 0.00000 709 C 13 s Ryd( 3s) 0.00185 0.00000 710 C 13 s Ryd( 4s) 0.00002 0.00000 711 C 13 s Ryd( 6s) 0.00000 0.00000 712 C 13 s Ryd( 5s) 0.00000 0.00000 713 C 13 s Ryd( 7s) 0.00000 0.00000 714 C 13 px Val( 2p) 1.02885 0.00000 715 C 13 px Ryd( 3p) 0.00185 0.00000 716 C 13 px Ryd( 4p) 0.00014 0.00000 717 C 13 px Ryd( 5p) 0.00002 0.00000 718 C 13 py Val( 2p) 0.98193 0.00000 719 C 13 py Ryd( 3p) 0.00184 0.00000 720 C 13 py Ryd( 4p) 0.00009 0.00000 721 C 13 py Ryd( 5p) 0.00002 0.00000 722 C 13 pz Val( 2p) 1.13177 0.00000 723 C 13 pz Ryd( 3p) 0.00222 0.00000 724 C 13 pz Ryd( 4p) 0.00028 0.00000 725 C 13 pz Ryd( 5p) 0.00001 0.00000 726 C 13 dxy Ryd( 4d) 0.00114 0.00000 727 C 13 dxy Ryd( 3d) 0.00025 0.00000 728 C 13 dxy Ryd( 5d) 0.00001 0.00000 729 C 13 dxz Ryd( 4d) 0.00027 0.00000 730 C 13 dxz Ryd( 3d) 0.00058 0.00000 731 C 13 dxz Ryd( 5d) 0.00000 0.00000 732 C 13 dyz Ryd( 4d) 0.00092 0.00000 733 C 13 dyz Ryd( 3d) 0.00021 0.00000 734 C 13 dyz Ryd( 5d) 0.00001 0.00000 735 C 13 dx2y2 Ryd( 4d) 0.00041 0.00000 736 C 13 dx2y2 Ryd( 3d) 0.00040 0.00000 737 C 13 dx2y2 Ryd( 5d) 0.00001 0.00000 738 C 13 dz2 Ryd( 4d) 0.00075 0.00000 739 C 13 dz2 Ryd( 3d) 0.00037 0.00000 740 C 13 dz2 Ryd( 5d) 0.00000 0.00000 741 C 13 f(0) Ryd( 4f) 0.00009 0.00000 742 C 13 f(0) Ryd( 5f) 0.00002 0.00000 743 C 13 f(c1) Ryd( 4f) 0.00009 0.00000 744 C 13 f(c1) Ryd( 5f) 0.00001 0.00000 745 C 13 f(s1) Ryd( 4f) 0.00063 0.00000 746 C 13 f(s1) Ryd( 5f) 0.00002 0.00000 747 C 13 f(c2) Ryd( 4f) 0.00009 0.00000 748 C 13 f(c2) Ryd( 5f) 0.00001 0.00000 749 C 13 f(s2) Ryd( 4f) 0.00020 0.00000 750 C 13 f(s2) Ryd( 5f) 0.00003 0.00000 751 C 13 f(c3) Ryd( 4f) 0.00017 0.00000 752 C 13 f(c3) Ryd( 5f) 0.00002 0.00000 753 C 13 f(s3) Ryd( 4f) 0.00043 0.00000 754 C 13 f(s3) Ryd( 5f) 0.00002 0.00000 755 C 13 g(0) Ryd( 5g) 0.00008 0.00000 756 C 13 g(c1) Ryd( 5g) 0.00004 0.00000 757 C 13 g(s1) Ryd( 5g) 0.00018 0.00000 758 C 13 g(c2) Ryd( 5g) 0.00010 0.00000 759 C 13 g(s2) Ryd( 5g) 0.00015 0.00000 760 C 13 g(c3) Ryd( 5g) 0.00003 0.00000 761 C 13 g(s3) Ryd( 5g) 0.00006 0.00000 762 C 13 g(c4) Ryd( 5g) 0.00014 0.00000 763 C 13 g(s4) Ryd( 5g) 0.00009 0.00000 764 H 14 s Val( 1s) 0.80562 0.00000 765 H 14 s Ryd( 3s) 0.00072 0.00000 766 H 14 s Ryd( 2s) 0.00020 0.00000 767 H 14 s Ryd( 4s) 0.00000 0.00000 768 H 14 px Ryd( 2p) 0.00043 0.00000 769 H 14 px Ryd( 3p) 0.00009 0.00000 770 H 14 px Ryd( 4p) 0.00001 0.00000 771 H 14 py Ryd( 2p) 0.00017 0.00000 772 H 14 py Ryd( 3p) 0.00006 0.00000 773 H 14 py Ryd( 4p) 0.00001 0.00000 774 H 14 pz Ryd( 2p) 0.00022 0.00000 775 H 14 pz Ryd( 3p) 0.00005 0.00000 776 H 14 pz Ryd( 4p) 0.00002 0.00000 777 H 14 dxy Ryd( 3d) 0.00008 0.00000 778 H 14 dxy Ryd( 4d) 0.00001 0.00000 779 H 14 dxz Ryd( 3d) 0.00012 0.00000 780 H 14 dxz Ryd( 4d) 0.00000 0.00000 781 H 14 dyz Ryd( 3d) 0.00002 0.00000 782 H 14 dyz Ryd( 4d) 0.00000 0.00000 783 H 14 dx2y2 Ryd( 3d) 0.00014 0.00000 784 H 14 dx2y2 Ryd( 4d) 0.00000 0.00000 785 H 14 dz2 Ryd( 3d) 0.00004 0.00000 786 H 14 dz2 Ryd( 4d) 0.00000 0.00000 787 H 14 f(0) Ryd( 4f) 0.00000 0.00000 788 H 14 f(c1) Ryd( 4f) 0.00002 0.00000 789 H 14 f(s1) Ryd( 4f) 0.00001 0.00000 790 H 14 f(c2) Ryd( 4f) 0.00000 0.00000 791 H 14 f(s2) Ryd( 4f) 0.00001 0.00000 792 H 14 f(c3) Ryd( 4f) 0.00002 0.00000 793 H 14 f(s3) Ryd( 4f) 0.00004 0.00000 794 H 15 s Val( 1s) 0.77793 0.00000 795 H 15 s Ryd( 3s) 0.00077 0.00000 796 H 15 s Ryd( 2s) 0.00018 0.00000 797 H 15 s Ryd( 4s) 0.00000 0.00000 798 H 15 px Ryd( 2p) 0.00013 0.00000 799 H 15 px Ryd( 3p) 0.00005 0.00000 800 H 15 px Ryd( 4p) 0.00001 0.00000 801 H 15 py Ryd( 2p) 0.00029 0.00000 802 H 15 py Ryd( 3p) 0.00006 0.00000 803 H 15 py Ryd( 4p) 0.00001 0.00000 804 H 15 pz Ryd( 2p) 0.00052 0.00000 805 H 15 pz Ryd( 3p) 0.00005 0.00000 806 H 15 pz Ryd( 4p) 0.00001 0.00000 807 H 15 dxy Ryd( 3d) 0.00003 0.00000 808 H 15 dxy Ryd( 4d) 0.00000 0.00000 809 H 15 dxz Ryd( 3d) 0.00011 0.00000 810 H 15 dxz Ryd( 4d) 0.00000 0.00000 811 H 15 dyz Ryd( 3d) 0.00007 0.00000 812 H 15 dyz Ryd( 4d) 0.00001 0.00000 813 H 15 dx2y2 Ryd( 3d) 0.00007 0.00000 814 H 15 dx2y2 Ryd( 4d) 0.00000 0.00000 815 H 15 dz2 Ryd( 3d) 0.00010 0.00000 816 H 15 dz2 Ryd( 4d) 0.00001 0.00000 817 H 15 f(0) Ryd( 4f) 0.00001 0.00000 818 H 15 f(c1) Ryd( 4f) 0.00001 0.00000 819 H 15 f(s1) Ryd( 4f) 0.00004 0.00000 820 H 15 f(c2) Ryd( 4f) 0.00001 0.00000 821 H 15 f(s2) Ryd( 4f) 0.00001 0.00000 822 H 15 f(c3) Ryd( 4f) 0.00000 0.00000 823 H 15 f(s3) Ryd( 4f) 0.00000 0.00000 824 C 16 s Cor( 1s) 1.99997 0.00000 825 C 16 s Val( 2s) 1.10763 0.00000 826 C 16 s Ryd( 3s) 0.00096 0.00000 827 C 16 s Ryd( 4s) 0.00002 0.00000 828 C 16 s Ryd( 5s) 0.00000 0.00000 829 C 16 s Ryd( 6s) 0.00000 0.00000 830 C 16 s Ryd( 7s) 0.00000 0.00000 831 C 16 px Val( 2p) 1.18924 0.00000 832 C 16 px Ryd( 3p) 0.00233 0.00000 833 C 16 px Ryd( 4p) 0.00035 0.00000 834 C 16 px Ryd( 5p) 0.00001 0.00000 835 C 16 py Val( 2p) 0.91066 0.00000 836 C 16 py Ryd( 3p) 0.00151 0.00000 837 C 16 py Ryd( 4p) 0.00029 0.00000 838 C 16 py Ryd( 5p) 0.00001 0.00000 839 C 16 pz Val( 2p) 1.14471 0.00000 840 C 16 pz Ryd( 3p) 0.00163 0.00000 841 C 16 pz Ryd( 4p) 0.00005 0.00000 842 C 16 pz Ryd( 5p) 0.00001 0.00000 843 C 16 dxy Ryd( 4d) 0.00098 0.00000 844 C 16 dxy Ryd( 3d) 0.00017 0.00000 845 C 16 dxy Ryd( 5d) 0.00001 0.00000 846 C 16 dxz Ryd( 4d) 0.00092 0.00000 847 C 16 dxz Ryd( 3d) 0.00012 0.00000 848 C 16 dxz Ryd( 5d) 0.00000 0.00000 849 C 16 dyz Ryd( 4d) 0.00114 0.00000 850 C 16 dyz Ryd( 3d) 0.00016 0.00000 851 C 16 dyz Ryd( 5d) 0.00001 0.00000 852 C 16 dx2y2 Ryd( 4d) 0.00076 0.00000 853 C 16 dx2y2 Ryd( 3d) 0.00021 0.00000 854 C 16 dx2y2 Ryd( 5d) 0.00001 0.00000 855 C 16 dz2 Ryd( 4d) 0.00084 0.00000 856 C 16 dz2 Ryd( 3d) 0.00012 0.00000 857 C 16 dz2 Ryd( 5d) 0.00000 0.00000 858 C 16 f(0) Ryd( 4f) 0.00018 0.00000 859 C 16 f(0) Ryd( 5f) 0.00000 0.00000 860 C 16 f(c1) Ryd( 4f) 0.00024 0.00000 861 C 16 f(c1) Ryd( 5f) 0.00001 0.00000 862 C 16 f(s1) Ryd( 4f) 0.00008 0.00000 863 C 16 f(s1) Ryd( 5f) 0.00003 0.00000 864 C 16 f(c2) Ryd( 4f) 0.00015 0.00000 865 C 16 f(c2) Ryd( 5f) 0.00001 0.00000 866 C 16 f(s2) Ryd( 4f) 0.00028 0.00000 867 C 16 f(s2) Ryd( 5f) 0.00002 0.00000 868 C 16 f(c3) Ryd( 4f) 0.00005 0.00000 869 C 16 f(c3) Ryd( 5f) 0.00001 0.00000 870 C 16 f(s3) Ryd( 4f) 0.00034 0.00000 871 C 16 f(s3) Ryd( 5f) 0.00001 0.00000 872 C 16 g(0) Ryd( 5g) 0.00010 0.00000 873 C 16 g(c1) Ryd( 5g) 0.00018 0.00000 874 C 16 g(s1) Ryd( 5g) 0.00010 0.00000 875 C 16 g(c2) Ryd( 5g) 0.00007 0.00000 876 C 16 g(s2) Ryd( 5g) 0.00015 0.00000 877 C 16 g(c3) Ryd( 5g) 0.00011 0.00000 878 C 16 g(s3) Ryd( 5g) 0.00015 0.00000 879 C 16 g(c4) Ryd( 5g) 0.00010 0.00000 880 C 16 g(s4) Ryd( 5g) 0.00011 0.00000 881 H 17 s Val( 1s) 0.77513 0.00000 882 H 17 s Ryd( 3s) 0.00124 0.00000 883 H 17 s Ryd( 2s) 0.00014 0.00000 884 H 17 s Ryd( 4s) 0.00001 0.00000 885 H 17 px Ryd( 2p) 0.00029 0.00000 886 H 17 px Ryd( 3p) 0.00008 0.00000 887 H 17 px Ryd( 4p) 0.00001 0.00000 888 H 17 py Ryd( 2p) 0.00021 0.00000 889 H 17 py Ryd( 3p) 0.00004 0.00000 890 H 17 py Ryd( 4p) 0.00001 0.00000 891 H 17 pz Ryd( 2p) 0.00039 0.00000 892 H 17 pz Ryd( 3p) 0.00005 0.00000 893 H 17 pz Ryd( 4p) 0.00001 0.00000 894 H 17 dxy Ryd( 3d) 0.00008 0.00000 895 H 17 dxy Ryd( 4d) 0.00000 0.00000 896 H 17 dxz Ryd( 3d) 0.00004 0.00000 897 H 17 dxz Ryd( 4d) 0.00000 0.00000 898 H 17 dyz Ryd( 3d) 0.00006 0.00000 899 H 17 dyz Ryd( 4d) 0.00000 0.00000 900 H 17 dx2y2 Ryd( 3d) 0.00010 0.00000 901 H 17 dx2y2 Ryd( 4d) 0.00000 0.00000 902 H 17 dz2 Ryd( 3d) 0.00009 0.00000 903 H 17 dz2 Ryd( 4d) 0.00000 0.00000 904 H 17 f(0) Ryd( 4f) 0.00001 0.00000 905 H 17 f(c1) Ryd( 4f) 0.00001 0.00000 906 H 17 f(s1) Ryd( 4f) 0.00001 0.00000 907 H 17 f(c2) Ryd( 4f) 0.00001 0.00000 908 H 17 f(s2) Ryd( 4f) 0.00004 0.00000 909 H 17 f(c3) Ryd( 4f) 0.00001 0.00000 910 H 17 f(s3) Ryd( 4f) 0.00002 0.00000 911 H 18 s Val( 1s) 0.76780 0.00000 912 H 18 s Ryd( 3s) 0.00109 0.00000 913 H 18 s Ryd( 2s) 0.00012 0.00000 914 H 18 s Ryd( 4s) 0.00001 0.00000 915 H 18 px Ryd( 2p) 0.00046 0.00000 916 H 18 px Ryd( 3p) 0.00006 0.00000 917 H 18 px Ryd( 4p) 0.00001 0.00000 918 H 18 py Ryd( 2p) 0.00028 0.00000 919 H 18 py Ryd( 3p) 0.00007 0.00000 920 H 18 py Ryd( 4p) 0.00001 0.00000 921 H 18 pz Ryd( 2p) 0.00042 0.00000 922 H 18 pz Ryd( 3p) 0.00005 0.00000 923 H 18 pz Ryd( 4p) 0.00001 0.00000 924 H 18 dxy Ryd( 3d) 0.00003 0.00000 925 H 18 dxy Ryd( 4d) 0.00000 0.00000 926 H 18 dxz Ryd( 3d) 0.00010 0.00000 927 H 18 dxz Ryd( 4d) 0.00000 0.00000 928 H 18 dyz Ryd( 3d) 0.00009 0.00000 929 H 18 dyz Ryd( 4d) 0.00000 0.00000 930 H 18 dx2y2 Ryd( 3d) 0.00005 0.00000 931 H 18 dx2y2 Ryd( 4d) 0.00000 0.00000 932 H 18 dz2 Ryd( 3d) 0.00013 0.00000 933 H 18 dz2 Ryd( 4d) 0.00001 0.00000 934 H 18 f(0) Ryd( 4f) 0.00003 0.00000 935 H 18 f(c1) Ryd( 4f) 0.00004 0.00000 936 H 18 f(s1) Ryd( 4f) 0.00001 0.00000 937 H 18 f(c2) Ryd( 4f) 0.00001 0.00000 938 H 18 f(s2) Ryd( 4f) 0.00001 0.00000 939 H 18 f(c3) Ryd( 4f) 0.00000 0.00000 940 H 18 f(s3) Ryd( 4f) 0.00000 0.00000 941 H 19 s Val( 1s) 0.81756 0.00000 942 H 19 s Ryd( 3s) 0.00084 0.00000 943 H 19 s Ryd( 2s) 0.00009 0.00000 944 H 19 s Ryd( 4s) 0.00000 0.00000 945 H 19 px Ryd( 2p) 0.00047 0.00000 946 H 19 px Ryd( 3p) 0.00003 0.00000 947 H 19 px Ryd( 4p) 0.00001 0.00000 948 H 19 py Ryd( 2p) 0.00018 0.00000 949 H 19 py Ryd( 3p) 0.00007 0.00000 950 H 19 py Ryd( 4p) 0.00002 0.00000 951 H 19 pz Ryd( 2p) 0.00009 0.00000 952 H 19 pz Ryd( 3p) 0.00003 0.00000 953 H 19 pz Ryd( 4p) 0.00003 0.00000 954 H 19 dxy Ryd( 3d) 0.00009 0.00000 955 H 19 dxy Ryd( 4d) 0.00000 0.00000 956 H 19 dxz Ryd( 3d) 0.00011 0.00000 957 H 19 dxz Ryd( 4d) 0.00000 0.00000 958 H 19 dyz Ryd( 3d) 0.00005 0.00000 959 H 19 dyz Ryd( 4d) 0.00000 0.00000 960 H 19 dx2y2 Ryd( 3d) 0.00010 0.00000 961 H 19 dx2y2 Ryd( 4d) 0.00000 0.00000 962 H 19 dz2 Ryd( 3d) 0.00003 0.00000 963 H 19 dz2 Ryd( 4d) 0.00000 0.00000 964 H 19 f(0) Ryd( 4f) 0.00001 0.00000 965 H 19 f(c1) Ryd( 4f) 0.00002 0.00000 966 H 19 f(s1) Ryd( 4f) 0.00001 0.00000 967 H 19 f(c2) Ryd( 4f) 0.00000 0.00000 968 H 19 f(s2) Ryd( 4f) 0.00001 0.00000 969 H 19 f(c3) Ryd( 4f) 0.00001 0.00000 970 H 19 f(s3) Ryd( 4f) 0.00004 0.00000 971 C 20 s Cor( 1s) 1.99997 0.00000 972 C 20 s Val( 2s) 1.10891 0.00000 973 C 20 s Ryd( 3s) 0.00081 0.00000 974 C 20 s Ryd( 4s) 0.00002 0.00000 975 C 20 s Ryd( 5s) 0.00000 0.00000 976 C 20 s Ryd( 6s) 0.00000 0.00000 977 C 20 s Ryd( 7s) 0.00000 0.00000 978 C 20 px Val( 2p) 0.98059 0.00000 979 C 20 px Ryd( 3p) 0.00231 0.00000 980 C 20 px Ryd( 4p) 0.00027 0.00000 981 C 20 px Ryd( 5p) 0.00001 0.00000 982 C 20 py Val( 2p) 1.22566 0.00000 983 C 20 py Ryd( 3p) 0.00158 0.00000 984 C 20 py Ryd( 4p) 0.00007 0.00000 985 C 20 py Ryd( 5p) 0.00001 0.00000 986 C 20 pz Val( 2p) 1.04322 0.00000 987 C 20 pz Ryd( 3p) 0.00146 0.00000 988 C 20 pz Ryd( 4p) 0.00044 0.00000 989 C 20 pz Ryd( 5p) 0.00002 0.00000 990 C 20 dxy Ryd( 4d) 0.00084 0.00000 991 C 20 dxy Ryd( 3d) 0.00011 0.00000 992 C 20 dxy Ryd( 5d) 0.00000 0.00000 993 C 20 dxz Ryd( 4d) 0.00124 0.00000 994 C 20 dxz Ryd( 3d) 0.00014 0.00000 995 C 20 dxz Ryd( 5d) 0.00001 0.00000 996 C 20 dyz Ryd( 4d) 0.00035 0.00000 997 C 20 dyz Ryd( 3d) 0.00015 0.00000 998 C 20 dyz Ryd( 5d) 0.00001 0.00000 999 C 20 dx2y2 Ryd( 4d) 0.00113 0.00000 1000 C 20 dx2y2 Ryd( 3d) 0.00017 0.00000 1001 C 20 dx2y2 Ryd( 5d) 0.00001 0.00000 1002 C 20 dz2 Ryd( 4d) 0.00106 0.00000 1003 C 20 dz2 Ryd( 3d) 0.00013 0.00000 1004 C 20 dz2 Ryd( 5d) 0.00001 0.00000 1005 C 20 f(0) Ryd( 4f) 0.00034 0.00000 1006 C 20 f(0) Ryd( 5f) 0.00001 0.00000 1007 C 20 f(c1) Ryd( 4f) 0.00026 0.00000 1008 C 20 f(c1) Ryd( 5f) 0.00002 0.00000 1009 C 20 f(s1) Ryd( 4f) 0.00012 0.00000 1010 C 20 f(s1) Ryd( 5f) 0.00000 0.00000 1011 C 20 f(c2) Ryd( 4f) 0.00011 0.00000 1012 C 20 f(c2) Ryd( 5f) 0.00000 0.00000 1013 C 20 f(s2) Ryd( 4f) 0.00005 0.00000 1014 C 20 f(s2) Ryd( 5f) 0.00002 0.00000 1015 C 20 f(c3) Ryd( 4f) 0.00019 0.00000 1016 C 20 f(c3) Ryd( 5f) 0.00001 0.00000 1017 C 20 f(s3) Ryd( 4f) 0.00026 0.00000 1018 C 20 f(s3) Ryd( 5f) 0.00001 0.00000 1019 C 20 g(0) Ryd( 5g) 0.00016 0.00000 1020 C 20 g(c1) Ryd( 5g) 0.00017 0.00000 1021 C 20 g(s1) Ryd( 5g) 0.00009 0.00000 1022 C 20 g(c2) Ryd( 5g) 0.00009 0.00000 1023 C 20 g(s2) Ryd( 5g) 0.00008 0.00000 1024 C 20 g(c3) Ryd( 5g) 0.00007 0.00000 1025 C 20 g(s3) Ryd( 5g) 0.00007 0.00000 1026 C 20 g(c4) Ryd( 5g) 0.00015 0.00000 1027 C 20 g(s4) Ryd( 5g) 0.00016 0.00000 1028 H 21 s Val( 1s) 0.77726 0.00000 1029 H 21 s Ryd( 3s) 0.00093 0.00000 1030 H 21 s Ryd( 2s) 0.00021 0.00000 1031 H 21 s Ryd( 4s) 0.00001 0.00000 1032 H 21 px Ryd( 2p) 0.00027 0.00000 1033 H 21 px Ryd( 3p) 0.00009 0.00000 1034 H 21 px Ryd( 4p) 0.00001 0.00000 1035 H 21 py Ryd( 2p) 0.00048 0.00000 1036 H 21 py Ryd( 3p) 0.00005 0.00000 1037 H 21 py Ryd( 4p) 0.00001 0.00000 1038 H 21 pz Ryd( 2p) 0.00019 0.00000 1039 H 21 pz Ryd( 3p) 0.00005 0.00000 1040 H 21 pz Ryd( 4p) 0.00001 0.00000 1041 H 21 dxy Ryd( 3d) 0.00011 0.00000 1042 H 21 dxy Ryd( 4d) 0.00000 0.00000 1043 H 21 dxz Ryd( 3d) 0.00002 0.00000 1044 H 21 dxz Ryd( 4d) 0.00000 0.00000 1045 H 21 dyz Ryd( 3d) 0.00012 0.00000 1046 H 21 dyz Ryd( 4d) 0.00000 0.00000 1047 H 21 dx2y2 Ryd( 3d) 0.00007 0.00000 1048 H 21 dx2y2 Ryd( 4d) 0.00001 0.00000 1049 H 21 dz2 Ryd( 3d) 0.00003 0.00000 1050 H 21 dz2 Ryd( 4d) 0.00000 0.00000 1051 H 21 f(0) Ryd( 4f) 0.00001 0.00000 1052 H 21 f(c1) Ryd( 4f) 0.00000 0.00000 1053 H 21 f(s1) Ryd( 4f) 0.00002 0.00000 1054 H 21 f(c2) Ryd( 4f) 0.00001 0.00000 1055 H 21 f(s2) Ryd( 4f) 0.00000 0.00000 1056 H 21 f(c3) Ryd( 4f) 0.00004 0.00000 1057 H 21 f(s3) Ryd( 4f) 0.00002 0.00000 1058 H 22 s Val( 1s) 0.75999 0.00000 1059 H 22 s Ryd( 3s) 0.00203 0.00000 1060 H 22 s Ryd( 2s) 0.00035 0.00000 1061 H 22 s Ryd( 4s) 0.00001 0.00000 1062 H 22 px Ryd( 2p) 0.00044 0.00000 1063 H 22 px Ryd( 3p) 0.00009 0.00000 1064 H 22 px Ryd( 4p) 0.00001 0.00000 1065 H 22 py Ryd( 2p) 0.00044 0.00000 1066 H 22 py Ryd( 3p) 0.00005 0.00000 1067 H 22 py Ryd( 4p) 0.00001 0.00000 1068 H 22 pz Ryd( 2p) 0.00024 0.00000 1069 H 22 pz Ryd( 3p) 0.00005 0.00000 1070 H 22 pz Ryd( 4p) 0.00001 0.00000 1071 H 22 dxy Ryd( 3d) 0.00007 0.00000 1072 H 22 dxy Ryd( 4d) 0.00001 0.00000 1073 H 22 dxz Ryd( 3d) 0.00006 0.00000 1074 H 22 dxz Ryd( 4d) 0.00000 0.00000 1075 H 22 dyz Ryd( 3d) 0.00007 0.00000 1076 H 22 dyz Ryd( 4d) 0.00000 0.00000 1077 H 22 dx2y2 Ryd( 3d) 0.00011 0.00000 1078 H 22 dx2y2 Ryd( 4d) 0.00000 0.00000 1079 H 22 dz2 Ryd( 3d) 0.00005 0.00000 1080 H 22 dz2 Ryd( 4d) 0.00000 0.00000 1081 H 22 f(0) Ryd( 4f) 0.00001 0.00000 1082 H 22 f(c1) Ryd( 4f) 0.00001 0.00000 1083 H 22 f(s1) Ryd( 4f) 0.00001 0.00000 1084 H 22 f(c2) Ryd( 4f) 0.00000 0.00000 1085 H 22 f(s2) Ryd( 4f) 0.00002 0.00000 1086 H 22 f(c3) Ryd( 4f) 0.00001 0.00000 1087 H 22 f(s3) Ryd( 4f) 0.00003 0.00000 1088 H 23 s Val( 1s) 0.82014 0.00000 1089 H 23 s Ryd( 3s) 0.00092 0.00000 1090 H 23 s Ryd( 2s) 0.00012 0.00000 1091 H 23 s Ryd( 4s) 0.00000 0.00000 1092 H 23 px Ryd( 2p) 0.00013 0.00000 1093 H 23 px Ryd( 3p) 0.00009 0.00000 1094 H 23 px Ryd( 4p) 0.00001 0.00000 1095 H 23 py Ryd( 2p) 0.00012 0.00000 1096 H 23 py Ryd( 3p) 0.00002 0.00000 1097 H 23 py Ryd( 4p) 0.00003 0.00000 1098 H 23 pz Ryd( 2p) 0.00055 0.00000 1099 H 23 pz Ryd( 3p) 0.00003 0.00000 1100 H 23 pz Ryd( 4p) 0.00001 0.00000 1101 H 23 dxy Ryd( 3d) 0.00002 0.00000 1102 H 23 dxy Ryd( 4d) 0.00000 0.00000 1103 H 23 dxz Ryd( 3d) 0.00009 0.00000 1104 H 23 dxz Ryd( 4d) 0.00000 0.00000 1105 H 23 dyz Ryd( 3d) 0.00014 0.00000 1106 H 23 dyz Ryd( 4d) 0.00000 0.00000 1107 H 23 dx2y2 Ryd( 3d) 0.00002 0.00000 1108 H 23 dx2y2 Ryd( 4d) 0.00000 0.00000 1109 H 23 dz2 Ryd( 3d) 0.00010 0.00000 1110 H 23 dz2 Ryd( 4d) 0.00001 0.00000 1111 H 23 f(0) Ryd( 4f) 0.00004 0.00000 1112 H 23 f(c1) Ryd( 4f) 0.00003 0.00000 1113 H 23 f(s1) Ryd( 4f) 0.00002 0.00000 1114 H 23 f(c2) Ryd( 4f) 0.00000 0.00000 1115 H 23 f(s2) Ryd( 4f) 0.00000 0.00000 1116 H 23 f(c3) Ryd( 4f) 0.00000 0.00000 1117 H 23 f(s3) Ryd( 4f) 0.00000 0.00000 1118 C 24 s Cor( 1s) 1.99997 0.00000 1119 C 24 s Val( 2s) 1.04911 0.00000 1120 C 24 s Ryd( 3s) 0.00277 0.00000 1121 C 24 s Ryd( 4s) 0.00003 0.00000 1122 C 24 s Ryd( 6s) 0.00000 0.00000 1123 C 24 s Ryd( 5s) 0.00000 0.00000 1124 C 24 s Ryd( 7s) 0.00000 0.00000 1125 C 24 px Val( 2p) 1.02873 0.00000 1126 C 24 px Ryd( 4p) 0.00342 0.00000 1127 C 24 px Ryd( 3p) 0.00046 0.00000 1128 C 24 px Ryd( 5p) 0.00001 0.00000 1129 C 24 py Val( 2p) 0.99786 0.00000 1130 C 24 py Ryd( 4p) 0.00187 0.00000 1131 C 24 py Ryd( 3p) 0.00014 0.00000 1132 C 24 py Ryd( 5p) 0.00002 0.00000 1133 C 24 pz Val( 2p) 1.10830 0.00000 1134 C 24 pz Ryd( 4p) 0.00182 0.00000 1135 C 24 pz Ryd( 3p) 0.00007 0.00000 1136 C 24 pz Ryd( 5p) 0.00002 0.00000 1137 C 24 dxy Ryd( 4d) 0.00077 0.00000 1138 C 24 dxy Ryd( 3d) 0.00045 0.00000 1139 C 24 dxy Ryd( 5d) 0.00001 0.00000 1140 C 24 dxz Ryd( 4d) 0.00088 0.00000 1141 C 24 dxz Ryd( 3d) 0.00044 0.00000 1142 C 24 dxz Ryd( 5d) 0.00001 0.00000 1143 C 24 dyz Ryd( 4d) 0.00061 0.00000 1144 C 24 dyz Ryd( 3d) 0.00044 0.00000 1145 C 24 dyz Ryd( 5d) 0.00001 0.00000 1146 C 24 dx2y2 Ryd( 4d) 0.00074 0.00000 1147 C 24 dx2y2 Ryd( 3d) 0.00035 0.00000 1148 C 24 dx2y2 Ryd( 5d) 0.00001 0.00000 1149 C 24 dz2 Ryd( 4d) 0.00087 0.00000 1150 C 24 dz2 Ryd( 3d) 0.00035 0.00000 1151 C 24 dz2 Ryd( 5d) 0.00000 0.00000 1152 C 24 f(0) Ryd( 4f) 0.00038 0.00000 1153 C 24 f(0) Ryd( 5f) 0.00001 0.00000 1154 C 24 f(c1) Ryd( 4f) 0.00029 0.00000 1155 C 24 f(c1) Ryd( 5f) 0.00003 0.00000 1156 C 24 f(s1) Ryd( 4f) 0.00011 0.00000 1157 C 24 f(s1) Ryd( 5f) 0.00002 0.00000 1158 C 24 f(c2) Ryd( 4f) 0.00011 0.00000 1159 C 24 f(c2) Ryd( 5f) 0.00002 0.00000 1160 C 24 f(s2) Ryd( 4f) 0.00023 0.00000 1161 C 24 f(s2) Ryd( 5f) 0.00001 0.00000 1162 C 24 f(c3) Ryd( 4f) 0.00013 0.00000 1163 C 24 f(c3) Ryd( 5f) 0.00002 0.00000 1164 C 24 f(s3) Ryd( 4f) 0.00060 0.00000 1165 C 24 f(s3) Ryd( 5f) 0.00002 0.00000 1166 C 24 g(0) Ryd( 5g) 0.00015 0.00000 1167 C 24 g(c1) Ryd( 5g) 0.00016 0.00000 1168 C 24 g(s1) Ryd( 5g) 0.00008 0.00000 1169 C 24 g(c2) Ryd( 5g) 0.00005 0.00000 1170 C 24 g(s2) Ryd( 5g) 0.00009 0.00000 1171 C 24 g(c3) Ryd( 5g) 0.00003 0.00000 1172 C 24 g(s3) Ryd( 5g) 0.00011 0.00000 1173 C 24 g(c4) Ryd( 5g) 0.00011 0.00000 1174 C 24 g(s4) Ryd( 5g) 0.00012 0.00000 1175 H 25 s Val( 1s) 0.76257 0.00000 1176 H 25 s Ryd( 3s) 0.00154 0.00000 1177 H 25 s Ryd( 2s) 0.00013 0.00000 1178 H 25 s Ryd( 4s) 0.00001 0.00000 1179 H 25 px Ryd( 2p) 0.00038 0.00000 1180 H 25 px Ryd( 3p) 0.00008 0.00000 1181 H 25 px Ryd( 4p) 0.00001 0.00000 1182 H 25 py Ryd( 2p) 0.00045 0.00000 1183 H 25 py Ryd( 3p) 0.00006 0.00000 1184 H 25 py Ryd( 4p) 0.00001 0.00000 1185 H 25 pz Ryd( 2p) 0.00037 0.00000 1186 H 25 pz Ryd( 3p) 0.00011 0.00000 1187 H 25 pz Ryd( 4p) 0.00001 0.00000 1188 H 25 dxy Ryd( 3d) 0.00003 0.00000 1189 H 25 dxy Ryd( 4d) 0.00000 0.00000 1190 H 25 dxz Ryd( 3d) 0.00011 0.00000 1191 H 25 dxz Ryd( 4d) 0.00000 0.00000 1192 H 25 dyz Ryd( 3d) 0.00012 0.00000 1193 H 25 dyz Ryd( 4d) 0.00000 0.00000 1194 H 25 dx2y2 Ryd( 3d) 0.00004 0.00000 1195 H 25 dx2y2 Ryd( 4d) 0.00000 0.00000 1196 H 25 dz2 Ryd( 3d) 0.00013 0.00000 1197 H 25 dz2 Ryd( 4d) 0.00001 0.00000 1198 H 25 f(0) Ryd( 4f) 0.00005 0.00000 1199 H 25 f(c1) Ryd( 4f) 0.00004 0.00000 1200 H 25 f(s1) Ryd( 4f) 0.00001 0.00000 1201 H 25 f(c2) Ryd( 4f) 0.00000 0.00000 1202 H 25 f(s2) Ryd( 4f) 0.00000 0.00000 1203 H 25 f(c3) Ryd( 4f) 0.00000 0.00000 1204 H 25 f(s3) Ryd( 4f) 0.00000 0.00000 1205 H 26 s Val( 1s) 0.79975 0.00000 1206 H 26 s Ryd( 3s) 0.00086 0.00000 1207 H 26 s Ryd( 2s) 0.00014 0.00000 1208 H 26 s Ryd( 4s) 0.00000 0.00000 1209 H 26 px Ryd( 2p) 0.00058 0.00000 1210 H 26 px Ryd( 3p) 0.00005 0.00000 1211 H 26 px Ryd( 4p) 0.00001 0.00000 1212 H 26 py Ryd( 2p) 0.00021 0.00000 1213 H 26 py Ryd( 3p) 0.00007 0.00000 1214 H 26 py Ryd( 4p) 0.00002 0.00000 1215 H 26 pz Ryd( 2p) 0.00014 0.00000 1216 H 26 pz Ryd( 3p) 0.00006 0.00000 1217 H 26 pz Ryd( 4p) 0.00002 0.00000 1218 H 26 dxy Ryd( 3d) 0.00008 0.00000 1219 H 26 dxy Ryd( 4d) 0.00001 0.00000 1220 H 26 dxz Ryd( 3d) 0.00011 0.00000 1221 H 26 dxz Ryd( 4d) 0.00000 0.00000 1222 H 26 dyz Ryd( 3d) 0.00005 0.00000 1223 H 26 dyz Ryd( 4d) 0.00000 0.00000 1224 H 26 dx2y2 Ryd( 3d) 0.00012 0.00000 1225 H 26 dx2y2 Ryd( 4d) 0.00000 0.00000 1226 H 26 dz2 Ryd( 3d) 0.00003 0.00000 1227 H 26 dz2 Ryd( 4d) 0.00000 0.00000 1228 H 26 f(0) Ryd( 4f) 0.00000 0.00000 1229 H 26 f(c1) Ryd( 4f) 0.00002 0.00000 1230 H 26 f(s1) Ryd( 4f) 0.00001 0.00000 1231 H 26 f(c2) Ryd( 4f) 0.00000 0.00000 1232 H 26 f(s2) Ryd( 4f) 0.00000 0.00000 1233 H 26 f(c3) Ryd( 4f) 0.00001 0.00000 1234 H 26 f(s3) Ryd( 4f) 0.00005 0.00000 1235 C 27 s Cor( 1s) 1.99997 0.00000 1236 C 27 s Val( 2s) 1.04504 0.00000 1237 C 27 s Ryd( 3s) 0.00250 0.00000 1238 C 27 s Ryd( 4s) 0.00002 0.00000 1239 C 27 s Ryd( 6s) 0.00000 0.00000 1240 C 27 s Ryd( 5s) 0.00000 0.00000 1241 C 27 s Ryd( 7s) 0.00000 0.00000 1242 C 27 px Val( 2p) 0.94119 0.00000 1243 C 27 px Ryd( 3p) 0.00205 0.00000 1244 C 27 px Ryd( 4p) 0.00027 0.00000 1245 C 27 px Ryd( 5p) 0.00002 0.00000 1246 C 27 py Val( 2p) 1.01763 0.00000 1247 C 27 py Ryd( 3p) 0.00177 0.00000 1248 C 27 py Ryd( 4p) 0.00016 0.00000 1249 C 27 py Ryd( 5p) 0.00002 0.00000 1250 C 27 pz Val( 2p) 1.18705 0.00000 1251 C 27 pz Ryd( 3p) 0.00217 0.00000 1252 C 27 pz Ryd( 4p) 0.00005 0.00000 1253 C 27 pz Ryd( 5p) 0.00001 0.00000 1254 C 27 dxy Ryd( 4d) 0.00089 0.00000 1255 C 27 dxy Ryd( 3d) 0.00039 0.00000 1256 C 27 dxy Ryd( 5d) 0.00001 0.00000 1257 C 27 dxz Ryd( 4d) 0.00072 0.00000 1258 C 27 dxz Ryd( 3d) 0.00029 0.00000 1259 C 27 dxz Ryd( 5d) 0.00000 0.00000 1260 C 27 dyz Ryd( 4d) 0.00045 0.00000 1261 C 27 dyz Ryd( 3d) 0.00035 0.00000 1262 C 27 dyz Ryd( 5d) 0.00001 0.00000 1263 C 27 dx2y2 Ryd( 4d) 0.00072 0.00000 1264 C 27 dx2y2 Ryd( 3d) 0.00038 0.00000 1265 C 27 dx2y2 Ryd( 5d) 0.00001 0.00000 1266 C 27 dz2 Ryd( 4d) 0.00068 0.00000 1267 C 27 dz2 Ryd( 3d) 0.00034 0.00000 1268 C 27 dz2 Ryd( 5d) 0.00001 0.00000 1269 C 27 f(0) Ryd( 4f) 0.00013 0.00000 1270 C 27 f(0) Ryd( 5f) 0.00002 0.00000 1271 C 27 f(c1) Ryd( 4f) 0.00040 0.00000 1272 C 27 f(c1) Ryd( 5f) 0.00002 0.00000 1273 C 27 f(s1) Ryd( 4f) 0.00014 0.00000 1274 C 27 f(s1) Ryd( 5f) 0.00001 0.00000 1275 C 27 f(c2) Ryd( 4f) 0.00021 0.00000 1276 C 27 f(c2) Ryd( 5f) 0.00001 0.00000 1277 C 27 f(s2) Ryd( 4f) 0.00025 0.00000 1278 C 27 f(s2) Ryd( 5f) 0.00002 0.00000 1279 C 27 f(c3) Ryd( 4f) 0.00013 0.00000 1280 C 27 f(c3) Ryd( 5f) 0.00003 0.00000 1281 C 27 f(s3) Ryd( 4f) 0.00049 0.00000 1282 C 27 f(s3) Ryd( 5f) 0.00001 0.00000 1283 C 27 g(0) Ryd( 5g) 0.00009 0.00000 1284 C 27 g(c1) Ryd( 5g) 0.00013 0.00000 1285 C 27 g(s1) Ryd( 5g) 0.00006 0.00000 1286 C 27 g(c2) Ryd( 5g) 0.00010 0.00000 1287 C 27 g(s2) Ryd( 5g) 0.00013 0.00000 1288 C 27 g(c3) Ryd( 5g) 0.00006 0.00000 1289 C 27 g(s3) Ryd( 5g) 0.00010 0.00000 1290 C 27 g(c4) Ryd( 5g) 0.00008 0.00000 1291 C 27 g(s4) Ryd( 5g) 0.00009 0.00000 1292 H 28 s Val( 1s) 0.80034 0.00000 1293 H 28 s Ryd( 3s) 0.00070 0.00000 1294 H 28 s Ryd( 2s) 0.00021 0.00000 1295 H 28 s Ryd( 4s) 0.00000 0.00000 1296 H 28 px Ryd( 2p) 0.00027 0.00000 1297 H 28 px Ryd( 3p) 0.00010 0.00000 1298 H 28 px Ryd( 4p) 0.00002 0.00000 1299 H 28 py Ryd( 2p) 0.00022 0.00000 1300 H 28 py Ryd( 3p) 0.00006 0.00000 1301 H 28 py Ryd( 4p) 0.00001 0.00000 1302 H 28 pz Ryd( 2p) 0.00037 0.00000 1303 H 28 pz Ryd( 3p) 0.00005 0.00000 1304 H 28 pz Ryd( 4p) 0.00001 0.00000 1305 H 28 dxy Ryd( 3d) 0.00006 0.00000 1306 H 28 dxy Ryd( 4d) 0.00000 0.00000 1307 H 28 dxz Ryd( 3d) 0.00012 0.00000 1308 H 28 dxz Ryd( 4d) 0.00001 0.00000 1309 H 28 dyz Ryd( 3d) 0.00008 0.00000 1310 H 28 dyz Ryd( 4d) 0.00000 0.00000 1311 H 28 dx2y2 Ryd( 3d) 0.00006 0.00000 1312 H 28 dx2y2 Ryd( 4d) 0.00000 0.00000 1313 H 28 dz2 Ryd( 3d) 0.00009 0.00000 1314 H 28 dz2 Ryd( 4d) 0.00001 0.00000 1315 H 28 f(0) Ryd( 4f) 0.00001 0.00000 1316 H 28 f(c1) Ryd( 4f) 0.00005 0.00000 1317 H 28 f(s1) Ryd( 4f) 0.00000 0.00000 1318 H 28 f(c2) Ryd( 4f) 0.00002 0.00000 1319 H 28 f(s2) Ryd( 4f) 0.00001 0.00000 1320 H 28 f(c3) Ryd( 4f) 0.00000 0.00000 1321 H 28 f(s3) Ryd( 4f) 0.00000 0.00000 1322 H 29 s Val( 1s) 0.77656 0.00000 1323 H 29 s Ryd( 3s) 0.00071 0.00000 1324 H 29 s Ryd( 2s) 0.00018 0.00000 1325 H 29 s Ryd( 4s) 0.00000 0.00000 1326 H 29 px Ryd( 2p) 0.00037 0.00000 1327 H 29 px Ryd( 3p) 0.00008 0.00000 1328 H 29 px Ryd( 4p) 0.00002 0.00000 1329 H 29 py Ryd( 2p) 0.00021 0.00000 1330 H 29 py Ryd( 3p) 0.00004 0.00000 1331 H 29 py Ryd( 4p) 0.00001 0.00000 1332 H 29 pz Ryd( 2p) 0.00037 0.00000 1333 H 29 pz Ryd( 3p) 0.00003 0.00000 1334 H 29 pz Ryd( 4p) 0.00001 0.00000 1335 H 29 dxy Ryd( 3d) 0.00007 0.00000 1336 H 29 dxy Ryd( 4d) 0.00000 0.00000 1337 H 29 dxz Ryd( 3d) 0.00008 0.00000 1338 H 29 dxz Ryd( 4d) 0.00000 0.00000 1339 H 29 dyz Ryd( 3d) 0.00007 0.00000 1340 H 29 dyz Ryd( 4d) 0.00000 0.00000 1341 H 29 dx2y2 Ryd( 3d) 0.00008 0.00000 1342 H 29 dx2y2 Ryd( 4d) 0.00000 0.00000 1343 H 29 dz2 Ryd( 3d) 0.00008 0.00000 1344 H 29 dz2 Ryd( 4d) 0.00000 0.00000 1345 H 29 f(0) Ryd( 4f) 0.00001 0.00000 1346 H 29 f(c1) Ryd( 4f) 0.00001 0.00000 1347 H 29 f(s1) Ryd( 4f) 0.00001 0.00000 1348 H 29 f(c2) Ryd( 4f) 0.00001 0.00000 1349 H 29 f(s2) Ryd( 4f) 0.00004 0.00000 1350 H 29 f(c3) Ryd( 4f) 0.00001 0.00000 1351 H 29 f(s3) Ryd( 4f) 0.00001 0.00000 1352 C 30 s Cor( 1s) 1.99997 0.00000 1353 C 30 s Val( 2s) 1.04642 0.00000 1354 C 30 s Ryd( 3s) 0.00166 0.00000 1355 C 30 s Ryd( 4s) 0.00003 0.00000 1356 C 30 s Ryd( 5s) 0.00000 0.00000 1357 C 30 s Ryd( 6s) 0.00000 0.00000 1358 C 30 s Ryd( 7s) 0.00000 0.00000 1359 C 30 px Val( 2p) 1.11461 0.00000 1360 C 30 px Ryd( 4p) 0.00222 0.00000 1361 C 30 px Ryd( 3p) 0.00023 0.00000 1362 C 30 px Ryd( 5p) 0.00002 0.00000 1363 C 30 py Val( 2p) 0.90435 0.00000 1364 C 30 py Ryd( 4p) 0.00180 0.00000 1365 C 30 py Ryd( 3p) 0.00013 0.00000 1366 C 30 py Ryd( 5p) 0.00002 0.00000 1367 C 30 pz Val( 2p) 1.11966 0.00000 1368 C 30 pz Ryd( 4p) 0.00210 0.00000 1369 C 30 pz Ryd( 3p) 0.00036 0.00000 1370 C 30 pz Ryd( 5p) 0.00001 0.00000 1371 C 30 dxy Ryd( 4d) 0.00098 0.00000 1372 C 30 dxy Ryd( 3d) 0.00034 0.00000 1373 C 30 dxy Ryd( 5d) 0.00001 0.00000 1374 C 30 dxz Ryd( 4d) 0.00098 0.00000 1375 C 30 dxz Ryd( 3d) 0.00027 0.00000 1376 C 30 dxz Ryd( 5d) 0.00001 0.00000 1377 C 30 dyz Ryd( 4d) 0.00032 0.00000 1378 C 30 dyz Ryd( 3d) 0.00062 0.00000 1379 C 30 dyz Ryd( 5d) 0.00001 0.00000 1380 C 30 dx2y2 Ryd( 4d) 0.00072 0.00000 1381 C 30 dx2y2 Ryd( 3d) 0.00041 0.00000 1382 C 30 dx2y2 Ryd( 5d) 0.00001 0.00000 1383 C 30 dz2 Ryd( 4d) 0.00087 0.00000 1384 C 30 dz2 Ryd( 3d) 0.00029 0.00000 1385 C 30 dz2 Ryd( 5d) 0.00000 0.00000 1386 C 30 f(0) Ryd( 4f) 0.00018 0.00000 1387 C 30 f(0) Ryd( 5f) 0.00002 0.00000 1388 C 30 f(c1) Ryd( 4f) 0.00055 0.00000 1389 C 30 f(c1) Ryd( 5f) 0.00003 0.00000 1390 C 30 f(s1) Ryd( 4f) 0.00014 0.00000 1391 C 30 f(s1) Ryd( 5f) 0.00001 0.00000 1392 C 30 f(c2) Ryd( 4f) 0.00009 0.00000 1393 C 30 f(c2) Ryd( 5f) 0.00001 0.00000 1394 C 30 f(s2) Ryd( 4f) 0.00015 0.00000 1395 C 30 f(s2) Ryd( 5f) 0.00002 0.00000 1396 C 30 f(c3) Ryd( 4f) 0.00031 0.00000 1397 C 30 f(c3) Ryd( 5f) 0.00001 0.00000 1398 C 30 f(s3) Ryd( 4f) 0.00033 0.00000 1399 C 30 f(s3) Ryd( 5f) 0.00003 0.00000 1400 C 30 g(0) Ryd( 5g) 0.00012 0.00000 1401 C 30 g(c1) Ryd( 5g) 0.00020 0.00000 1402 C 30 g(s1) Ryd( 5g) 0.00003 0.00000 1403 C 30 g(c2) Ryd( 5g) 0.00009 0.00000 1404 C 30 g(s2) Ryd( 5g) 0.00014 0.00000 1405 C 30 g(c3) Ryd( 5g) 0.00003 0.00000 1406 C 30 g(s3) Ryd( 5g) 0.00004 0.00000 1407 C 30 g(c4) Ryd( 5g) 0.00013 0.00000 1408 C 30 g(s4) Ryd( 5g) 0.00015 0.00000 1409 H 31 s Val( 1s) 0.75624 0.00000 1410 H 31 s Ryd( 3s) 0.00163 0.00000 1411 H 31 s Ryd( 2s) 0.00014 0.00000 1412 H 31 s Ryd( 4s) 0.00001 0.00000 1413 H 31 px Ryd( 2p) 0.00030 0.00000 1414 H 31 px Ryd( 3p) 0.00010 0.00000 1415 H 31 px Ryd( 4p) 0.00001 0.00000 1416 H 31 py Ryd( 2p) 0.00030 0.00000 1417 H 31 py Ryd( 3p) 0.00007 0.00000 1418 H 31 py Ryd( 4p) 0.00001 0.00000 1419 H 31 pz Ryd( 2p) 0.00036 0.00000 1420 H 31 pz Ryd( 3p) 0.00005 0.00000 1421 H 31 pz Ryd( 4p) 0.00001 0.00000 1422 H 31 dxy Ryd( 3d) 0.00008 0.00000 1423 H 31 dxy Ryd( 4d) 0.00001 0.00000 1424 H 31 dxz Ryd( 3d) 0.00006 0.00000 1425 H 31 dxz Ryd( 4d) 0.00000 0.00000 1426 H 31 dyz Ryd( 3d) 0.00010 0.00000 1427 H 31 dyz Ryd( 4d) 0.00000 0.00000 1428 H 31 dx2y2 Ryd( 3d) 0.00012 0.00000 1429 H 31 dx2y2 Ryd( 4d) 0.00000 0.00000 1430 H 31 dz2 Ryd( 3d) 0.00003 0.00000 1431 H 31 dz2 Ryd( 4d) 0.00000 0.00000 1432 H 31 f(0) Ryd( 4f) 0.00000 0.00000 1433 H 31 f(c1) Ryd( 4f) 0.00002 0.00000 1434 H 31 f(s1) Ryd( 4f) 0.00001 0.00000 1435 H 31 f(c2) Ryd( 4f) 0.00000 0.00000 1436 H 31 f(s2) Ryd( 4f) 0.00000 0.00000 1437 H 31 f(c3) Ryd( 4f) 0.00003 0.00000 1438 H 31 f(s3) Ryd( 4f) 0.00004 0.00000 1439 H 32 s Val( 1s) 0.80446 0.00000 1440 H 32 s Ryd( 2s) 0.00101 0.00000 1441 H 32 s Ryd( 3s) 0.00013 0.00000 1442 H 32 s Ryd( 4s) 0.00000 0.00000 1443 H 32 px Ryd( 2p) 0.00026 0.00000 1444 H 32 px Ryd( 3p) 0.00003 0.00000 1445 H 32 px Ryd( 4p) 0.00002 0.00000 1446 H 32 py Ryd( 2p) 0.00011 0.00000 1447 H 32 py Ryd( 3p) 0.00010 0.00000 1448 H 32 py Ryd( 4p) 0.00002 0.00000 1449 H 32 pz Ryd( 2p) 0.00056 0.00000 1450 H 32 pz Ryd( 3p) 0.00005 0.00000 1451 H 32 pz Ryd( 4p) 0.00001 0.00000 1452 H 32 dxy Ryd( 3d) 0.00003 0.00000 1453 H 32 dxy Ryd( 4d) 0.00000 0.00000 1454 H 32 dxz Ryd( 3d) 0.00008 0.00000 1455 H 32 dxz Ryd( 4d) 0.00000 0.00000 1456 H 32 dyz Ryd( 3d) 0.00014 0.00000 1457 H 32 dyz Ryd( 4d) 0.00000 0.00000 1458 H 32 dx2y2 Ryd( 3d) 0.00005 0.00000 1459 H 32 dx2y2 Ryd( 4d) 0.00000 0.00000 1460 H 32 dz2 Ryd( 3d) 0.00009 0.00000 1461 H 32 dz2 Ryd( 4d) 0.00001 0.00000 1462 H 32 f(0) Ryd( 4f) 0.00003 0.00000 1463 H 32 f(c1) Ryd( 4f) 0.00005 0.00000 1464 H 32 f(s1) Ryd( 4f) 0.00001 0.00000 1465 H 32 f(c2) Ryd( 4f) 0.00001 0.00000 1466 H 32 f(s2) Ryd( 4f) 0.00001 0.00000 1467 H 32 f(c3) Ryd( 4f) 0.00000 0.00000 1468 H 32 f(s3) Ryd( 4f) 0.00000 0.00000 1469 C 33 s Cor( 1s) 1.99997 0.00000 1470 C 33 s Val( 2s) 1.04155 0.00000 1471 C 33 s Ryd( 3s) 0.00171 0.00000 1472 C 33 s Ryd( 4s) 0.00002 0.00000 1473 C 33 s Ryd( 6s) 0.00000 0.00000 1474 C 33 s Ryd( 5s) 0.00000 0.00000 1475 C 33 s Ryd( 7s) 0.00000 0.00000 1476 C 33 px Val( 2p) 1.10264 0.00000 1477 C 33 px Ryd( 3p) 0.00174 0.00000 1478 C 33 px Ryd( 4p) 0.00025 0.00000 1479 C 33 px Ryd( 5p) 0.00002 0.00000 1480 C 33 py Val( 2p) 1.19714 0.00000 1481 C 33 py Ryd( 3p) 0.00275 0.00000 1482 C 33 py Ryd( 4p) 0.00012 0.00000 1483 C 33 py Ryd( 5p) 0.00001 0.00000 1484 C 33 pz Val( 2p) 0.84077 0.00000 1485 C 33 pz Ryd( 3p) 0.00140 0.00000 1486 C 33 pz Ryd( 4p) 0.00011 0.00000 1487 C 33 pz Ryd( 5p) 0.00002 0.00000 1488 C 33 dxy Ryd( 4d) 0.00064 0.00000 1489 C 33 dxy Ryd( 3d) 0.00041 0.00000 1490 C 33 dxy Ryd( 5d) 0.00000 0.00000 1491 C 33 dxz Ryd( 4d) 0.00078 0.00000 1492 C 33 dxz Ryd( 3d) 0.00029 0.00000 1493 C 33 dxz Ryd( 5d) 0.00001 0.00000 1494 C 33 dyz Ryd( 4d) 0.00039 0.00000 1495 C 33 dyz Ryd( 3d) 0.00040 0.00000 1496 C 33 dyz Ryd( 5d) 0.00001 0.00000 1497 C 33 dx2y2 Ryd( 4d) 0.00054 0.00000 1498 C 33 dx2y2 Ryd( 3d) 0.00038 0.00000 1499 C 33 dx2y2 Ryd( 5d) 0.00000 0.00000 1500 C 33 dz2 Ryd( 4d) 0.00114 0.00000 1501 C 33 dz2 Ryd( 3d) 0.00032 0.00000 1502 C 33 dz2 Ryd( 5d) 0.00001 0.00000 1503 C 33 f(0) Ryd( 4f) 0.00034 0.00000 1504 C 33 f(0) Ryd( 5f) 0.00003 0.00000 1505 C 33 f(c1) Ryd( 4f) 0.00049 0.00000 1506 C 33 f(c1) Ryd( 5f) 0.00003 0.00000 1507 C 33 f(s1) Ryd( 4f) 0.00024 0.00000 1508 C 33 f(s1) Ryd( 5f) 0.00002 0.00000 1509 C 33 f(c2) Ryd( 4f) 0.00012 0.00000 1510 C 33 f(c2) Ryd( 5f) 0.00001 0.00000 1511 C 33 f(s2) Ryd( 4f) 0.00011 0.00000 1512 C 33 f(s2) Ryd( 5f) 0.00001 0.00000 1513 C 33 f(c3) Ryd( 4f) 0.00007 0.00000 1514 C 33 f(c3) Ryd( 5f) 0.00001 0.00000 1515 C 33 f(s3) Ryd( 4f) 0.00033 0.00000 1516 C 33 f(s3) Ryd( 5f) 0.00002 0.00000 1517 C 33 g(0) Ryd( 5g) 0.00012 0.00000 1518 C 33 g(c1) Ryd( 5g) 0.00016 0.00000 1519 C 33 g(s1) Ryd( 5g) 0.00006 0.00000 1520 C 33 g(c2) Ryd( 5g) 0.00008 0.00000 1521 C 33 g(s2) Ryd( 5g) 0.00007 0.00000 1522 C 33 g(c3) Ryd( 5g) 0.00002 0.00000 1523 C 33 g(s3) Ryd( 5g) 0.00008 0.00000 1524 C 33 g(c4) Ryd( 5g) 0.00012 0.00000 1525 C 33 g(s4) Ryd( 5g) 0.00015 0.00000 1526 H 34 s Val( 1s) 0.80401 0.00000 1527 H 34 s Ryd( 3s) 0.00073 0.00000 1528 H 34 s Ryd( 2s) 0.00020 0.00000 1529 H 34 s Ryd( 4s) 0.00000 0.00000 1530 H 34 px Ryd( 2p) 0.00040 0.00000 1531 H 34 px Ryd( 3p) 0.00006 0.00000 1532 H 34 px Ryd( 4p) 0.00001 0.00000 1533 H 34 py Ryd( 2p) 0.00026 0.00000 1534 H 34 py Ryd( 3p) 0.00005 0.00000 1535 H 34 py Ryd( 4p) 0.00001 0.00000 1536 H 34 pz Ryd( 2p) 0.00017 0.00000 1537 H 34 pz Ryd( 3p) 0.00010 0.00000 1538 H 34 pz Ryd( 4p) 0.00002 0.00000 1539 H 34 dxy Ryd( 3d) 0.00009 0.00000 1540 H 34 dxy Ryd( 4d) 0.00001 0.00000 1541 H 34 dxz Ryd( 3d) 0.00011 0.00000 1542 H 34 dxz Ryd( 4d) 0.00000 0.00000 1543 H 34 dyz Ryd( 3d) 0.00007 0.00000 1544 H 34 dyz Ryd( 4d) 0.00000 0.00000 1545 H 34 dx2y2 Ryd( 3d) 0.00010 0.00000 1546 H 34 dx2y2 Ryd( 4d) 0.00000 0.00000 1547 H 34 dz2 Ryd( 3d) 0.00004 0.00000 1548 H 34 dz2 Ryd( 4d) 0.00000 0.00000 1549 H 34 f(0) Ryd( 4f) 0.00001 0.00000 1550 H 34 f(c1) Ryd( 4f) 0.00002 0.00000 1551 H 34 f(s1) Ryd( 4f) 0.00000 0.00000 1552 H 34 f(c2) Ryd( 4f) 0.00001 0.00000 1553 H 34 f(s2) Ryd( 4f) 0.00001 0.00000 1554 H 34 f(c3) Ryd( 4f) 0.00001 0.00000 1555 H 34 f(s3) Ryd( 4f) 0.00004 0.00000 1556 H 35 s Val( 1s) 0.77674 0.00000 1557 H 35 s Ryd( 3s) 0.00061 0.00000 1558 H 35 s Ryd( 2s) 0.00016 0.00000 1559 H 35 s Ryd( 4s) 0.00000 0.00000 1560 H 35 px Ryd( 2p) 0.00019 0.00000 1561 H 35 px Ryd( 3p) 0.00004 0.00000 1562 H 35 px Ryd( 4p) 0.00002 0.00000 1563 H 35 py Ryd( 2p) 0.00061 0.00000 1564 H 35 py Ryd( 3p) 0.00004 0.00000 1565 H 35 py Ryd( 4p) 0.00001 0.00000 1566 H 35 pz Ryd( 2p) 0.00013 0.00000 1567 H 35 pz Ryd( 3p) 0.00007 0.00000 1568 H 35 pz Ryd( 4p) 0.00001 0.00000 1569 H 35 dxy Ryd( 3d) 0.00010 0.00000 1570 H 35 dxy Ryd( 4d) 0.00000 0.00000 1571 H 35 dxz Ryd( 3d) 0.00002 0.00000 1572 H 35 dxz Ryd( 4d) 0.00000 0.00000 1573 H 35 dyz Ryd( 3d) 0.00014 0.00000 1574 H 35 dyz Ryd( 4d) 0.00000 0.00000 1575 H 35 dx2y2 Ryd( 3d) 0.00007 0.00000 1576 H 35 dx2y2 Ryd( 4d) 0.00001 0.00000 1577 H 35 dz2 Ryd( 3d) 0.00004 0.00000 1578 H 35 dz2 Ryd( 4d) 0.00000 0.00000 1579 H 35 f(0) Ryd( 4f) 0.00001 0.00000 1580 H 35 f(c1) Ryd( 4f) 0.00000 0.00000 1581 H 35 f(s1) Ryd( 4f) 0.00002 0.00000 1582 H 35 f(c2) Ryd( 4f) 0.00001 0.00000 1583 H 35 f(s2) Ryd( 4f) 0.00000 0.00000 1584 H 35 f(c3) Ryd( 4f) 0.00002 0.00000 1585 H 35 f(s3) Ryd( 4f) 0.00003 0.00000 1586 C 36 s Cor( 1s) 1.99997 0.00000 1587 C 36 s Val( 2s) 1.10725 0.00000 1588 C 36 s Ryd( 3s) 0.00101 0.00000 1589 C 36 s Ryd( 4s) 0.00002 0.00000 1590 C 36 s Ryd( 5s) 0.00000 0.00000 1591 C 36 s Ryd( 6s) 0.00000 0.00000 1592 C 36 s Ryd( 7s) 0.00000 0.00000 1593 C 36 px Val( 2p) 1.21513 0.00000 1594 C 36 px Ryd( 3p) 0.00211 0.00000 1595 C 36 px Ryd( 4p) 0.00042 0.00000 1596 C 36 px Ryd( 5p) 0.00001 0.00000 1597 C 36 py Val( 2p) 1.01166 0.00000 1598 C 36 py Ryd( 3p) 0.00170 0.00000 1599 C 36 py Ryd( 4p) 0.00028 0.00000 1600 C 36 py Ryd( 5p) 0.00001 0.00000 1601 C 36 pz Val( 2p) 1.01937 0.00000 1602 C 36 pz Ryd( 3p) 0.00138 0.00000 1603 C 36 pz Ryd( 4p) 0.00006 0.00000 1604 C 36 pz Ryd( 5p) 0.00001 0.00000 1605 C 36 dxy Ryd( 4d) 0.00122 0.00000 1606 C 36 dxy Ryd( 3d) 0.00010 0.00000 1607 C 36 dxy Ryd( 5d) 0.00000 0.00000 1608 C 36 dxz Ryd( 4d) 0.00030 0.00000 1609 C 36 dxz Ryd( 3d) 0.00028 0.00000 1610 C 36 dxz Ryd( 5d) 0.00000 0.00000 1611 C 36 dyz Ryd( 4d) 0.00151 0.00000 1612 C 36 dyz Ryd( 3d) 0.00011 0.00000 1613 C 36 dyz Ryd( 5d) 0.00001 0.00000 1614 C 36 dx2y2 Ryd( 4d) 0.00062 0.00000 1615 C 36 dx2y2 Ryd( 3d) 0.00016 0.00000 1616 C 36 dx2y2 Ryd( 5d) 0.00001 0.00000 1617 C 36 dz2 Ryd( 4d) 0.00093 0.00000 1618 C 36 dz2 Ryd( 3d) 0.00014 0.00000 1619 C 36 dz2 Ryd( 5d) 0.00001 0.00000 1620 C 36 f(0) Ryd( 4f) 0.00011 0.00000 1621 C 36 f(0) Ryd( 5f) 0.00001 0.00000 1622 C 36 f(c1) Ryd( 4f) 0.00006 0.00000 1623 C 36 f(c1) Ryd( 5f) 0.00001 0.00000 1624 C 36 f(s1) Ryd( 4f) 0.00060 0.00000 1625 C 36 f(s1) Ryd( 5f) 0.00002 0.00000 1626 C 36 f(c2) Ryd( 4f) 0.00005 0.00000 1627 C 36 f(c2) Ryd( 5f) 0.00001 0.00000 1628 C 36 f(s2) Ryd( 4f) 0.00005 0.00000 1629 C 36 f(s2) Ryd( 5f) 0.00002 0.00000 1630 C 36 f(c3) Ryd( 4f) 0.00008 0.00000 1631 C 36 f(c3) Ryd( 5f) 0.00001 0.00000 1632 C 36 f(s3) Ryd( 4f) 0.00040 0.00000 1633 C 36 f(s3) Ryd( 5f) 0.00001 0.00000 1634 C 36 g(0) Ryd( 5g) 0.00013 0.00000 1635 C 36 g(c1) Ryd( 5g) 0.00003 0.00000 1636 C 36 g(s1) Ryd( 5g) 0.00022 0.00000 1637 C 36 g(c2) Ryd( 5g) 0.00012 0.00000 1638 C 36 g(s2) Ryd( 5g) 0.00015 0.00000 1639 C 36 g(c3) Ryd( 5g) 0.00002 0.00000 1640 C 36 g(s3) Ryd( 5g) 0.00008 0.00000 1641 C 36 g(c4) Ryd( 5g) 0.00016 0.00000 1642 C 36 g(s4) Ryd( 5g) 0.00016 0.00000 1643 H 37 s Val( 1s) 0.81848 0.00000 1644 H 37 s Ryd( 3s) 0.00085 0.00000 1645 H 37 s Ryd( 2s) 0.00009 0.00000 1646 H 37 s Ryd( 4s) 0.00000 0.00000 1647 H 37 px Ryd( 2p) 0.00041 0.00000 1648 H 37 px Ryd( 3p) 0.00002 0.00000 1649 H 37 px Ryd( 4p) 0.00002 0.00000 1650 H 37 py Ryd( 2p) 0.00026 0.00000 1651 H 37 py Ryd( 3p) 0.00004 0.00000 1652 H 37 py Ryd( 4p) 0.00002 0.00000 1653 H 37 pz Ryd( 2p) 0.00008 0.00000 1654 H 37 pz Ryd( 3p) 0.00007 0.00000 1655 H 37 pz Ryd( 4p) 0.00002 0.00000 1656 H 37 dxy Ryd( 3d) 0.00005 0.00000 1657 H 37 dxy Ryd( 4d) 0.00001 0.00000 1658 H 37 dxz Ryd( 3d) 0.00010 0.00000 1659 H 37 dxz Ryd( 4d) 0.00000 0.00000 1660 H 37 dyz Ryd( 3d) 0.00005 0.00000 1661 H 37 dyz Ryd( 4d) 0.00000 0.00000 1662 H 37 dx2y2 Ryd( 3d) 0.00015 0.00000 1663 H 37 dx2y2 Ryd( 4d) 0.00000 0.00000 1664 H 37 dz2 Ryd( 3d) 0.00003 0.00000 1665 H 37 dz2 Ryd( 4d) 0.00000 0.00000 1666 H 37 f(0) Ryd( 4f) 0.00001 0.00000 1667 H 37 f(c1) Ryd( 4f) 0.00001 0.00000 1668 H 37 f(s1) Ryd( 4f) 0.00001 0.00000 1669 H 37 f(c2) Ryd( 4f) 0.00000 0.00000 1670 H 37 f(s2) Ryd( 4f) 0.00001 0.00000 1671 H 37 f(c3) Ryd( 4f) 0.00002 0.00000 1672 H 37 f(s3) Ryd( 4f) 0.00003 0.00000 1673 H 38 s Val( 1s) 0.77674 0.00000 1674 H 38 s Ryd( 3s) 0.00071 0.00000 1675 H 38 s Ryd( 2s) 0.00014 0.00000 1676 H 38 s Ryd( 4s) 0.00001 0.00000 1677 H 38 px Ryd( 2p) 0.00038 0.00000 1678 H 38 px Ryd( 3p) 0.00003 0.00000 1679 H 38 px Ryd( 4p) 0.00001 0.00000 1680 H 38 py Ryd( 2p) 0.00030 0.00000 1681 H 38 py Ryd( 3p) 0.00008 0.00000 1682 H 38 py Ryd( 4p) 0.00001 0.00000 1683 H 38 pz Ryd( 2p) 0.00031 0.00000 1684 H 38 pz Ryd( 3p) 0.00005 0.00000 1685 H 38 pz Ryd( 4p) 0.00001 0.00000 1686 H 38 dxy Ryd( 3d) 0.00002 0.00000 1687 H 38 dxy Ryd( 4d) 0.00000 0.00000 1688 H 38 dxz Ryd( 3d) 0.00016 0.00000 1689 H 38 dxz Ryd( 4d) 0.00000 0.00000 1690 H 38 dyz Ryd( 3d) 0.00005 0.00000 1691 H 38 dyz Ryd( 4d) 0.00001 0.00000 1692 H 38 dx2y2 Ryd( 3d) 0.00004 0.00000 1693 H 38 dx2y2 Ryd( 4d) 0.00000 0.00000 1694 H 38 dz2 Ryd( 3d) 0.00012 0.00000 1695 H 38 dz2 Ryd( 4d) 0.00001 0.00000 1696 H 38 f(0) Ryd( 4f) 0.00003 0.00000 1697 H 38 f(c1) Ryd( 4f) 0.00001 0.00000 1698 H 38 f(s1) Ryd( 4f) 0.00005 0.00000 1699 H 38 f(c2) Ryd( 4f) 0.00001 0.00000 1700 H 38 f(s2) Ryd( 4f) 0.00000 0.00000 1701 H 38 f(c3) Ryd( 4f) 0.00000 0.00000 1702 H 38 f(s3) Ryd( 4f) 0.00000 0.00000 1703 H 39 s Val( 1s) 0.76538 0.00000 1704 H 39 s Ryd( 3s) 0.00206 0.00000 1705 H 39 s Ryd( 2s) 0.00012 0.00000 1706 H 39 s Ryd( 4s) 0.00001 0.00000 1707 H 39 px Ryd( 2p) 0.00039 0.00000 1708 H 39 px Ryd( 3p) 0.00008 0.00000 1709 H 39 px Ryd( 4p) 0.00001 0.00000 1710 H 39 py Ryd( 2p) 0.00029 0.00000 1711 H 39 py Ryd( 3p) 0.00002 0.00000 1712 H 39 py Ryd( 4p) 0.00001 0.00000 1713 H 39 pz Ryd( 2p) 0.00029 0.00000 1714 H 39 pz Ryd( 3p) 0.00004 0.00000 1715 H 39 pz Ryd( 4p) 0.00001 0.00000 1716 H 39 dxy Ryd( 3d) 0.00009 0.00000 1717 H 39 dxy Ryd( 4d) 0.00001 0.00000 1718 H 39 dxz Ryd( 3d) 0.00012 0.00000 1719 H 39 dxz Ryd( 4d) 0.00000 0.00000 1720 H 39 dyz Ryd( 3d) 0.00003 0.00000 1721 H 39 dyz Ryd( 4d) 0.00000 0.00000 1722 H 39 dx2y2 Ryd( 3d) 0.00011 0.00000 1723 H 39 dx2y2 Ryd( 4d) 0.00000 0.00000 1724 H 39 dz2 Ryd( 3d) 0.00003 0.00000 1725 H 39 dz2 Ryd( 4d) 0.00000 0.00000 1726 H 39 f(0) Ryd( 4f) 0.00001 0.00000 1727 H 39 f(c1) Ryd( 4f) 0.00002 0.00000 1728 H 39 f(s1) Ryd( 4f) 0.00001 0.00000 1729 H 39 f(c2) Ryd( 4f) 0.00000 0.00000 1730 H 39 f(s2) Ryd( 4f) 0.00001 0.00000 1731 H 39 f(c3) Ryd( 4f) 0.00001 0.00000 1732 H 39 f(s3) Ryd( 4f) 0.00005 0.00000 1733 S 40 s Cor( 1s) 2.00000 0.00000 1734 S 40 s Cor( 2s) 2.00000 0.00000 1735 S 40 s Val( 3s) 1.78905 0.00000 1736 S 40 s Ryd( 4s) 0.00548 0.00000 1737 S 40 s Ryd( 5s) 0.00001 0.00000 1738 S 40 s Ryd( 6s) 0.00000 0.00000 1739 S 40 s Ryd( 7s) 0.00000 0.00000 1740 S 40 s Ryd( 8s) 0.00000 0.00000 1741 S 40 s Ryd( 9s) 0.00000 0.00000 1742 S 40 px Cor( 2p) 1.99999 0.00000 1743 S 40 px Val( 3p) 1.74763 0.00000 1744 S 40 px Ryd( 4p) 0.00305 0.00000 1745 S 40 px Ryd( 5p) 0.00021 0.00000 1746 S 40 px Ryd( 6p) 0.00001 0.00000 1747 S 40 px Ryd( 7p) 0.00000 0.00000 1748 S 40 py Cor( 2p) 1.99999 0.00000 1749 S 40 py Val( 3p) 0.95959 0.00000 1750 S 40 py Ryd( 4p) 0.00554 0.00000 1751 S 40 py Ryd( 5p) 0.00018 0.00000 1752 S 40 py Ryd( 6p) 0.00000 0.00000 1753 S 40 py Ryd( 7p) 0.00000 0.00000 1754 S 40 pz Cor( 2p) 1.99999 0.00000 1755 S 40 pz Val( 3p) 1.43178 0.00000 1756 S 40 pz Ryd( 4p) 0.00116 0.00000 1757 S 40 pz Ryd( 5p) 0.00027 0.00000 1758 S 40 pz Ryd( 6p) 0.00001 0.00000 1759 S 40 pz Ryd( 7p) 0.00000 0.00000 1760 S 40 dxy Ryd( 3d) 0.00742 0.00000 1761 S 40 dxy Ryd( 4d) 0.00015 0.00000 1762 S 40 dxy Ryd( 5d) 0.00001 0.00000 1763 S 40 dxy Ryd( 6d) 0.00000 0.00000 1764 S 40 dxz Ryd( 3d) 0.00847 0.00000 1765 S 40 dxz Ryd( 4d) 0.00021 0.00000 1766 S 40 dxz Ryd( 5d) 0.00001 0.00000 1767 S 40 dxz Ryd( 6d) 0.00000 0.00000 1768 S 40 dyz Ryd( 3d) 0.01874 0.00000 1769 S 40 dyz Ryd( 4d) 0.00012 0.00000 1770 S 40 dyz Ryd( 5d) 0.00001 0.00000 1771 S 40 dyz Ryd( 6d) 0.00000 0.00000 1772 S 40 dx2y2 Ryd( 3d) 0.01145 0.00000 1773 S 40 dx2y2 Ryd( 4d) 0.00011 0.00000 1774 S 40 dx2y2 Ryd( 5d) 0.00002 0.00000 1775 S 40 dx2y2 Ryd( 6d) 0.00000 0.00000 1776 S 40 dz2 Ryd( 3d) 0.01002 0.00000 1777 S 40 dz2 Ryd( 4d) 0.00007 0.00000 1778 S 40 dz2 Ryd( 5d) 0.00002 0.00000 1779 S 40 dz2 Ryd( 6d) 0.00000 0.00000 1780 S 40 f(0) Ryd( 4f) 0.00057 0.00000 1781 S 40 f(0) Ryd( 5f) 0.00002 0.00000 1782 S 40 f(c1) Ryd( 4f) 0.00022 0.00000 1783 S 40 f(c1) Ryd( 5f) 0.00000 0.00000 1784 S 40 f(s1) Ryd( 4f) 0.00032 0.00000 1785 S 40 f(s1) Ryd( 5f) 0.00003 0.00000 1786 S 40 f(c2) Ryd( 4f) 0.00105 0.00000 1787 S 40 f(c2) Ryd( 5f) 0.00003 0.00000 1788 S 40 f(s2) Ryd( 4f) 0.00068 0.00000 1789 S 40 f(s2) Ryd( 5f) 0.00003 0.00000 1790 S 40 f(c3) Ryd( 4f) 0.00076 0.00000 1791 S 40 f(c3) Ryd( 5f) 0.00004 0.00000 1792 S 40 f(s3) Ryd( 4f) 0.00034 0.00000 1793 S 40 f(s3) Ryd( 5f) 0.00002 0.00000 1794 S 40 g(0) Ryd( 5g) 0.00004 0.00000 1795 S 40 g(c1) Ryd( 5g) 0.00001 0.00000 1796 S 40 g(s1) Ryd( 5g) 0.00005 0.00000 1797 S 40 g(c2) Ryd( 5g) 0.00004 0.00000 1798 S 40 g(s2) Ryd( 5g) 0.00003 0.00000 1799 S 40 g(c3) Ryd( 5g) 0.00009 0.00000 1800 S 40 g(s3) Ryd( 5g) 0.00004 0.00000 1801 S 40 g(c4) Ryd( 5g) 0.00003 0.00000 1802 S 40 g(s4) Ryd( 5g) 0.00004 0.00000 [28 electrons found in the effective core potential] 1 low occupancy (<1.9990e) core orbital found on Mo 1 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- Mo 1 0.85276 35.99767 5.05598 0.09358 41.14724 0.00000 S 2 -0.28566 9.99998 6.22902 0.05665 16.28566 0.00000 S 3 -0.28828 9.99998 6.23135 0.05695 16.28828 0.00000 S 4 -0.06336 9.99998 5.99540 0.06798 16.06336 0.00000 S 5 -0.06323 9.99998 5.99564 0.06761 16.06323 0.00000 N 6 -0.54593 1.99998 5.51611 0.02984 7.54593 0.00000 N 7 -0.54529 1.99998 5.51526 0.03005 7.54529 0.00000 O 8 -0.60847 1.99999 6.57412 0.03436 8.60847 0.00000 N 9 -0.56319 1.99998 5.53728 0.02593 7.56319 0.00000 C 10 -0.19821 1.99997 4.18112 0.01711 6.19821 0.00000 H 11 0.23764 0.00000 0.75884 0.00353 0.76236 0.00000 H 12 0.19405 0.00000 0.80325 0.00270 0.80595 0.00000 C 13 -0.19999 1.99997 4.18365 0.01637 6.19999 0.00000 H 14 0.19187 0.00000 0.80562 0.00251 0.80813 0.00000 H 15 0.21951 0.00000 0.77793 0.00257 0.78049 0.00000 C 16 -0.36729 1.99997 4.35224 0.01507 6.36729 0.00000 H 17 0.22192 0.00000 0.77513 0.00295 0.77808 0.00000 H 18 0.22910 0.00000 0.76780 0.00310 0.77090 0.00000 H 19 0.18009 0.00000 0.81756 0.00235 0.81991 0.00000 C 20 -0.37319 1.99997 4.35838 0.01483 6.37319 0.00000 H 21 0.21996 0.00000 0.77726 0.00278 0.78004 0.00000 H 22 0.23582 0.00000 0.75999 0.00420 0.76418 0.00000 H 23 0.17735 0.00000 0.82014 0.00251 0.82265 0.00000 C 24 -0.20344 1.99997 4.18401 0.01946 6.20344 0.00000 H 25 0.23370 0.00000 0.76257 0.00372 0.76630 0.00000 H 26 0.19759 0.00000 0.79975 0.00267 0.80241 0.00000 C 27 -0.20790 1.99997 4.19090 0.01703 6.20790 0.00000 H 28 0.19713 0.00000 0.80034 0.00253 0.80287 0.00000 H 29 0.22092 0.00000 0.77656 0.00252 0.77908 0.00000 C 30 -0.20224 1.99997 4.18505 0.01722 6.20224 0.00000 H 31 0.24026 0.00000 0.75624 0.00350 0.75974 0.00000 H 32 0.19274 0.00000 0.80446 0.00280 0.80726 0.00000 C 33 -0.19820 1.99997 4.18210 0.01613 6.19820 0.00000 H 34 0.19345 0.00000 0.80401 0.00253 0.80655 0.00000 H 35 0.22087 0.00000 0.77674 0.00238 0.77913 0.00000 C 36 -0.36829 1.99997 4.35341 0.01491 6.36829 0.00000 H 37 0.17914 0.00000 0.81848 0.00238 0.82086 0.00000 H 38 0.22073 0.00000 0.77674 0.00253 0.77927 0.00000 H 39 0.23081 0.00000 0.76538 0.00381 0.76919 0.00000 S 40 -0.00526 9.99998 5.92804 0.07724 16.00526 0.00000 =============================================================================== * Total * 0.00000 111.99726 113.25384 0.74889 226.00000 0.00000 Natural Population --------------------------------------------------------- Effective Core 28.00000 Core 83.99726 ( 99.9967% of 84) Valence 113.25384 ( 99.3455% of 114) Natural Minimal Basis 225.25111 ( 99.6686% of 226) Natural Rydberg Basis 0.74889 ( 0.3314% of 226) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mo 1 [core]5s( 0.29)4d( 4.76)4f( 0.01)5d( 0.05)6p( 0.01)5f( 0.01) S 2 [core]3s( 1.77)3p( 4.46)4s( 0.01)3d( 0.03)4p( 0.01) S 3 [core]3s( 1.77)3p( 4.46)4s( 0.01)3d( 0.03)4p( 0.01) S 4 [core]3s( 1.79)3p( 4.21)3d( 0.05)4p( 0.01) S 5 [core]3s( 1.79)3p( 4.21)3d( 0.05)4p( 0.01) N 6 [core]2s( 1.33)2p( 4.19)3p( 0.02) N 7 [core]2s( 1.33)2p( 4.19)3p( 0.02) O 8 [core]2s( 1.83)2p( 4.74)3p( 0.01)3d( 0.02) N 9 [core]2s( 1.33)2p( 4.21)3p( 0.01)3d( 0.01) C 10 [core]2s( 1.05)2p( 3.14)4p( 0.01) H 11 1s( 0.76) H 12 1s( 0.80) C 13 [core]2s( 1.04)2p( 3.14)3p( 0.01) H 14 1s( 0.81) H 15 1s( 0.78) C 16 [core]2s( 1.11)2p( 3.24)3p( 0.01) H 17 1s( 0.78) H 18 1s( 0.77) H 19 1s( 0.82) C 20 [core]2s( 1.11)2p( 3.25)3p( 0.01) H 21 1s( 0.78) H 22 1s( 0.76) H 23 1s( 0.82) C 24 [core]2s( 1.05)2p( 3.13)4p( 0.01) H 25 1s( 0.76) H 26 1s( 0.80) C 27 [core]2s( 1.05)2p( 3.15)3p( 0.01) H 28 1s( 0.80) H 29 1s( 0.78) C 30 [core]2s( 1.05)2p( 3.14)4p( 0.01) H 31 1s( 0.76) H 32 1s( 0.80) C 33 [core]2s( 1.04)2p( 3.14)3p( 0.01) H 34 1s( 0.80) H 35 1s( 0.78) C 36 [core]2s( 1.11)2p( 3.25)3p( 0.01) H 37 1s( 0.82) H 38 1s( 0.78) H 39 1s( 0.77) S 40 [core]3s( 1.79)3p( 4.14)4s( 0.01)3d( 0.06)4p( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0000 0.9504 0.9466 0.1010 0.1002 0.2427 0.2408 1.7694 0.1904 2. S 0.9504 0.0000 0.0305 0.9417 0.0157 0.0124 0.0587 0.1413 0.0070 3. S 0.9466 0.0305 0.0000 0.0159 0.9407 0.0589 0.0134 0.1402 0.0070 4. S 0.1010 0.9417 0.0159 0.0000 0.1145 0.0038 0.0044 0.0123 0.0016 5. S 0.1002 0.0157 0.9407 0.1145 0.0000 0.0047 0.0045 0.0124 0.0011 6. N 0.2427 0.0124 0.0589 0.0038 0.0047 0.0000 0.0068 0.0190 0.0046 7. N 0.2408 0.0587 0.0134 0.0044 0.0045 0.0068 0.0000 0.0192 0.0047 8. O 1.7694 0.1413 0.1402 0.0123 0.0124 0.0190 0.0192 0.0000 0.0526 9. N 0.1904 0.0070 0.0070 0.0016 0.0011 0.0046 0.0047 0.0526 0.0000 10. C 0.0080 0.0059 0.0017 0.0015 0.0004 0.9389 0.0004 0.0039 0.0122 11. H 0.0035 0.0072 0.0004 0.0002 0.0003 0.0043 0.0001 0.0006 0.0009 12. H 0.0062 0.0017 0.0023 0.0003 0.0003 0.0144 0.0001 0.0006 0.0113 13. C 0.0042 0.0006 0.0025 0.0002 0.0007 0.0098 0.0008 0.0018 0.9404 14. H 0.0012 0.0002 0.0001 0.0001 0.0000 0.0012 0.0001 0.0004 0.0038 15. H 0.0027 0.0001 0.0001 0.0000 0.0000 0.0094 0.0001 0.0014 0.0098 16. C 0.0124 0.0031 0.0043 0.0005 0.0022 0.0012 0.9356 0.0025 0.0013 17. H 0.0024 0.0002 0.0045 0.0002 0.0003 0.0001 0.0038 0.0002 0.0001 18. H 0.0021 0.0022 0.0006 0.0004 0.0003 0.0001 0.0038 0.0010 0.0000 19. H 0.0061 0.0024 0.0016 0.0005 0.0003 0.0001 0.0130 0.0015 0.0001 20. C 0.0118 0.0042 0.0042 0.0021 0.0018 0.0009 0.0011 0.0042 0.9323 21. H 0.0011 0.0029 0.0001 0.0007 0.0002 0.0001 0.0001 0.0005 0.0035 22. H 0.0021 0.0008 0.0021 0.0013 0.0041 0.0001 0.0002 0.0021 0.0040 23. H 0.0040 0.0040 0.0015 0.0001 0.0001 0.0002 0.0002 0.0016 0.0147 24. C 0.0146 0.0031 0.0021 0.0015 0.0009 0.0108 0.9398 0.0040 0.0006 25. H 0.0028 0.0014 0.0005 0.0004 0.0002 0.0010 0.0038 0.0024 0.0003 26. H 0.0064 0.0018 0.0004 0.0001 0.0001 0.0123 0.0149 0.0022 0.0001 27. C 0.0127 0.0019 0.0022 0.0009 0.0011 0.9310 0.0092 0.0010 0.0010 28. H 0.0017 0.0001 0.0005 0.0000 0.0000 0.0037 0.0013 0.0002 0.0002 29. H 0.0030 0.0002 0.0012 0.0001 0.0000 0.0081 0.0101 0.0003 0.0001 30. C 0.0080 0.0029 0.0066 0.0006 0.0010 0.0005 0.0114 0.0029 0.9445 31. H 0.0035 0.0004 0.0068 0.0004 0.0002 0.0001 0.0010 0.0012 0.0041 32. H 0.0045 0.0001 0.0022 0.0001 0.0002 0.0001 0.0116 0.0020 0.0179 33. C 0.0052 0.0015 0.0007 0.0003 0.0002 0.0008 0.9326 0.0031 0.0100 34. H 0.0016 0.0005 0.0002 0.0001 0.0001 0.0002 0.0039 0.0002 0.0012 35. H 0.0029 0.0012 0.0002 0.0001 0.0001 0.0002 0.0072 0.0002 0.0095 36. C 0.0118 0.0043 0.0044 0.0027 0.0008 0.9357 0.0010 0.0021 0.0016 37. H 0.0060 0.0010 0.0025 0.0001 0.0005 0.0133 0.0001 0.0023 0.0001 38. H 0.0011 0.0001 0.0013 0.0001 0.0002 0.0040 0.0001 0.0016 0.0002 39. H 0.0039 0.0055 0.0005 0.0010 0.0003 0.0037 0.0001 0.0012 0.0001 40. S 0.0416 0.0787 0.0801 1.0357 1.0380 0.0025 0.0025 0.0049 0.0005 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0080 0.0035 0.0062 0.0042 0.0012 0.0027 0.0124 0.0024 0.0021 2. S 0.0059 0.0072 0.0017 0.0006 0.0002 0.0001 0.0031 0.0002 0.0022 3. S 0.0017 0.0004 0.0023 0.0025 0.0001 0.0001 0.0043 0.0045 0.0006 4. S 0.0015 0.0002 0.0003 0.0002 0.0001 0.0000 0.0005 0.0002 0.0004 5. S 0.0004 0.0003 0.0003 0.0007 0.0000 0.0000 0.0022 0.0003 0.0003 6. N 0.9389 0.0043 0.0144 0.0098 0.0012 0.0094 0.0012 0.0001 0.0001 7. N 0.0004 0.0001 0.0001 0.0008 0.0001 0.0001 0.9356 0.0038 0.0038 8. O 0.0039 0.0006 0.0006 0.0018 0.0004 0.0014 0.0025 0.0002 0.0010 9. N 0.0122 0.0009 0.0113 0.9404 0.0038 0.0098 0.0013 0.0001 0.0000 10. C 0.0000 0.9009 0.9178 1.0212 0.0028 0.0030 0.0001 0.0000 0.0000 11. H 0.9009 0.0000 0.0005 0.0022 0.0106 0.0024 0.0000 0.0000 0.0000 12. H 0.9178 0.0005 0.0000 0.0027 0.0019 0.0001 0.0000 0.0000 0.0000 13. C 1.0212 0.0022 0.0027 0.0000 0.9283 0.9170 0.0001 0.0000 0.0001 14. H 0.0028 0.0106 0.0019 0.9283 0.0000 0.0006 0.0001 0.0000 0.0000 15. H 0.0030 0.0024 0.0001 0.9170 0.0006 0.0000 0.0000 0.0000 0.0000 16. C 0.0001 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.9301 0.9274 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9301 0.0000 0.0008 18. H 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.9274 0.0008 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9394 0.0004 0.0005 20. C 0.0015 0.0002 0.0002 0.0080 0.0053 0.0026 0.0002 0.0000 0.0000 21. H 0.0002 0.0002 0.0001 0.0011 0.0003 0.0001 0.0000 0.0000 0.0000 22. H 0.0003 0.0001 0.0001 0.0080 0.0008 0.0007 0.0000 0.0000 0.0000 23. H 0.0002 0.0000 0.0000 0.0007 0.0001 0.0006 0.0001 0.0000 0.0000 24. C 0.0047 0.0007 0.0002 0.0003 0.0002 0.0000 0.0085 0.0072 0.0008 25. H 0.0002 0.0000 0.0000 0.0002 0.0000 0.0001 0.0011 0.0004 0.0002 26. H 0.0007 0.0003 0.0000 0.0001 0.0000 0.0000 0.0005 0.0000 0.0002 27. C 0.0075 0.0082 0.0010 0.0024 0.0005 0.0007 0.0083 0.0012 0.0003 28. H 0.0020 0.0010 0.0001 0.0011 0.0017 0.0000 0.0003 0.0000 0.0000 29. H 0.0012 0.0001 0.0003 0.0004 0.0000 0.0000 0.0007 0.0003 0.0000 30. C 0.0051 0.0002 0.0006 0.0075 0.0021 0.0013 0.0018 0.0002 0.0003 31. H 0.0007 0.0000 0.0003 0.0087 0.0009 0.0001 0.0002 0.0002 0.0000 32. H 0.0002 0.0000 0.0000 0.0012 0.0001 0.0004 0.0002 0.0001 0.0002 33. C 0.0003 0.0002 0.0001 0.0020 0.0009 0.0004 0.0079 0.0010 0.0082 34. H 0.0002 0.0000 0.0000 0.0005 0.0015 0.0000 0.0045 0.0002 0.0008 35. H 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0027 0.0000 0.0007 36. C 0.0084 0.0009 0.0005 0.0084 0.0003 0.0006 0.0002 0.0000 0.0000 37. H 0.0009 0.0004 0.0012 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 38. H 0.0076 0.0004 0.0000 0.0012 0.0000 0.0004 0.0000 0.0000 0.0000 39. H 0.0007 0.0004 0.0003 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 40. S 0.0012 0.0006 0.0001 0.0001 0.0000 0.0000 0.0008 0.0003 0.0000 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0061 0.0118 0.0011 0.0021 0.0040 0.0146 0.0028 0.0064 0.0127 2. S 0.0024 0.0042 0.0029 0.0008 0.0040 0.0031 0.0014 0.0018 0.0019 3. S 0.0016 0.0042 0.0001 0.0021 0.0015 0.0021 0.0005 0.0004 0.0022 4. S 0.0005 0.0021 0.0007 0.0013 0.0001 0.0015 0.0004 0.0001 0.0009 5. S 0.0003 0.0018 0.0002 0.0041 0.0001 0.0009 0.0002 0.0001 0.0011 6. N 0.0001 0.0009 0.0001 0.0001 0.0002 0.0108 0.0010 0.0123 0.9310 7. N 0.0130 0.0011 0.0001 0.0002 0.0002 0.9398 0.0038 0.0149 0.0092 8. O 0.0015 0.0042 0.0005 0.0021 0.0016 0.0040 0.0024 0.0022 0.0010 9. N 0.0001 0.9323 0.0035 0.0040 0.0147 0.0006 0.0003 0.0001 0.0010 10. C 0.0000 0.0015 0.0002 0.0003 0.0002 0.0047 0.0002 0.0007 0.0075 11. H 0.0000 0.0002 0.0002 0.0001 0.0000 0.0007 0.0000 0.0003 0.0082 12. H 0.0000 0.0002 0.0001 0.0001 0.0000 0.0002 0.0000 0.0000 0.0010 13. C 0.0000 0.0080 0.0011 0.0080 0.0007 0.0003 0.0002 0.0001 0.0024 14. H 0.0000 0.0053 0.0003 0.0008 0.0001 0.0002 0.0000 0.0000 0.0005 15. H 0.0000 0.0026 0.0001 0.0007 0.0006 0.0000 0.0001 0.0000 0.0007 16. C 0.9394 0.0002 0.0000 0.0000 0.0001 0.0085 0.0011 0.0005 0.0083 17. H 0.0004 0.0000 0.0000 0.0000 0.0000 0.0072 0.0004 0.0000 0.0012 18. H 0.0005 0.0000 0.0000 0.0000 0.0000 0.0008 0.0002 0.0002 0.0003 19. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0009 0.0003 0.0012 0.0002 20. C 0.0001 0.0000 0.9327 0.9200 0.9395 0.0002 0.0000 0.0000 0.0002 21. H 0.0000 0.9327 0.0000 0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 22. H 0.0000 0.9200 0.0008 0.0000 0.0004 0.0000 0.0000 0.0000 0.0001 23. H 0.0000 0.9395 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 24. C 0.0009 0.0002 0.0000 0.0000 0.0000 0.0000 0.9068 0.9146 1.0267 25. H 0.0003 0.0000 0.0000 0.0000 0.0000 0.9068 0.0000 0.0005 0.0024 26. H 0.0012 0.0000 0.0000 0.0000 0.0000 0.9146 0.0005 0.0000 0.0033 27. C 0.0002 0.0002 0.0000 0.0001 0.0001 1.0267 0.0024 0.0033 0.0000 28. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0029 0.0112 0.0018 0.9254 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 0.0024 0.0002 0.9159 30. C 0.0001 0.0083 0.0074 0.0006 0.0011 0.0046 0.0007 0.0001 0.0003 31. H 0.0000 0.0011 0.0005 0.0002 0.0003 0.0002 0.0000 0.0000 0.0002 32. H 0.0000 0.0004 0.0000 0.0002 0.0013 0.0006 0.0003 0.0000 0.0001 33. C 0.0008 0.0087 0.0012 0.0002 0.0002 0.0073 0.0086 0.0011 0.0021 34. H 0.0001 0.0003 0.0000 0.0000 0.0000 0.0021 0.0010 0.0001 0.0009 35. H 0.0005 0.0007 0.0003 0.0000 0.0000 0.0015 0.0001 0.0003 0.0004 36. C 0.0001 0.0002 0.0000 0.0000 0.0001 0.0017 0.0003 0.0003 0.0077 37. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0008 38. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 0.0001 0.0009 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 0.0001 0.0077 40. S 0.0000 0.0005 0.0003 0.0008 0.0000 0.0002 0.0000 0.0001 0.0002 Atom 28 29 30 31 32 33 34 35 36 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0017 0.0030 0.0080 0.0035 0.0045 0.0052 0.0016 0.0029 0.0118 2. S 0.0001 0.0002 0.0029 0.0004 0.0001 0.0015 0.0005 0.0012 0.0043 3. S 0.0005 0.0012 0.0066 0.0068 0.0022 0.0007 0.0002 0.0002 0.0044 4. S 0.0000 0.0001 0.0006 0.0004 0.0001 0.0003 0.0001 0.0001 0.0027 5. S 0.0000 0.0000 0.0010 0.0002 0.0002 0.0002 0.0001 0.0001 0.0008 6. N 0.0037 0.0081 0.0005 0.0001 0.0001 0.0008 0.0002 0.0002 0.9357 7. N 0.0013 0.0101 0.0114 0.0010 0.0116 0.9326 0.0039 0.0072 0.0010 8. O 0.0002 0.0003 0.0029 0.0012 0.0020 0.0031 0.0002 0.0002 0.0021 9. N 0.0002 0.0001 0.9445 0.0041 0.0179 0.0100 0.0012 0.0095 0.0016 10. C 0.0020 0.0012 0.0051 0.0007 0.0002 0.0003 0.0002 0.0000 0.0084 11. H 0.0010 0.0001 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0009 12. H 0.0001 0.0003 0.0006 0.0003 0.0000 0.0001 0.0000 0.0000 0.0005 13. C 0.0011 0.0004 0.0075 0.0087 0.0012 0.0020 0.0005 0.0006 0.0084 14. H 0.0017 0.0000 0.0021 0.0009 0.0001 0.0009 0.0015 0.0000 0.0003 15. H 0.0000 0.0000 0.0013 0.0001 0.0004 0.0004 0.0000 0.0000 0.0006 16. C 0.0003 0.0007 0.0018 0.0002 0.0002 0.0079 0.0045 0.0027 0.0002 17. H 0.0000 0.0003 0.0002 0.0002 0.0001 0.0010 0.0002 0.0000 0.0000 18. H 0.0000 0.0000 0.0003 0.0000 0.0002 0.0082 0.0008 0.0007 0.0000 19. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0008 0.0001 0.0005 0.0001 20. C 0.0001 0.0000 0.0083 0.0011 0.0004 0.0087 0.0003 0.0007 0.0002 21. H 0.0000 0.0000 0.0074 0.0005 0.0000 0.0012 0.0000 0.0003 0.0000 22. H 0.0000 0.0000 0.0006 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0011 0.0003 0.0013 0.0002 0.0000 0.0000 0.0001 24. C 0.0029 0.0032 0.0046 0.0002 0.0006 0.0073 0.0021 0.0015 0.0017 25. H 0.0112 0.0024 0.0007 0.0000 0.0003 0.0086 0.0010 0.0001 0.0003 26. H 0.0018 0.0002 0.0001 0.0000 0.0000 0.0011 0.0001 0.0003 0.0003 27. C 0.9254 0.9159 0.0003 0.0002 0.0001 0.0021 0.0009 0.0004 0.0077 28. H 0.0000 0.0007 0.0002 0.0000 0.0000 0.0005 0.0016 0.0000 0.0046 29. H 0.0007 0.0000 0.0000 0.0001 0.0000 0.0007 0.0000 0.0000 0.0027 30. C 0.0002 0.0000 0.0000 0.8987 0.9164 1.0226 0.0030 0.0029 0.0002 31. H 0.0000 0.0001 0.8987 0.0000 0.0005 0.0020 0.0109 0.0025 0.0000 32. H 0.0000 0.0000 0.9164 0.0005 0.0000 0.0031 0.0019 0.0001 0.0001 33. C 0.0005 0.0007 1.0226 0.0020 0.0031 0.0000 0.9272 0.9179 0.0002 34. H 0.0016 0.0000 0.0030 0.0109 0.0019 0.9272 0.0000 0.0006 0.0001 35. H 0.0000 0.0000 0.0029 0.0025 0.0001 0.9179 0.0006 0.0000 0.0000 36. C 0.0046 0.0027 0.0002 0.0000 0.0001 0.0002 0.0001 0.0000 0.0000 37. H 0.0001 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9391 38. H 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9326 39. H 0.0008 0.0007 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.9224 40. S 0.0000 0.0001 0.0008 0.0004 0.0001 0.0001 0.0000 0.0000 0.0005 Atom 37 38 39 40 ---- ------ ------ ------ ------ 1. Mo 0.0060 0.0011 0.0039 0.0416 2. S 0.0010 0.0001 0.0055 0.0787 3. S 0.0025 0.0013 0.0005 0.0801 4. S 0.0001 0.0001 0.0010 1.0357 5. S 0.0005 0.0002 0.0003 1.0380 6. N 0.0133 0.0040 0.0037 0.0025 7. N 0.0001 0.0001 0.0001 0.0025 8. O 0.0023 0.0016 0.0012 0.0049 9. N 0.0001 0.0002 0.0001 0.0005 10. C 0.0009 0.0076 0.0007 0.0012 11. H 0.0004 0.0004 0.0004 0.0006 12. H 0.0012 0.0000 0.0003 0.0001 13. C 0.0001 0.0012 0.0003 0.0001 14. H 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0004 0.0000 0.0000 16. C 0.0001 0.0000 0.0001 0.0008 17. H 0.0000 0.0000 0.0000 0.0003 18. H 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 20. C 0.0001 0.0000 0.0000 0.0005 21. H 0.0000 0.0000 0.0000 0.0003 22. H 0.0000 0.0000 0.0000 0.0008 23. H 0.0000 0.0000 0.0000 0.0000 24. C 0.0002 0.0003 0.0003 0.0002 25. H 0.0000 0.0002 0.0001 0.0000 26. H 0.0000 0.0001 0.0001 0.0001 27. C 0.0008 0.0009 0.0077 0.0002 28. H 0.0001 0.0003 0.0008 0.0000 29. H 0.0007 0.0001 0.0007 0.0001 30. C 0.0000 0.0000 0.0000 0.0008 31. H 0.0000 0.0000 0.0000 0.0004 32. H 0.0000 0.0000 0.0000 0.0001 33. C 0.0000 0.0000 0.0001 0.0001 34. H 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 36. C 0.9391 0.9326 0.9224 0.0005 37. H 0.0000 0.0004 0.0004 0.0000 38. H 0.0004 0.0000 0.0008 0.0000 39. H 0.0004 0.0008 0.0000 0.0002 40. S 0.0000 0.0000 0.0002 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Mo 4.7408 2. S 2.2978 3. S 2.2915 4. S 2.2474 5. S 2.2487 6. N 3.2616 7. N 3.2628 8. O 2.2207 9. N 3.1953 10. C 3.8625 11. H 0.9481 12. H 0.9654 13. C 3.8854 14. H 0.9663 15. H 0.9547 16. C 3.7984 17. H 0.9544 18. H 0.9514 19. H 0.9703 20. C 3.7939 21. H 0.9550 22. H 0.9500 23. H 0.9715 24. C 3.8744 25. H 0.9502 26. H 0.9640 27. C 3.8867 28. H 0.9642 29. H 0.9539 30. C 3.8657 31. H 0.9468 32. H 0.9661 33. C 3.8798 34. H 0.9657 35. H 0.9538 36. C 3.7969 37. H 0.9707 38. H 0.9542 39. H 0.9518 40. S 2.2921 NBI: Natural Binding Index (NCU strength parameters) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0000 0.9749 0.9730 0.3178 0.3165 0.4927 0.4908 1.3302 0.4364 2. S 0.9749 0.0000 0.1745 0.9704 0.1253 0.1114 0.2422 0.3759 0.0838 3. S 0.9730 0.1745 0.0000 0.1260 0.9699 0.2427 0.1160 0.3745 0.0837 4. S 0.3178 0.9704 0.1260 0.0000 0.3383 0.0620 0.0662 0.1110 0.0399 5. S 0.3165 0.1253 0.9699 0.3383 0.0000 0.0682 0.0674 0.1113 0.0333 6. N 0.4927 0.1114 0.2427 0.0620 0.0682 0.0000 0.0824 0.1379 0.0680 7. N 0.4908 0.2422 0.1160 0.0662 0.0674 0.0824 0.0000 0.1384 0.0685 8. O 1.3302 0.3759 0.3745 0.1110 0.1113 0.1379 0.1384 0.0000 0.2293 9. N 0.4364 0.0838 0.0837 0.0399 0.0333 0.0680 0.0685 0.2293 0.0000 10. C 0.0897 0.0766 0.0413 0.0392 0.0188 0.9690 0.0205 0.0625 0.1105 11. H 0.0592 0.0847 0.0189 0.0134 0.0183 0.0654 0.0107 0.0250 0.0299 12. H 0.0785 0.0416 0.0478 0.0165 0.0180 0.1201 0.0111 0.0249 0.1063 13. C 0.0647 0.0250 0.0504 0.0155 0.0264 0.0992 0.0282 0.0430 0.9698 14. H 0.0342 0.0134 0.0076 0.0110 0.0068 0.0343 0.0117 0.0200 0.0613 15. H 0.0515 0.0111 0.0072 0.0058 0.0031 0.0969 0.0089 0.0374 0.0990 16. C 0.1112 0.0553 0.0656 0.0218 0.0465 0.0341 0.9673 0.0496 0.0365 17. H 0.0491 0.0137 0.0669 0.0144 0.0186 0.0090 0.0620 0.0133 0.0084 18. H 0.0462 0.0464 0.0246 0.0195 0.0176 0.0097 0.0620 0.0324 0.0069 19. H 0.0782 0.0493 0.0399 0.0223 0.0158 0.0104 0.1141 0.0392 0.0105 20. C 0.1086 0.0646 0.0648 0.0455 0.0423 0.0301 0.0329 0.0645 0.9656 21. H 0.0335 0.0538 0.0103 0.0271 0.0123 0.0086 0.0103 0.0233 0.0587 22. H 0.0462 0.0276 0.0459 0.0354 0.0640 0.0077 0.0124 0.0454 0.0635 23. H 0.0629 0.0634 0.0386 0.0085 0.0078 0.0139 0.0146 0.0399 0.1211 24. C 0.1210 0.0553 0.0459 0.0383 0.0306 0.1041 0.9695 0.0629 0.0246 25. H 0.0529 0.0379 0.0220 0.0209 0.0150 0.0318 0.0614 0.0486 0.0163 26. H 0.0802 0.0424 0.0207 0.0071 0.0102 0.1110 0.1220 0.0470 0.0084 27. C 0.1125 0.0432 0.0469 0.0302 0.0334 0.9649 0.0958 0.0324 0.0312 28. H 0.0411 0.0097 0.0220 0.0054 0.0050 0.0605 0.0362 0.0148 0.0124 29. H 0.0551 0.0149 0.0339 0.0107 0.0064 0.0902 0.1007 0.0184 0.0095 30. C 0.0896 0.0538 0.0812 0.0243 0.0323 0.0220 0.1070 0.0537 0.9718 31. H 0.0594 0.0205 0.0827 0.0206 0.0156 0.0115 0.0322 0.0342 0.0638 32. H 0.0668 0.0109 0.0467 0.0100 0.0155 0.0112 0.1077 0.0443 0.1337 33. C 0.0724 0.0391 0.0265 0.0167 0.0125 0.0275 0.9657 0.0557 0.1000 34. H 0.0406 0.0230 0.0143 0.0077 0.0107 0.0126 0.0625 0.0158 0.0345 35. H 0.0543 0.0344 0.0140 0.0088 0.0082 0.0127 0.0846 0.0157 0.0973 36. C 0.1087 0.0656 0.0663 0.0520 0.0291 0.9673 0.0320 0.0461 0.0395 37. H 0.0774 0.0320 0.0500 0.0101 0.0219 0.1152 0.0108 0.0484 0.0117 38. H 0.0328 0.0122 0.0363 0.0104 0.0147 0.0632 0.0084 0.0405 0.0133 39. H 0.0622 0.0740 0.0214 0.0314 0.0158 0.0611 0.0085 0.0343 0.0109 40. S 0.2039 0.2805 0.2830 1.0177 1.0188 0.0496 0.0501 0.0697 0.0228 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0897 0.0592 0.0785 0.0647 0.0342 0.0515 0.1112 0.0491 0.0462 2. S 0.0766 0.0847 0.0416 0.0250 0.0134 0.0111 0.0553 0.0137 0.0464 3. S 0.0413 0.0189 0.0478 0.0504 0.0076 0.0072 0.0656 0.0669 0.0246 4. S 0.0392 0.0134 0.0165 0.0155 0.0110 0.0058 0.0218 0.0144 0.0195 5. S 0.0188 0.0183 0.0180 0.0264 0.0068 0.0031 0.0465 0.0186 0.0176 6. N 0.9690 0.0654 0.1201 0.0992 0.0343 0.0969 0.0341 0.0090 0.0097 7. N 0.0205 0.0107 0.0111 0.0282 0.0117 0.0089 0.9673 0.0620 0.0620 8. O 0.0625 0.0250 0.0249 0.0430 0.0200 0.0374 0.0496 0.0133 0.0324 9. N 0.1105 0.0299 0.1063 0.9698 0.0613 0.0990 0.0365 0.0084 0.0069 10. C 0.0000 0.9492 0.9580 1.0105 0.0528 0.0544 0.0122 0.0049 0.0049 11. H 0.9492 0.0000 0.0220 0.0468 0.1030 0.0487 0.0055 0.0044 0.0048 12. H 0.9580 0.0220 0.0000 0.0519 0.0434 0.0106 0.0065 0.0012 0.0032 13. C 1.0105 0.0468 0.0519 0.0000 0.9635 0.9576 0.0122 0.0042 0.0080 14. H 0.0528 0.1030 0.0434 0.9635 0.0000 0.0252 0.0093 0.0015 0.0036 15. H 0.0544 0.0487 0.0106 0.9576 0.0252 0.0000 0.0056 0.0019 0.0010 16. C 0.0122 0.0055 0.0065 0.0122 0.0093 0.0056 0.0000 0.9644 0.9630 17. H 0.0049 0.0044 0.0012 0.0042 0.0015 0.0019 0.9644 0.0000 0.0284 18. H 0.0049 0.0048 0.0032 0.0080 0.0036 0.0010 0.9630 0.0284 0.0000 19. H 0.0050 0.0022 0.0012 0.0065 0.0014 0.0014 0.9692 0.0201 0.0216 20. C 0.0392 0.0146 0.0152 0.0893 0.0729 0.0512 0.0150 0.0029 0.0059 21. H 0.0152 0.0146 0.0096 0.0328 0.0177 0.0079 0.0041 0.0010 0.0050 22. H 0.0159 0.0078 0.0106 0.0893 0.0289 0.0255 0.0039 0.0016 0.0013 23. H 0.0125 0.0039 0.0051 0.0262 0.0078 0.0248 0.0099 0.0023 0.0022 24. C 0.0689 0.0257 0.0129 0.0169 0.0141 0.0060 0.0919 0.0851 0.0274 25. H 0.0136 0.0031 0.0033 0.0130 0.0064 0.0082 0.0332 0.0193 0.0157 26. H 0.0256 0.0184 0.0051 0.0076 0.0025 0.0067 0.0218 0.0051 0.0158 27. C 0.0865 0.0904 0.0313 0.0485 0.0225 0.0266 0.0913 0.0348 0.0170 28. H 0.0449 0.0309 0.0099 0.0326 0.0412 0.0055 0.0175 0.0051 0.0063 29. H 0.0352 0.0119 0.0173 0.0206 0.0035 0.0018 0.0267 0.0184 0.0033 30. C 0.0714 0.0135 0.0247 0.0864 0.0453 0.0354 0.0430 0.0151 0.0173 31. H 0.0262 0.0065 0.0170 0.0931 0.0299 0.0111 0.0134 0.0140 0.0061 32. H 0.0125 0.0028 0.0051 0.0341 0.0110 0.0199 0.0151 0.0095 0.0129 33. C 0.0170 0.0132 0.0072 0.0444 0.0301 0.0204 0.0886 0.0310 0.0908 34. H 0.0150 0.0059 0.0028 0.0214 0.0385 0.0029 0.0669 0.0142 0.0276 35. H 0.0063 0.0070 0.0056 0.0251 0.0053 0.0018 0.0516 0.0067 0.0270 36. C 0.0918 0.0295 0.0220 0.0919 0.0169 0.0245 0.0153 0.0051 0.0042 37. H 0.0292 0.0197 0.0353 0.0105 0.0026 0.0014 0.0077 0.0016 0.0015 38. H 0.0872 0.0196 0.0045 0.0342 0.0046 0.0192 0.0033 0.0011 0.0020 39. H 0.0258 0.0200 0.0175 0.0175 0.0060 0.0027 0.0077 0.0064 0.0035 40. S 0.0343 0.0248 0.0074 0.0108 0.0062 0.0031 0.0274 0.0167 0.0066 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0782 0.1086 0.0335 0.0462 0.0629 0.1210 0.0529 0.0802 0.1125 2. S 0.0493 0.0646 0.0538 0.0276 0.0634 0.0553 0.0379 0.0424 0.0432 3. S 0.0399 0.0648 0.0103 0.0459 0.0386 0.0459 0.0220 0.0207 0.0469 4. S 0.0223 0.0455 0.0271 0.0354 0.0085 0.0383 0.0209 0.0071 0.0302 5. S 0.0158 0.0423 0.0123 0.0640 0.0078 0.0306 0.0150 0.0102 0.0334 6. N 0.0104 0.0301 0.0086 0.0077 0.0139 0.1041 0.0318 0.1110 0.9649 7. N 0.1141 0.0329 0.0103 0.0124 0.0146 0.9695 0.0614 0.1220 0.0958 8. O 0.0392 0.0645 0.0233 0.0454 0.0399 0.0629 0.0486 0.0470 0.0324 9. N 0.0105 0.9656 0.0587 0.0635 0.1211 0.0246 0.0163 0.0084 0.0312 10. C 0.0050 0.0392 0.0152 0.0159 0.0125 0.0689 0.0136 0.0256 0.0865 11. H 0.0022 0.0146 0.0146 0.0078 0.0039 0.0257 0.0031 0.0184 0.0904 12. H 0.0012 0.0152 0.0096 0.0106 0.0051 0.0129 0.0033 0.0051 0.0313 13. C 0.0065 0.0893 0.0328 0.0893 0.0262 0.0169 0.0130 0.0076 0.0485 14. H 0.0014 0.0729 0.0177 0.0289 0.0078 0.0141 0.0064 0.0025 0.0225 15. H 0.0014 0.0512 0.0079 0.0255 0.0248 0.0060 0.0082 0.0067 0.0266 16. C 0.9692 0.0150 0.0041 0.0039 0.0099 0.0919 0.0332 0.0218 0.0913 17. H 0.0201 0.0029 0.0010 0.0016 0.0023 0.0851 0.0193 0.0051 0.0348 18. H 0.0216 0.0059 0.0050 0.0013 0.0022 0.0274 0.0157 0.0158 0.0170 19. H 0.0000 0.0079 0.0016 0.0040 0.0062 0.0306 0.0170 0.0345 0.0152 20. C 0.0079 0.0000 0.9658 0.9592 0.9693 0.0127 0.0069 0.0066 0.0133 21. H 0.0016 0.9658 0.0000 0.0276 0.0201 0.0052 0.0021 0.0024 0.0052 22. H 0.0040 0.9592 0.0276 0.0000 0.0206 0.0047 0.0028 0.0019 0.0091 23. H 0.0062 0.9693 0.0201 0.0206 0.0000 0.0061 0.0020 0.0038 0.0077 24. C 0.0306 0.0127 0.0052 0.0047 0.0061 0.0000 0.9523 0.9563 1.0133 25. H 0.0170 0.0069 0.0021 0.0028 0.0020 0.9523 0.0000 0.0234 0.0494 26. H 0.0345 0.0066 0.0024 0.0019 0.0038 0.9563 0.0234 0.0000 0.0571 27. C 0.0152 0.0133 0.0052 0.0091 0.0077 1.0133 0.0494 0.0571 0.0000 28. H 0.0025 0.0101 0.0024 0.0036 0.0017 0.0538 0.1059 0.0420 0.9620 29. H 0.0016 0.0048 0.0017 0.0013 0.0017 0.0565 0.0492 0.0126 0.9570 30. C 0.0111 0.0913 0.0859 0.0248 0.0331 0.0677 0.0259 0.0119 0.0172 31. H 0.0029 0.0335 0.0233 0.0143 0.0179 0.0142 0.0031 0.0031 0.0135 32. H 0.0038 0.0195 0.0044 0.0143 0.0354 0.0236 0.0187 0.0050 0.0078 33. C 0.0281 0.0932 0.0342 0.0141 0.0143 0.0854 0.0928 0.0328 0.0462 34. H 0.0094 0.0159 0.0059 0.0063 0.0021 0.0456 0.0316 0.0119 0.0303 35. H 0.0215 0.0265 0.0180 0.0023 0.0018 0.0394 0.0114 0.0162 0.0206 36. C 0.0071 0.0151 0.0035 0.0054 0.0111 0.0418 0.0168 0.0163 0.0877 37. H 0.0020 0.0078 0.0016 0.0019 0.0061 0.0141 0.0057 0.0035 0.0285 38. H 0.0024 0.0042 0.0015 0.0036 0.0026 0.0167 0.0147 0.0082 0.0306 39. H 0.0038 0.0038 0.0014 0.0013 0.0024 0.0184 0.0097 0.0122 0.0880 40. S 0.0069 0.0221 0.0184 0.0283 0.0050 0.0143 0.0062 0.0084 0.0148 Atom 28 29 30 31 32 33 34 35 36 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0411 0.0551 0.0896 0.0594 0.0668 0.0724 0.0406 0.0543 0.1087 2. S 0.0097 0.0149 0.0538 0.0205 0.0109 0.0391 0.0230 0.0344 0.0656 3. S 0.0220 0.0339 0.0812 0.0827 0.0467 0.0265 0.0143 0.0140 0.0663 4. S 0.0054 0.0107 0.0243 0.0206 0.0100 0.0167 0.0077 0.0088 0.0520 5. S 0.0050 0.0064 0.0323 0.0156 0.0155 0.0125 0.0107 0.0082 0.0291 6. N 0.0605 0.0902 0.0220 0.0115 0.0112 0.0275 0.0126 0.0127 0.9673 7. N 0.0362 0.1007 0.1070 0.0322 0.1077 0.9657 0.0625 0.0846 0.0320 8. O 0.0148 0.0184 0.0537 0.0342 0.0443 0.0557 0.0158 0.0157 0.0461 9. N 0.0124 0.0095 0.9718 0.0638 0.1337 0.1000 0.0345 0.0973 0.0395 10. C 0.0449 0.0352 0.0714 0.0262 0.0125 0.0170 0.0150 0.0063 0.0918 11. H 0.0309 0.0119 0.0135 0.0065 0.0028 0.0132 0.0059 0.0070 0.0295 12. H 0.0099 0.0173 0.0247 0.0170 0.0051 0.0072 0.0028 0.0056 0.0220 13. C 0.0326 0.0206 0.0864 0.0931 0.0341 0.0444 0.0214 0.0251 0.0919 14. H 0.0412 0.0035 0.0453 0.0299 0.0110 0.0301 0.0385 0.0053 0.0169 15. H 0.0055 0.0018 0.0354 0.0111 0.0199 0.0204 0.0029 0.0018 0.0245 16. C 0.0175 0.0267 0.0430 0.0134 0.0151 0.0886 0.0669 0.0516 0.0153 17. H 0.0051 0.0184 0.0151 0.0140 0.0095 0.0310 0.0142 0.0067 0.0051 18. H 0.0063 0.0033 0.0173 0.0061 0.0129 0.0908 0.0276 0.0270 0.0042 19. H 0.0025 0.0016 0.0111 0.0029 0.0038 0.0281 0.0094 0.0215 0.0071 20. C 0.0101 0.0048 0.0913 0.0335 0.0195 0.0932 0.0159 0.0265 0.0151 21. H 0.0024 0.0017 0.0859 0.0233 0.0044 0.0342 0.0059 0.0180 0.0035 22. H 0.0036 0.0013 0.0248 0.0143 0.0143 0.0141 0.0063 0.0023 0.0054 23. H 0.0017 0.0017 0.0331 0.0179 0.0354 0.0143 0.0021 0.0018 0.0111 24. C 0.0538 0.0565 0.0677 0.0142 0.0236 0.0854 0.0456 0.0394 0.0418 25. H 0.1059 0.0492 0.0259 0.0031 0.0187 0.0928 0.0316 0.0114 0.0168 26. H 0.0420 0.0126 0.0119 0.0031 0.0050 0.0328 0.0119 0.0162 0.0163 27. C 0.9620 0.9570 0.0172 0.0135 0.0078 0.0462 0.0303 0.0206 0.0877 28. H 0.0000 0.0264 0.0157 0.0065 0.0018 0.0219 0.0405 0.0032 0.0682 29. H 0.0264 0.0000 0.0061 0.0074 0.0069 0.0257 0.0047 0.0021 0.0519 30. C 0.0157 0.0061 0.0000 0.9480 0.9573 1.0112 0.0547 0.0542 0.0129 31. H 0.0065 0.0074 0.9480 0.0000 0.0228 0.0452 0.1043 0.0496 0.0056 32. H 0.0018 0.0069 0.9573 0.0228 0.0000 0.0556 0.0434 0.0109 0.0080 33. C 0.0219 0.0257 1.0112 0.0452 0.0556 0.0000 0.9629 0.9581 0.0128 34. H 0.0405 0.0047 0.0547 0.1043 0.0434 0.9629 0.0000 0.0253 0.0099 35. H 0.0032 0.0021 0.0542 0.0496 0.0109 0.9581 0.0253 0.0000 0.0049 36. C 0.0682 0.0519 0.0129 0.0056 0.0080 0.0128 0.0099 0.0049 0.0000 37. H 0.0098 0.0262 0.0065 0.0025 0.0036 0.0063 0.0016 0.0026 0.9691 38. H 0.0160 0.0103 0.0060 0.0035 0.0023 0.0043 0.0021 0.0015 0.9657 39. H 0.0279 0.0263 0.0056 0.0045 0.0019 0.0081 0.0037 0.0025 0.9604 40. S 0.0041 0.0074 0.0284 0.0212 0.0096 0.0100 0.0061 0.0068 0.0224 Atom 37 38 39 40 ---- ------ ------ ------ ------ 1. Mo 0.0774 0.0328 0.0622 0.2039 2. S 0.0320 0.0122 0.0740 0.2805 3. S 0.0500 0.0363 0.0214 0.2830 4. S 0.0101 0.0104 0.0314 1.0177 5. S 0.0219 0.0147 0.0158 1.0188 6. N 0.1152 0.0632 0.0611 0.0496 7. N 0.0108 0.0084 0.0085 0.0501 8. O 0.0484 0.0405 0.0343 0.0697 9. N 0.0117 0.0133 0.0109 0.0228 10. C 0.0292 0.0872 0.0258 0.0343 11. H 0.0197 0.0196 0.0200 0.0248 12. H 0.0353 0.0045 0.0175 0.0074 13. C 0.0105 0.0342 0.0175 0.0108 14. H 0.0026 0.0046 0.0060 0.0062 15. H 0.0014 0.0192 0.0027 0.0031 16. C 0.0077 0.0033 0.0077 0.0274 17. H 0.0016 0.0011 0.0064 0.0167 18. H 0.0015 0.0020 0.0035 0.0066 19. H 0.0020 0.0024 0.0038 0.0069 20. C 0.0078 0.0042 0.0038 0.0221 21. H 0.0016 0.0015 0.0014 0.0184 22. H 0.0019 0.0036 0.0013 0.0283 23. H 0.0061 0.0026 0.0024 0.0050 24. C 0.0141 0.0167 0.0184 0.0143 25. H 0.0057 0.0147 0.0097 0.0062 26. H 0.0035 0.0082 0.0122 0.0084 27. C 0.0285 0.0306 0.0880 0.0148 28. H 0.0098 0.0160 0.0279 0.0041 29. H 0.0262 0.0103 0.0263 0.0074 30. C 0.0065 0.0060 0.0056 0.0284 31. H 0.0025 0.0035 0.0045 0.0212 32. H 0.0036 0.0023 0.0019 0.0096 33. C 0.0063 0.0043 0.0081 0.0100 34. H 0.0016 0.0021 0.0037 0.0061 35. H 0.0026 0.0015 0.0025 0.0068 36. C 0.9691 0.9657 0.9604 0.0224 37. H 0.0000 0.0212 0.0206 0.0055 38. H 0.0212 0.0000 0.0283 0.0061 39. H 0.0206 0.0283 0.0000 0.0151 40. S 0.0055 0.0061 0.0151 0.0000 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Mo 1 s Cor( 4s) 0.99996 -2.58139 2 Mo 1 s Val( 5s) 0.14592 0.51056 3 Mo 1 s Ryd( 6s) 0.00174 4.00063 4 Mo 1 s Ryd( 9s) 0.00074 18.15418 5 Mo 1 s Ryd( 8s) 0.00009 5.28525 6 Mo 1 s Ryd( 7s) 0.00002 5.06776 7 Mo 1 s Ryd(10s) 0.00000 67.58066 8 Mo 1 px Cor( 4p) 0.99988 -1.55749 9 Mo 1 px Ryd( 6p) 0.00254 2.09517 10 Mo 1 px Ryd( 8p) 0.00023 5.97599 11 Mo 1 px Ryd( 5p) 0.00037 2.11068 12 Mo 1 px Ryd( 7p) 0.00002 4.16091 13 Mo 1 py Cor( 4p) 0.99985 -1.55707 14 Mo 1 py Ryd( 6p) 0.00189 1.82033 15 Mo 1 py Ryd( 8p) 0.00026 5.19640 16 Mo 1 py Ryd( 5p) 0.00007 1.82779 17 Mo 1 py Ryd( 7p) 0.00002 3.86063 18 Mo 1 pz Cor( 4p) 0.99914 -1.59065 19 Mo 1 pz Ryd( 6p) 0.00150 2.28118 20 Mo 1 pz Ryd( 8p) 0.00067 5.33976 21 Mo 1 pz Ryd( 5p) 0.00017 1.82141 22 Mo 1 pz Ryd( 7p) 0.00001 7.52237 23 Mo 1 dxy Val( 4d) 0.38243 -0.13012 24 Mo 1 dxy Ryd( 5d) 0.00583 0.79005 25 Mo 1 dxy Ryd( 6d) 0.00013 3.24771 26 Mo 1 dxy Ryd( 7d) 0.00001 3.28312 27 Mo 1 dxz Val( 4d) 0.36599 -0.12486 28 Mo 1 dxz Ryd( 5d) 0.00351 0.47449 29 Mo 1 dxz Ryd( 6d) 0.00015 2.54703 30 Mo 1 dxz Ryd( 7d) 0.00002 2.94559 31 Mo 1 dyz Val( 4d) 0.40289 -0.12946 32 Mo 1 dyz Ryd( 5d) 0.00248 0.52814 33 Mo 1 dyz Ryd( 6d) 0.00017 2.21744 34 Mo 1 dyz Ryd( 7d) 0.00002 2.71940 35 Mo 1 dx2y2 Val( 4d) 0.88755 -0.14894 36 Mo 1 dx2y2 Ryd( 5d) 0.00353 0.53807 37 Mo 1 dx2y2 Ryd( 6d) 0.00019 2.23619 38 Mo 1 dx2y2 Ryd( 7d) 0.00004 2.58660 39 Mo 1 dz2 Val( 4d) 0.34322 -0.09686 40 Mo 1 dz2 Ryd( 5d) 0.01152 0.80737 41 Mo 1 dz2 Ryd( 6d) 0.00021 3.20703 42 Mo 1 dz2 Ryd( 7d) 0.00005 4.05113 43 Mo 1 f(0) Ryd( 5f) 0.00044 3.01785 44 Mo 1 f(0) Ryd( 4f) 0.00098 2.52643 45 Mo 1 f(0) Ryd( 6f) 0.00001 5.97260 46 Mo 1 f(c1) Ryd( 5f) 0.00051 2.74748 47 Mo 1 f(c1) Ryd( 4f) 0.00058 2.63163 48 Mo 1 f(c1) Ryd( 6f) 0.00001 5.21899 49 Mo 1 f(s1) Ryd( 5f) 0.00044 2.49828 50 Mo 1 f(s1) Ryd( 4f) 0.00058 2.47936 51 Mo 1 f(s1) Ryd( 6f) 0.00001 5.12836 52 Mo 1 f(c2) Ryd( 5f) 0.00086 1.96076 53 Mo 1 f(c2) Ryd( 4f) 0.00018 1.55533 54 Mo 1 f(c2) Ryd( 6f) 0.00000 4.69028 55 Mo 1 f(s2) Ryd( 5f) 0.00051 2.55773 56 Mo 1 f(s2) Ryd( 4f) 0.00036 1.85553 57 Mo 1 f(s2) Ryd( 6f) 0.00000 4.66413 58 Mo 1 f(c3) Ryd( 5f) 0.00041 2.94440 59 Mo 1 f(c3) Ryd( 4f) 0.00029 2.15822 60 Mo 1 f(c3) Ryd( 6f) 0.00001 5.12310 61 Mo 1 f(s3) Ryd( 5f) 0.00043 2.69116 62 Mo 1 f(s3) Ryd( 4f) 0.00019 2.41254 63 Mo 1 f(s3) Ryd( 6f) 0.00001 5.00631 64 Mo 1 g(0) Ryd( 5g) 0.00021 3.48732 65 Mo 1 g(0) Ryd( 6g) 0.00004 5.76000 66 Mo 1 g(c1) Ryd( 5g) 0.00007 3.31857 67 Mo 1 g(c1) Ryd( 6g) 0.00004 4.94986 68 Mo 1 g(s1) Ryd( 5g) 0.00013 3.00028 69 Mo 1 g(s1) Ryd( 6g) 0.00003 4.81406 70 Mo 1 g(c2) Ryd( 5g) 0.00017 2.51204 71 Mo 1 g(c2) Ryd( 6g) 0.00000 4.30288 72 Mo 1 g(s2) Ryd( 5g) 0.00022 2.88195 73 Mo 1 g(s2) Ryd( 6g) 0.00000 4.39351 74 Mo 1 g(c3) Ryd( 5g) 0.00017 2.39959 75 Mo 1 g(c3) Ryd( 6g) 0.00000 4.32016 76 Mo 1 g(s3) Ryd( 5g) 0.00006 2.50627 77 Mo 1 g(s3) Ryd( 6g) 0.00000 4.28606 78 Mo 1 g(c4) Ryd( 5g) 0.00050 3.14980 79 Mo 1 g(c4) Ryd( 6g) 0.00001 4.81049 80 Mo 1 g(s4) Ryd( 5g) 0.00010 2.91877 81 Mo 1 g(s4) Ryd( 6g) 0.00001 4.28889 82 S 2 s Cor( 1s) 1.00000 -87.29107 83 S 2 s Cor( 2s) 1.00000 -9.20095 84 S 2 s Val( 3s) 0.88415 -0.51860 85 S 2 s Ryd( 4s) 0.00400 4.06053 86 S 2 s Ryd( 5s) 0.00003 6.55816 87 S 2 s Ryd( 6s) 0.00000 8.62764 88 S 2 s Ryd( 7s) 0.00000 41.62046 89 S 2 s Ryd( 9s) 0.00000 330.79124 90 S 2 s Ryd( 8s) 0.00000 171.38101 91 S 2 px Cor( 2p) 1.00000 -5.83816 92 S 2 px Val( 3p) 0.54345 -0.17527 93 S 2 px Ryd( 4p) 0.00254 1.32132 94 S 2 px Ryd( 5p) 0.00017 2.44335 95 S 2 px Ryd( 6p) 0.00001 5.51893 96 S 2 px Ryd( 7p) 0.00000 28.30822 97 S 2 py Cor( 2p) 1.00000 -5.83012 98 S 2 py Val( 3p) 0.83753 -0.20233 99 S 2 py Ryd( 4p) 0.00347 1.05962 100 S 2 py Ryd( 5p) 0.00015 1.82495 101 S 2 py Ryd( 6p) 0.00001 5.45524 102 S 2 py Ryd( 7p) 0.00000 28.35427 103 S 2 pz Cor( 2p) 1.00000 -5.82923 104 S 2 pz Val( 3p) 0.84939 -0.19432 105 S 2 pz Ryd( 4p) 0.00094 0.60885 106 S 2 pz Ryd( 5p) 0.00008 1.68233 107 S 2 pz Ryd( 6p) 0.00001 4.34369 108 S 2 pz Ryd( 7p) 0.00000 28.35401 109 S 2 dxy Ryd( 3d) 0.00356 1.30617 110 S 2 dxy Ryd( 4d) 0.00045 2.08154 111 S 2 dxy Ryd( 5d) 0.00001 4.61967 112 S 2 dxy Ryd( 6d) 0.00000 8.11173 113 S 2 dxz Ryd( 3d) 0.00230 0.94476 114 S 2 dxz Ryd( 4d) 0.00013 1.87535 115 S 2 dxz Ryd( 5d) 0.00000 3.99052 116 S 2 dxz Ryd( 6d) 0.00000 8.48298 117 S 2 dyz Ryd( 3d) 0.00089 0.93869 118 S 2 dyz Ryd( 4d) 0.00012 1.62149 119 S 2 dyz Ryd( 5d) 0.00000 3.90747 120 S 2 dyz Ryd( 6d) 0.00000 8.51468 121 S 2 dx2y2 Ryd( 3d) 0.00475 1.34778 122 S 2 dx2y2 Ryd( 4d) 0.00046 2.68861 123 S 2 dx2y2 Ryd( 5d) 0.00000 4.36099 124 S 2 dx2y2 Ryd( 6d) 0.00000 8.30903 125 S 2 dz2 Ryd( 3d) 0.00200 0.95367 126 S 2 dz2 Ryd( 4d) 0.00032 1.78454 127 S 2 dz2 Ryd( 5d) 0.00001 4.11221 128 S 2 dz2 Ryd( 6d) 0.00000 8.42066 129 S 2 f(0) Ryd( 4f) 0.00033 1.83935 130 S 2 f(0) Ryd( 5f) 0.00001 3.73264 131 S 2 f(c1) Ryd( 4f) 0.00038 1.91487 132 S 2 f(c1) Ryd( 5f) 0.00001 3.74606 133 S 2 f(s1) Ryd( 4f) 0.00011 1.70825 134 S 2 f(s1) Ryd( 5f) 0.00001 3.72668 135 S 2 f(c2) Ryd( 4f) 0.00019 1.94867 136 S 2 f(c2) Ryd( 5f) 0.00001 3.79919 137 S 2 f(s2) Ryd( 4f) 0.00012 1.95442 138 S 2 f(s2) Ryd( 5f) 0.00001 3.70145 139 S 2 f(c3) Ryd( 4f) 0.00037 2.51634 140 S 2 f(c3) Ryd( 5f) 0.00002 4.38531 141 S 2 f(s3) Ryd( 4f) 0.00017 2.35461 142 S 2 f(s3) Ryd( 5f) 0.00005 3.68687 143 S 2 g(0) Ryd( 5g) 0.00000 3.60793 144 S 2 g(c1) Ryd( 5g) 0.00001 3.65708 145 S 2 g(s1) Ryd( 5g) 0.00000 3.54996 146 S 2 g(c2) Ryd( 5g) 0.00001 3.63120 147 S 2 g(s2) Ryd( 5g) 0.00001 3.58003 148 S 2 g(c3) Ryd( 5g) 0.00001 3.69776 149 S 2 g(s3) Ryd( 5g) 0.00001 3.65460 150 S 2 g(c4) Ryd( 5g) 0.00002 3.86169 151 S 2 g(s4) Ryd( 5g) 0.00002 3.87627 152 S 3 s Cor( 1s) 1.00000 -87.32876 153 S 3 s Cor( 2s) 1.00000 -9.16259 154 S 3 s Val( 3s) 0.88532 -0.51845 155 S 3 s Ryd( 4s) 0.00432 3.93970 156 S 3 s Ryd( 5s) 0.00003 6.58934 157 S 3 s Ryd( 6s) 0.00000 8.70383 158 S 3 s Ryd( 7s) 0.00000 41.96849 159 S 3 s Ryd( 9s) 0.00000 316.65600 160 S 3 s Ryd( 8s) 0.00000 185.32614 161 S 3 px Cor( 2p) 1.00000 -5.83795 162 S 3 px Val( 3p) 0.53721 -0.17431 163 S 3 px Ryd( 4p) 0.00260 1.30424 164 S 3 px Ryd( 5p) 0.00018 2.44572 165 S 3 px Ryd( 6p) 0.00001 5.55434 166 S 3 px Ryd( 7p) 0.00000 28.29407 167 S 3 py Cor( 2p) 1.00000 -5.82971 168 S 3 py Val( 3p) 0.83776 -0.20177 169 S 3 py Ryd( 4p) 0.00334 1.04064 170 S 3 py Ryd( 5p) 0.00015 1.81147 171 S 3 py Ryd( 6p) 0.00001 5.48160 172 S 3 py Ryd( 7p) 0.00000 28.34007 173 S 3 pz Cor( 2p) 1.00000 -5.82874 174 S 3 pz Val( 3p) 0.85539 -0.19464 175 S 3 pz Ryd( 4p) 0.00098 0.61046 176 S 3 pz Ryd( 5p) 0.00008 1.64935 177 S 3 pz Ryd( 6p) 0.00001 4.30022 178 S 3 pz Ryd( 7p) 0.00000 28.34227 179 S 3 dxy Ryd( 3d) 0.00349 1.29981 180 S 3 dxy Ryd( 4d) 0.00044 2.09308 181 S 3 dxy Ryd( 5d) 0.00001 4.62030 182 S 3 dxy Ryd( 6d) 0.00000 8.12835 183 S 3 dxz Ryd( 3d) 0.00214 0.93441 184 S 3 dxz Ryd( 4d) 0.00013 1.83042 185 S 3 dxz Ryd( 5d) 0.00000 3.95643 186 S 3 dxz Ryd( 6d) 0.00000 8.49123 187 S 3 dyz Ryd( 3d) 0.00091 0.93392 188 S 3 dyz Ryd( 4d) 0.00013 1.61036 189 S 3 dyz Ryd( 5d) 0.00000 3.90970 190 S 3 dyz Ryd( 6d) 0.00000 8.51104 191 S 3 dx2y2 Ryd( 3d) 0.00473 1.33818 192 S 3 dx2y2 Ryd( 4d) 0.00048 2.56807 193 S 3 dx2y2 Ryd( 5d) 0.00000 4.35052 194 S 3 dx2y2 Ryd( 6d) 0.00000 8.29252 195 S 3 dz2 Ryd( 3d) 0.00207 0.95687 196 S 3 dz2 Ryd( 4d) 0.00033 1.74953 197 S 3 dz2 Ryd( 5d) 0.00001 4.10045 198 S 3 dz2 Ryd( 6d) 0.00000 8.42451 199 S 3 f(0) Ryd( 4f) 0.00032 1.77620 200 S 3 f(0) Ryd( 5f) 0.00001 3.67726 201 S 3 f(c1) Ryd( 4f) 0.00039 1.95814 202 S 3 f(c1) Ryd( 5f) 0.00001 3.81739 203 S 3 f(s1) Ryd( 4f) 0.00011 1.73160 204 S 3 f(s1) Ryd( 5f) 0.00001 3.71412 205 S 3 f(c2) Ryd( 4f) 0.00018 1.93656 206 S 3 f(c2) Ryd( 5f) 0.00001 3.75855 207 S 3 f(s2) Ryd( 4f) 0.00011 1.90592 208 S 3 f(s2) Ryd( 5f) 0.00001 3.69502 209 S 3 f(c3) Ryd( 4f) 0.00037 2.52901 210 S 3 f(c3) Ryd( 5f) 0.00002 4.38369 211 S 3 f(s3) Ryd( 4f) 0.00018 2.36175 212 S 3 f(s3) Ryd( 5f) 0.00005 3.68400 213 S 3 g(0) Ryd( 5g) 0.00001 3.60357 214 S 3 g(c1) Ryd( 5g) 0.00001 3.64256 215 S 3 g(s1) Ryd( 5g) 0.00000 3.56311 216 S 3 g(c2) Ryd( 5g) 0.00001 3.62754 217 S 3 g(s2) Ryd( 5g) 0.00001 3.61560 218 S 3 g(c3) Ryd( 5g) 0.00001 3.69793 219 S 3 g(s3) Ryd( 5g) 0.00001 3.63547 220 S 3 g(c4) Ryd( 5g) 0.00002 3.86472 221 S 3 g(s4) Ryd( 5g) 0.00002 3.87675 222 S 4 s Cor( 1s) 1.00000 -87.82132 223 S 4 s Cor( 2s) 1.00000 -8.73954 224 S 4 s Val( 3s) 0.89369 -0.54853 225 S 4 s Ryd( 4s) 0.00200 2.23070 226 S 4 s Ryd( 6s) 0.00003 7.38330 227 S 4 s Ryd( 5s) 0.00000 6.06655 228 S 4 s Ryd( 7s) 0.00000 45.62417 229 S 4 s Ryd( 8s) 0.00000 181.93357 230 S 4 s Ryd( 9s) 0.00000 314.76569 231 S 4 px Cor( 2p) 1.00000 -5.86921 232 S 4 px Val( 3p) 0.58457 -0.19276 233 S 4 px Ryd( 4p) 0.00180 0.72043 234 S 4 px Ryd( 5p) 0.00012 1.43167 235 S 4 px Ryd( 6p) 0.00001 6.30230 236 S 4 px Ryd( 7p) 0.00000 28.16069 237 S 4 py Cor( 2p) 1.00000 -5.86584 238 S 4 py Val( 3p) 0.70991 -0.20450 239 S 4 py Ryd( 4p) 0.00229 0.58753 240 S 4 py Ryd( 5p) 0.00012 1.41099 241 S 4 py Ryd( 6p) 0.00000 6.05618 242 S 4 py Ryd( 7p) 0.00000 28.26084 243 S 4 pz Cor( 2p) 1.00000 -5.86309 244 S 4 pz Val( 3p) 0.80953 -0.21162 245 S 4 pz Ryd( 4p) 0.00169 0.43703 246 S 4 pz Ryd( 5p) 0.00011 1.37473 247 S 4 pz Ryd( 6p) 0.00000 5.63963 248 S 4 pz Ryd( 7p) 0.00000 28.41196 249 S 4 dxy Ryd( 3d) 0.00406 0.65242 250 S 4 dxy Ryd( 4d) 0.00007 1.70060 251 S 4 dxy Ryd( 5d) 0.00000 3.91474 252 S 4 dxy Ryd( 6d) 0.00000 8.67896 253 S 4 dxz Ryd( 3d) 0.00437 0.66555 254 S 4 dxz Ryd( 4d) 0.00004 1.72572 255 S 4 dxz Ryd( 5d) 0.00000 3.73634 256 S 4 dxz Ryd( 6d) 0.00000 8.56774 257 S 4 dyz Ryd( 3d) 0.00500 0.69899 258 S 4 dyz Ryd( 4d) 0.00006 1.83915 259 S 4 dyz Ryd( 5d) 0.00000 3.88874 260 S 4 dyz Ryd( 6d) 0.00000 8.57238 261 S 4 dx2y2 Ryd( 3d) 0.00665 0.83324 262 S 4 dx2y2 Ryd( 4d) 0.00007 2.22826 263 S 4 dx2y2 Ryd( 5d) 0.00001 4.19761 264 S 4 dx2y2 Ryd( 6d) 0.00000 8.23180 265 S 4 dz2 Ryd( 3d) 0.00345 0.59344 266 S 4 dz2 Ryd( 4d) 0.00005 1.56920 267 S 4 dz2 Ryd( 5d) 0.00001 3.70234 268 S 4 dz2 Ryd( 6d) 0.00000 8.64822 269 S 4 f(0) Ryd( 4f) 0.00023 1.63336 270 S 4 f(0) Ryd( 5f) 0.00001 3.71578 271 S 4 f(c1) Ryd( 4f) 0.00015 1.66718 272 S 4 f(c1) Ryd( 5f) 0.00001 3.67545 273 S 4 f(s1) Ryd( 4f) 0.00018 1.64150 274 S 4 f(s1) Ryd( 5f) 0.00001 3.64773 275 S 4 f(c2) Ryd( 4f) 0.00037 1.85107 276 S 4 f(c2) Ryd( 5f) 0.00001 3.85435 277 S 4 f(s2) Ryd( 4f) 0.00025 1.70473 278 S 4 f(s2) Ryd( 5f) 0.00001 3.77198 279 S 4 f(c3) Ryd( 4f) 0.00039 1.93256 280 S 4 f(c3) Ryd( 5f) 0.00001 3.96236 281 S 4 f(s3) Ryd( 4f) 0.00013 1.84803 282 S 4 f(s3) Ryd( 5f) 0.00002 3.78603 283 S 4 g(0) Ryd( 5g) 0.00002 3.53016 284 S 4 g(c1) Ryd( 5g) 0.00002 3.57501 285 S 4 g(s1) Ryd( 5g) 0.00001 3.53710 286 S 4 g(c2) Ryd( 5g) 0.00001 3.68062 287 S 4 g(s2) Ryd( 5g) 0.00001 3.52292 288 S 4 g(c3) Ryd( 5g) 0.00003 3.72379 289 S 4 g(s3) Ryd( 5g) 0.00001 3.66671 290 S 4 g(c4) Ryd( 5g) 0.00003 3.73918 291 S 4 g(s4) Ryd( 5g) 0.00003 3.70858 292 S 5 s Cor( 1s) 1.00000 -87.82171 293 S 5 s Cor( 2s) 1.00000 -8.73804 294 S 5 s Val( 3s) 0.89364 -0.54838 295 S 5 s Ryd( 4s) 0.00194 2.24581 296 S 5 s Ryd( 6s) 0.00003 7.44128 297 S 5 s Ryd( 5s) 0.00000 6.11364 298 S 5 s Ryd( 7s) 0.00000 45.49368 299 S 5 s Ryd( 8s) 0.00000 192.72524 300 S 5 s Ryd( 9s) 0.00000 304.24154 301 S 5 px Cor( 2p) 1.00000 -5.86872 302 S 5 px Val( 3p) 0.58367 -0.19258 303 S 5 px Ryd( 4p) 0.00176 0.72273 304 S 5 px Ryd( 5p) 0.00012 1.41727 305 S 5 px Ryd( 6p) 0.00001 6.32669 306 S 5 px Ryd( 7p) 0.00000 28.15987 307 S 5 py Cor( 2p) 1.00000 -5.86538 308 S 5 py Val( 3p) 0.70727 -0.20396 309 S 5 py Ryd( 4p) 0.00224 0.58693 310 S 5 py Ryd( 5p) 0.00012 1.40402 311 S 5 py Ryd( 6p) 0.00000 6.13271 312 S 5 py Ryd( 7p) 0.00000 28.23630 313 S 5 pz Cor( 2p) 1.00000 -5.86243 314 S 5 pz Val( 3p) 0.81325 -0.21126 315 S 5 pz Ryd( 4p) 0.00169 0.43088 316 S 5 pz Ryd( 5p) 0.00011 1.36752 317 S 5 pz Ryd( 6p) 0.00000 5.56735 318 S 5 pz Ryd( 7p) 0.00000 28.39823 319 S 5 dxy Ryd( 3d) 0.00407 0.65242 320 S 5 dxy Ryd( 4d) 0.00007 1.72970 321 S 5 dxy Ryd( 5d) 0.00000 3.90249 322 S 5 dxy Ryd( 6d) 0.00000 8.68819 323 S 5 dxz Ryd( 3d) 0.00416 0.65508 324 S 5 dxz Ryd( 4d) 0.00004 1.73182 325 S 5 dxz Ryd( 5d) 0.00000 3.70020 326 S 5 dxz Ryd( 6d) 0.00000 8.60812 327 S 5 dyz Ryd( 3d) 0.00502 0.69988 328 S 5 dyz Ryd( 4d) 0.00006 1.86242 329 S 5 dyz Ryd( 5d) 0.00000 3.89530 330 S 5 dyz Ryd( 6d) 0.00000 8.58090 331 S 5 dx2y2 Ryd( 3d) 0.00677 0.84462 332 S 5 dx2y2 Ryd( 4d) 0.00007 2.27264 333 S 5 dx2y2 Ryd( 5d) 0.00001 4.21421 334 S 5 dx2y2 Ryd( 6d) 0.00000 8.22254 335 S 5 dz2 Ryd( 3d) 0.00349 0.59743 336 S 5 dz2 Ryd( 4d) 0.00005 1.59492 337 S 5 dz2 Ryd( 5d) 0.00001 3.70328 338 S 5 dz2 Ryd( 6d) 0.00000 8.64468 339 S 5 f(0) Ryd( 4f) 0.00023 1.61806 340 S 5 f(0) Ryd( 5f) 0.00001 3.70553 341 S 5 f(c1) Ryd( 4f) 0.00018 1.66409 342 S 5 f(c1) Ryd( 5f) 0.00001 3.68718 343 S 5 f(s1) Ryd( 4f) 0.00019 1.64703 344 S 5 f(s1) Ryd( 5f) 0.00001 3.65405 345 S 5 f(c2) Ryd( 4f) 0.00036 1.83057 346 S 5 f(c2) Ryd( 5f) 0.00001 3.84331 347 S 5 f(s2) Ryd( 4f) 0.00024 1.69331 348 S 5 f(s2) Ryd( 5f) 0.00001 3.76296 349 S 5 f(c3) Ryd( 4f) 0.00039 1.93292 350 S 5 f(c3) Ryd( 5f) 0.00001 3.96751 351 S 5 f(s3) Ryd( 4f) 0.00013 1.85269 352 S 5 f(s3) Ryd( 5f) 0.00002 3.79320 353 S 5 g(0) Ryd( 5g) 0.00002 3.52525 354 S 5 g(c1) Ryd( 5g) 0.00002 3.56589 355 S 5 g(s1) Ryd( 5g) 0.00001 3.54206 356 S 5 g(c2) Ryd( 5g) 0.00002 3.67445 357 S 5 g(s2) Ryd( 5g) 0.00001 3.52230 358 S 5 g(c3) Ryd( 5g) 0.00003 3.70469 359 S 5 g(s3) Ryd( 5g) 0.00001 3.65304 360 S 5 g(c4) Ryd( 5g) 0.00003 3.73735 361 S 5 g(s4) Ryd( 5g) 0.00003 3.71838 362 N 6 s Cor( 1s) 0.99999 -14.38906 363 N 6 s Val( 2s) 0.66415 -0.51841 364 N 6 s Ryd( 3s) 0.00142 4.22991 365 N 6 s Ryd( 4s) 0.00001 11.47165 366 N 6 s Ryd( 5s) 0.00000 12.37572 367 N 6 s Ryd( 6s) 0.00000 25.97202 368 N 6 s Ryd( 7s) 0.00000 183.43000 369 N 6 px Val( 2p) 0.74213 -0.25387 370 N 6 px Ryd( 3p) 0.00227 2.23267 371 N 6 px Ryd( 4p) 0.00028 2.89097 372 N 6 px Ryd( 5p) 0.00001 6.38836 373 N 6 py Val( 2p) 0.71564 -0.24843 374 N 6 py Ryd( 3p) 0.00376 2.19637 375 N 6 py Ryd( 4p) 0.00020 2.97974 376 N 6 py Ryd( 5p) 0.00001 5.83901 377 N 6 pz Val( 2p) 0.63614 -0.22822 378 N 6 pz Ryd( 3p) 0.00290 2.23061 379 N 6 pz Ryd( 4p) 0.00022 3.12270 380 N 6 pz Ryd( 5p) 0.00001 5.74049 381 N 6 dxy Ryd( 3d) 0.00040 3.23733 382 N 6 dxy Ryd( 4d) 0.00015 4.27687 383 N 6 dxy Ryd( 5d) 0.00000 9.86002 384 N 6 dxz Ryd( 3d) 0.00025 2.84958 385 N 6 dxz Ryd( 4d) 0.00024 4.04996 386 N 6 dxz Ryd( 5d) 0.00000 9.76579 387 N 6 dyz Ryd( 3d) 0.00064 4.30595 388 N 6 dyz Ryd( 4d) 0.00013 4.77764 389 N 6 dyz Ryd( 5d) 0.00000 9.97655 390 N 6 dx2y2 Ryd( 3d) 0.00060 3.26848 391 N 6 dx2y2 Ryd( 4d) 0.00021 4.17718 392 N 6 dx2y2 Ryd( 5d) 0.00000 9.83674 393 N 6 dz2 Ryd( 3d) 0.00048 3.61195 394 N 6 dz2 Ryd( 4d) 0.00017 4.50192 395 N 6 dz2 Ryd( 5d) 0.00000 9.80792 396 N 6 f(0) Ryd( 4f) 0.00005 5.63579 397 N 6 f(0) Ryd( 5f) 0.00001 8.20582 398 N 6 f(c1) Ryd( 4f) 0.00005 5.02669 399 N 6 f(c1) Ryd( 5f) 0.00000 8.20898 400 N 6 f(s1) Ryd( 4f) 0.00015 5.48869 401 N 6 f(s1) Ryd( 5f) 0.00001 8.75732 402 N 6 f(c2) Ryd( 4f) 0.00002 5.14156 403 N 6 f(c2) Ryd( 5f) 0.00000 8.10697 404 N 6 f(s2) Ryd( 4f) 0.00004 5.42906 405 N 6 f(s2) Ryd( 5f) 0.00001 8.14886 406 N 6 f(c3) Ryd( 4f) 0.00004 5.04301 407 N 6 f(c3) Ryd( 5f) 0.00001 8.21235 408 N 6 f(s3) Ryd( 4f) 0.00010 4.91983 409 N 6 f(s3) Ryd( 5f) 0.00000 8.60755 410 N 6 g(0) Ryd( 5g) 0.00001 8.49526 411 N 6 g(c1) Ryd( 5g) 0.00000 8.39418 412 N 6 g(s1) Ryd( 5g) 0.00001 8.62213 413 N 6 g(c2) Ryd( 5g) 0.00001 8.35018 414 N 6 g(s2) Ryd( 5g) 0.00001 8.52662 415 N 6 g(c3) Ryd( 5g) 0.00000 8.45978 416 N 6 g(s3) Ryd( 5g) 0.00000 8.38207 417 N 6 g(c4) Ryd( 5g) 0.00001 8.36262 418 N 6 g(s4) Ryd( 5g) 0.00000 8.24157 419 N 7 s Cor( 1s) 0.99999 -14.38880 420 N 7 s Val( 2s) 0.66390 -0.51784 421 N 7 s Ryd( 3s) 0.00133 4.34471 422 N 7 s Ryd( 4s) 0.00001 11.87722 423 N 7 s Ryd( 5s) 0.00000 12.29444 424 N 7 s Ryd( 6s) 0.00000 25.94514 425 N 7 s Ryd( 7s) 0.00000 182.19259 426 N 7 px Val( 2p) 0.76767 -0.25795 427 N 7 px Ryd( 3p) 0.00294 2.04975 428 N 7 px Ryd( 4p) 0.00027 2.71010 429 N 7 px Ryd( 5p) 0.00001 6.58838 430 N 7 py Val( 2p) 0.69805 -0.24407 431 N 7 py Ryd( 3p) 0.00346 2.20579 432 N 7 py Ryd( 4p) 0.00022 3.18628 433 N 7 py Ryd( 5p) 0.00001 5.71178 434 N 7 pz Val( 2p) 0.62800 -0.22724 435 N 7 pz Ryd( 3p) 0.00272 2.32026 436 N 7 pz Ryd( 4p) 0.00020 3.00738 437 N 7 pz Ryd( 5p) 0.00001 5.68325 438 N 7 dxy Ryd( 3d) 0.00036 3.06586 439 N 7 dxy Ryd( 4d) 0.00016 4.18882 440 N 7 dxy Ryd( 5d) 0.00000 9.79624 441 N 7 dxz Ryd( 3d) 0.00070 3.55803 442 N 7 dxz Ryd( 4d) 0.00016 4.39253 443 N 7 dxz Ryd( 5d) 0.00000 9.92187 444 N 7 dyz Ryd( 3d) 0.00035 3.79628 445 N 7 dyz Ryd( 4d) 0.00020 4.49258 446 N 7 dyz Ryd( 5d) 0.00000 9.85749 447 N 7 dx2y2 Ryd( 3d) 0.00060 3.28556 448 N 7 dx2y2 Ryd( 4d) 0.00019 4.23831 449 N 7 dx2y2 Ryd( 5d) 0.00000 9.86724 450 N 7 dz2 Ryd( 3d) 0.00038 3.64986 451 N 7 dz2 Ryd( 4d) 0.00018 4.47776 452 N 7 dz2 Ryd( 5d) 0.00000 9.75642 453 N 7 f(0) Ryd( 4f) 0.00012 5.32599 454 N 7 f(0) Ryd( 5f) 0.00000 8.91992 455 N 7 f(c1) Ryd( 4f) 0.00006 5.32437 456 N 7 f(c1) Ryd( 5f) 0.00000 8.28983 457 N 7 f(s1) Ryd( 4f) 0.00005 5.73257 458 N 7 f(s1) Ryd( 5f) 0.00001 8.03885 459 N 7 f(c2) Ryd( 4f) 0.00004 5.20111 460 N 7 f(c2) Ryd( 5f) 0.00000 8.13441 461 N 7 f(s2) Ryd( 4f) 0.00007 5.16068 462 N 7 f(s2) Ryd( 5f) 0.00000 8.57847 463 N 7 f(c3) Ryd( 4f) 0.00005 5.05062 464 N 7 f(c3) Ryd( 5f) 0.00001 8.27102 465 N 7 f(s3) Ryd( 4f) 0.00009 4.84931 466 N 7 f(s3) Ryd( 5f) 0.00000 8.63539 467 N 7 g(0) Ryd( 5g) 0.00001 8.55818 468 N 7 g(c1) Ryd( 5g) 0.00001 8.38898 469 N 7 g(s1) Ryd( 5g) 0.00001 8.48484 470 N 7 g(c2) Ryd( 5g) 0.00000 8.58051 471 N 7 g(s2) Ryd( 5g) 0.00000 8.46137 472 N 7 g(c3) Ryd( 5g) 0.00000 8.53790 473 N 7 g(s3) Ryd( 5g) 0.00001 8.30383 474 N 7 g(c4) Ryd( 5g) 0.00000 8.26739 475 N 7 g(s4) Ryd( 5g) 0.00000 8.27660 476 O 8 s Cor( 1s) 1.00000 -19.08682 477 O 8 s Val( 2s) 0.91624 -0.79051 478 O 8 s Ryd( 3s) 0.00189 4.36144 479 O 8 s Ryd( 5s) 0.00001 11.91987 480 O 8 s Ryd( 4s) 0.00000 11.44819 481 O 8 s Ryd( 6s) 0.00000 48.74892 482 O 8 s Ryd( 7s) 0.00000 230.62502 483 O 8 px Val( 2p) 0.76235 -0.23309 484 O 8 px Ryd( 3p) 0.00172 0.96393 485 O 8 px Ryd( 4p) 0.00005 2.69750 486 O 8 px Ryd( 5p) 0.00000 5.22890 487 O 8 py Val( 2p) 0.76941 -0.23272 488 O 8 py Ryd( 3p) 0.00222 0.89889 489 O 8 py Ryd( 4p) 0.00003 2.68342 490 O 8 py Ryd( 5p) 0.00000 5.17787 491 O 8 pz Val( 2p) 0.83907 -0.25278 492 O 8 pz Ryd( 3p) 0.00068 1.61048 493 O 8 pz Ryd( 4p) 0.00022 2.65929 494 O 8 pz Ryd( 5p) 0.00001 8.49338 495 O 8 dxy Ryd( 3d) 0.00008 1.52293 496 O 8 dxy Ryd( 4d) 0.00001 4.60688 497 O 8 dxy Ryd( 5d) 0.00000 12.61769 498 O 8 dxz Ryd( 3d) 0.00326 1.62616 499 O 8 dxz Ryd( 4d) 0.00002 4.68989 500 O 8 dxz Ryd( 5d) 0.00000 12.23126 501 O 8 dyz Ryd( 3d) 0.00324 1.60546 502 O 8 dyz Ryd( 4d) 0.00002 4.63175 503 O 8 dyz Ryd( 5d) 0.00000 12.20993 504 O 8 dx2y2 Ryd( 3d) 0.00006 1.43598 505 O 8 dx2y2 Ryd( 4d) 0.00004 4.48286 506 O 8 dx2y2 Ryd( 5d) 0.00000 12.62459 507 O 8 dz2 Ryd( 3d) 0.00276 1.82788 508 O 8 dz2 Ryd( 4d) 0.00004 4.79531 509 O 8 dz2 Ryd( 5d) 0.00000 12.56310 510 O 8 f(0) Ryd( 4f) 0.00024 4.72842 511 O 8 f(0) Ryd( 5f) 0.00000 11.46750 512 O 8 f(c1) Ryd( 4f) 0.00026 3.94997 513 O 8 f(c1) Ryd( 5f) 0.00000 11.66824 514 O 8 f(s1) Ryd( 4f) 0.00026 3.89841 515 O 8 f(s1) Ryd( 5f) 0.00000 11.67591 516 O 8 f(c2) Ryd( 4f) 0.00001 3.83522 517 O 8 f(c2) Ryd( 5f) 0.00000 11.76514 518 O 8 f(s2) Ryd( 4f) 0.00001 3.95097 519 O 8 f(s2) Ryd( 5f) 0.00000 11.78997 520 O 8 f(c3) Ryd( 4f) 0.00000 3.62625 521 O 8 f(c3) Ryd( 5f) 0.00000 11.73899 522 O 8 f(s3) Ryd( 4f) 0.00000 3.60959 523 O 8 f(s3) Ryd( 5f) 0.00000 11.72694 524 O 8 g(0) Ryd( 5g) 0.00000 10.32411 525 O 8 g(c1) Ryd( 5g) 0.00000 9.94086 526 O 8 g(s1) Ryd( 5g) 0.00000 9.91780 527 O 8 g(c2) Ryd( 5g) 0.00000 9.68158 528 O 8 g(s2) Ryd( 5g) 0.00000 9.69500 529 O 8 g(c3) Ryd( 5g) 0.00000 9.64978 530 O 8 g(s3) Ryd( 5g) 0.00000 9.66001 531 O 8 g(c4) Ryd( 5g) 0.00000 9.63209 532 O 8 g(s4) Ryd( 5g) 0.00000 9.63865 533 N 9 s Cor( 1s) 0.99999 -14.37534 534 N 9 s Val( 2s) 0.66541 -0.50734 535 N 9 s Ryd( 3s) 0.00091 4.28758 536 N 9 s Ryd( 5s) 0.00002 12.23453 537 N 9 s Ryd( 4s) 0.00000 9.32239 538 N 9 s Ryd( 6s) 0.00000 29.08835 539 N 9 s Ryd( 7s) 0.00000 180.97364 540 N 9 px Val( 2p) 0.64835 -0.22121 541 N 9 px Ryd( 3p) 0.00186 2.65859 542 N 9 px Ryd( 4p) 0.00016 3.22093 543 N 9 px Ryd( 5p) 0.00001 6.02814 544 N 9 py Val( 2p) 0.62348 -0.21472 545 N 9 py Ryd( 3p) 0.00160 2.26419 546 N 9 py Ryd( 4p) 0.00011 2.93536 547 N 9 py Ryd( 5p) 0.00001 5.49852 548 N 9 pz Val( 2p) 0.83140 -0.26217 549 N 9 pz Ryd( 3p) 0.00401 1.86906 550 N 9 pz Ryd( 4p) 0.00015 2.80546 551 N 9 pz Ryd( 5p) 0.00001 6.30335 552 N 9 dxy Ryd( 3d) 0.00079 3.94311 553 N 9 dxy Ryd( 4d) 0.00015 4.74195 554 N 9 dxy Ryd( 5d) 0.00000 9.80880 555 N 9 dxz Ryd( 3d) 0.00077 3.45267 556 N 9 dxz Ryd( 4d) 0.00014 4.44322 557 N 9 dxz Ryd( 5d) 0.00000 9.97321 558 N 9 dyz Ryd( 3d) 0.00046 3.01599 559 N 9 dyz Ryd( 4d) 0.00019 4.12827 560 N 9 dyz Ryd( 5d) 0.00000 9.83845 561 N 9 dx2y2 Ryd( 3d) 0.00019 3.56132 562 N 9 dx2y2 Ryd( 4d) 0.00022 4.47272 563 N 9 dx2y2 Ryd( 5d) 0.00000 9.85843 564 N 9 dz2 Ryd( 3d) 0.00048 2.98149 565 N 9 dz2 Ryd( 4d) 0.00013 4.17148 566 N 9 dz2 Ryd( 5d) 0.00000 9.90873 567 N 9 f(0) Ryd( 4f) 0.00011 4.78653 568 N 9 f(0) Ryd( 5f) 0.00000 8.72786 569 N 9 f(c1) Ryd( 4f) 0.00010 4.95914 570 N 9 f(c1) Ryd( 5f) 0.00000 8.66615 571 N 9 f(s1) Ryd( 4f) 0.00004 4.83393 572 N 9 f(s1) Ryd( 5f) 0.00000 8.40414 573 N 9 f(c2) Ryd( 4f) 0.00003 5.00480 574 N 9 f(c2) Ryd( 5f) 0.00000 8.28023 575 N 9 f(s2) Ryd( 4f) 0.00004 5.33574 576 N 9 f(s2) Ryd( 5f) 0.00001 8.09084 577 N 9 f(c3) Ryd( 4f) 0.00012 5.57814 578 N 9 f(c3) Ryd( 5f) 0.00001 9.01066 579 N 9 f(s3) Ryd( 4f) 0.00008 5.66776 580 N 9 f(s3) Ryd( 5f) 0.00001 8.40373 581 N 9 g(0) Ryd( 5g) 0.00001 8.27173 582 N 9 g(c1) Ryd( 5g) 0.00001 8.40354 583 N 9 g(s1) Ryd( 5g) 0.00000 8.24514 584 N 9 g(c2) Ryd( 5g) 0.00000 8.28205 585 N 9 g(s2) Ryd( 5g) 0.00000 8.45391 586 N 9 g(c3) Ryd( 5g) 0.00001 8.50101 587 N 9 g(s3) Ryd( 5g) 0.00000 8.53116 588 N 9 g(c4) Ryd( 5g) 0.00001 8.62833 589 N 9 g(s4) Ryd( 5g) 0.00001 8.65550 590 C 10 s Cor( 1s) 0.99999 -10.25158 591 C 10 s Val( 2s) 0.52301 -0.24617 592 C 10 s Ryd( 3s) 0.00072 3.69349 593 C 10 s Ryd( 4s) 0.00001 4.96389 594 C 10 s Ryd( 6s) 0.00000 14.57857 595 C 10 s Ryd( 5s) 0.00000 13.96509 596 C 10 s Ryd( 7s) 0.00000 125.84142 597 C 10 px Val( 2p) 0.61074 -0.12333 598 C 10 px Ryd( 4p) 0.00146 1.19711 599 C 10 px Ryd( 3p) 0.00022 1.39251 600 C 10 px Ryd( 5p) 0.00000 4.83421 601 C 10 py Val( 2p) 0.53783 -0.10283 602 C 10 py Ryd( 4p) 0.00083 1.18619 603 C 10 py Ryd( 3p) 0.00008 1.10733 604 C 10 py Ryd( 5p) 0.00001 5.77190 605 C 10 pz Val( 2p) 0.41898 -0.06866 606 C 10 pz Ryd( 4p) 0.00084 1.51000 607 C 10 pz Ryd( 3p) 0.00006 1.19739 608 C 10 pz Ryd( 5p) 0.00001 6.24575 609 C 10 dxy Ryd( 4d) 0.00055 3.89449 610 C 10 dxy Ryd( 3d) 0.00007 2.93559 611 C 10 dxy Ryd( 5d) 0.00000 8.35361 612 C 10 dxz Ryd( 4d) 0.00010 3.53991 613 C 10 dxz Ryd( 3d) 0.00027 2.45662 614 C 10 dxz Ryd( 5d) 0.00000 6.91667 615 C 10 dyz Ryd( 4d) 0.00055 4.73748 616 C 10 dyz Ryd( 3d) 0.00010 4.48982 617 C 10 dyz Ryd( 5d) 0.00001 7.39960 618 C 10 dx2y2 Ryd( 4d) 0.00026 3.84079 619 C 10 dx2y2 Ryd( 3d) 0.00031 3.36674 620 C 10 dx2y2 Ryd( 5d) 0.00000 7.34254 621 C 10 dz2 Ryd( 4d) 0.00047 4.04896 622 C 10 dz2 Ryd( 3d) 0.00022 3.38662 623 C 10 dz2 Ryd( 5d) 0.00000 8.33462 624 C 10 f(0) Ryd( 4f) 0.00011 4.10715 625 C 10 f(0) Ryd( 5f) 0.00001 8.03995 626 C 10 f(c1) Ryd( 4f) 0.00009 3.70374 627 C 10 f(c1) Ryd( 5f) 0.00001 7.37846 628 C 10 f(s1) Ryd( 4f) 0.00035 4.12191 629 C 10 f(s1) Ryd( 5f) 0.00001 7.90146 630 C 10 f(c2) Ryd( 4f) 0.00003 3.47593 631 C 10 f(c2) Ryd( 5f) 0.00000 7.79643 632 C 10 f(s2) Ryd( 4f) 0.00007 3.73952 633 C 10 f(s2) Ryd( 5f) 0.00001 8.06415 634 C 10 f(c3) Ryd( 4f) 0.00002 3.49113 635 C 10 f(c3) Ryd( 5f) 0.00000 8.69893 636 C 10 f(s3) Ryd( 4f) 0.00019 4.10711 637 C 10 f(s3) Ryd( 5f) 0.00001 8.03714 638 C 10 g(0) Ryd( 5g) 0.00004 6.33718 639 C 10 g(c1) Ryd( 5g) 0.00001 6.02828 640 C 10 g(s1) Ryd( 5g) 0.00010 6.43907 641 C 10 g(c2) Ryd( 5g) 0.00004 6.29400 642 C 10 g(s2) Ryd( 5g) 0.00007 6.18463 643 C 10 g(c3) Ryd( 5g) 0.00000 6.21653 644 C 10 g(s3) Ryd( 5g) 0.00004 6.04577 645 C 10 g(c4) Ryd( 5g) 0.00008 6.14581 646 C 10 g(s4) Ryd( 5g) 0.00007 5.93078 647 H 11 s Val( 1s) 0.37942 0.02233 648 H 11 s Ryd( 3s) 0.00082 1.51487 649 H 11 s Ryd( 2s) 0.00006 1.13995 650 H 11 s Ryd( 4s) 0.00000 6.45575 651 H 11 px Ryd( 2p) 0.00022 4.03389 652 H 11 px Ryd( 3p) 0.00006 5.67851 653 H 11 px Ryd( 4p) 0.00001 8.74441 654 H 11 py Ryd( 2p) 0.00016 3.27537 655 H 11 py Ryd( 3p) 0.00003 5.14122 656 H 11 py Ryd( 4p) 0.00000 8.38383 657 H 11 pz Ryd( 2p) 0.00012 2.53934 658 H 11 pz Ryd( 3p) 0.00003 3.76577 659 H 11 pz Ryd( 4p) 0.00001 7.80417 660 H 11 dxy Ryd( 3d) 0.00004 4.73456 661 H 11 dxy Ryd( 4d) 0.00000 10.45482 662 H 11 dxz Ryd( 3d) 0.00006 3.87302 663 H 11 dxz Ryd( 4d) 0.00000 9.43798 664 H 11 dyz Ryd( 3d) 0.00002 3.93662 665 H 11 dyz Ryd( 4d) 0.00000 9.24469 666 H 11 dx2y2 Ryd( 3d) 0.00006 4.34278 667 H 11 dx2y2 Ryd( 4d) 0.00000 9.81819 668 H 11 dz2 Ryd( 3d) 0.00002 3.91724 669 H 11 dz2 Ryd( 4d) 0.00000 9.54645 670 H 11 f(0) Ryd( 4f) 0.00000 7.16621 671 H 11 f(c1) Ryd( 4f) 0.00001 7.57738 672 H 11 f(s1) Ryd( 4f) 0.00001 7.31636 673 H 11 f(c2) Ryd( 4f) 0.00000 7.79296 674 H 11 f(s2) Ryd( 4f) 0.00000 7.36706 675 H 11 f(c3) Ryd( 4f) 0.00001 7.56538 676 H 11 f(s3) Ryd( 4f) 0.00002 7.93530 677 H 12 s Val( 1s) 0.40163 -0.01273 678 H 12 s Ryd( 2s) 0.00046 1.26758 679 H 12 s Ryd( 3s) 0.00006 1.31483 680 H 12 s Ryd( 4s) 0.00000 6.29867 681 H 12 px Ryd( 2p) 0.00027 3.93996 682 H 12 px Ryd( 3p) 0.00001 5.26872 683 H 12 px Ryd( 4p) 0.00001 8.60028 684 H 12 py Ryd( 2p) 0.00014 3.25770 685 H 12 py Ryd( 3p) 0.00003 4.65579 686 H 12 py Ryd( 4p) 0.00001 8.06511 687 H 12 pz Ryd( 2p) 0.00005 2.80845 688 H 12 pz Ryd( 3p) 0.00004 3.47469 689 H 12 pz Ryd( 4p) 0.00001 7.60513 690 H 12 dxy Ryd( 3d) 0.00003 4.72474 691 H 12 dxy Ryd( 4d) 0.00000 10.59993 692 H 12 dxz Ryd( 3d) 0.00006 3.87158 693 H 12 dxz Ryd( 4d) 0.00000 9.46660 694 H 12 dyz Ryd( 3d) 0.00002 3.86818 695 H 12 dyz Ryd( 4d) 0.00000 9.33297 696 H 12 dx2y2 Ryd( 3d) 0.00006 4.32778 697 H 12 dx2y2 Ryd( 4d) 0.00000 9.93043 698 H 12 dz2 Ryd( 3d) 0.00002 3.85115 699 H 12 dz2 Ryd( 4d) 0.00000 9.62978 700 H 12 f(0) Ryd( 4f) 0.00000 7.18863 701 H 12 f(c1) Ryd( 4f) 0.00001 7.58036 702 H 12 f(s1) Ryd( 4f) 0.00001 7.29651 703 H 12 f(c2) Ryd( 4f) 0.00000 7.78881 704 H 12 f(s2) Ryd( 4f) 0.00001 7.39295 705 H 12 f(c3) Ryd( 4f) 0.00001 7.61721 706 H 12 f(s3) Ryd( 4f) 0.00002 7.96632 707 C 13 s Cor( 1s) 0.99999 -10.25466 708 C 13 s Val( 2s) 0.52055 -0.24754 709 C 13 s Ryd( 3s) 0.00093 3.55579 710 C 13 s Ryd( 4s) 0.00001 4.79836 711 C 13 s Ryd( 6s) 0.00000 14.34738 712 C 13 s Ryd( 5s) 0.00000 12.12898 713 C 13 s Ryd( 7s) 0.00000 127.05307 714 C 13 px Val( 2p) 0.51442 -0.10532 715 C 13 px Ryd( 3p) 0.00093 1.14364 716 C 13 px Ryd( 4p) 0.00007 1.33877 717 C 13 px Ryd( 5p) 0.00001 5.27183 718 C 13 py Val( 2p) 0.49097 -0.09026 719 C 13 py Ryd( 3p) 0.00092 1.47419 720 C 13 py Ryd( 4p) 0.00005 1.39816 721 C 13 py Ryd( 5p) 0.00001 5.56267 722 C 13 pz Val( 2p) 0.56589 -0.11235 723 C 13 pz Ryd( 3p) 0.00111 1.23666 724 C 13 pz Ryd( 4p) 0.00014 1.45163 725 C 13 pz Ryd( 5p) 0.00001 5.26540 726 C 13 dxy Ryd( 4d) 0.00057 4.35200 727 C 13 dxy Ryd( 3d) 0.00013 3.46108 728 C 13 dxy Ryd( 5d) 0.00001 8.11030 729 C 13 dxz Ryd( 4d) 0.00013 3.95955 730 C 13 dxz Ryd( 3d) 0.00029 2.69521 731 C 13 dxz Ryd( 5d) 0.00000 7.18418 732 C 13 dyz Ryd( 4d) 0.00046 4.61411 733 C 13 dyz Ryd( 3d) 0.00010 4.33206 734 C 13 dyz Ryd( 5d) 0.00000 7.86178 735 C 13 dx2y2 Ryd( 4d) 0.00020 4.07576 736 C 13 dx2y2 Ryd( 3d) 0.00020 2.55973 737 C 13 dx2y2 Ryd( 5d) 0.00000 7.54426 738 C 13 dz2 Ryd( 4d) 0.00038 4.11070 739 C 13 dz2 Ryd( 3d) 0.00018 3.14326 740 C 13 dz2 Ryd( 5d) 0.00000 7.79364 741 C 13 f(0) Ryd( 4f) 0.00005 3.78423 742 C 13 f(0) Ryd( 5f) 0.00001 8.15274 743 C 13 f(c1) Ryd( 4f) 0.00005 3.68925 744 C 13 f(c1) Ryd( 5f) 0.00001 8.01605 745 C 13 f(s1) Ryd( 4f) 0.00031 4.12545 746 C 13 f(s1) Ryd( 5f) 0.00001 7.68128 747 C 13 f(c2) Ryd( 4f) 0.00005 3.63441 748 C 13 f(c2) Ryd( 5f) 0.00000 7.99040 749 C 13 f(s2) Ryd( 4f) 0.00010 3.80818 750 C 13 f(s2) Ryd( 5f) 0.00001 8.06025 751 C 13 f(c3) Ryd( 4f) 0.00008 3.76162 752 C 13 f(c3) Ryd( 5f) 0.00001 8.27451 753 C 13 f(s3) Ryd( 4f) 0.00022 4.06339 754 C 13 f(s3) Ryd( 5f) 0.00001 7.69847 755 C 13 g(0) Ryd( 5g) 0.00004 6.18080 756 C 13 g(c1) Ryd( 5g) 0.00002 6.09788 757 C 13 g(s1) Ryd( 5g) 0.00009 6.23078 758 C 13 g(c2) Ryd( 5g) 0.00005 6.08454 759 C 13 g(s2) Ryd( 5g) 0.00007 6.20556 760 C 13 g(c3) Ryd( 5g) 0.00002 6.25667 761 C 13 g(s3) Ryd( 5g) 0.00003 6.12241 762 C 13 g(c4) Ryd( 5g) 0.00007 6.23446 763 C 13 g(s4) Ryd( 5g) 0.00005 6.25120 764 H 14 s Val( 1s) 0.40281 -0.01609 765 H 14 s Ryd( 3s) 0.00036 1.43426 766 H 14 s Ryd( 2s) 0.00010 1.10608 767 H 14 s Ryd( 4s) 0.00000 6.70264 768 H 14 px Ryd( 2p) 0.00022 4.29272 769 H 14 px Ryd( 3p) 0.00005 7.00166 770 H 14 px Ryd( 4p) 0.00001 8.91904 771 H 14 py Ryd( 2p) 0.00008 3.32959 772 H 14 py Ryd( 3p) 0.00003 4.30303 773 H 14 py Ryd( 4p) 0.00001 7.89382 774 H 14 pz Ryd( 2p) 0.00011 3.03510 775 H 14 pz Ryd( 3p) 0.00003 3.71002 776 H 14 pz Ryd( 4p) 0.00001 7.71321 777 H 14 dxy Ryd( 3d) 0.00004 4.62905 778 H 14 dxy Ryd( 4d) 0.00000 10.15527 779 H 14 dxz Ryd( 3d) 0.00006 4.13301 780 H 14 dxz Ryd( 4d) 0.00000 9.39312 781 H 14 dyz Ryd( 3d) 0.00001 3.72991 782 H 14 dyz Ryd( 4d) 0.00000 9.12292 783 H 14 dx2y2 Ryd( 3d) 0.00007 4.46401 784 H 14 dx2y2 Ryd( 4d) 0.00000 9.77768 785 H 14 dz2 Ryd( 3d) 0.00002 4.01871 786 H 14 dz2 Ryd( 4d) 0.00000 9.38714 787 H 14 f(0) Ryd( 4f) 0.00000 7.20929 788 H 14 f(c1) Ryd( 4f) 0.00001 7.68212 789 H 14 f(s1) Ryd( 4f) 0.00000 7.20233 790 H 14 f(c2) Ryd( 4f) 0.00000 7.64112 791 H 14 f(s2) Ryd( 4f) 0.00000 7.52111 792 H 14 f(c3) Ryd( 4f) 0.00001 7.58674 793 H 14 f(s3) Ryd( 4f) 0.00002 7.91728 794 H 15 s Val( 1s) 0.38896 -0.00151 795 H 15 s Ryd( 3s) 0.00039 1.27822 796 H 15 s Ryd( 2s) 0.00009 1.25024 797 H 15 s Ryd( 4s) 0.00000 6.52135 798 H 15 px Ryd( 2p) 0.00007 2.62768 799 H 15 px Ryd( 3p) 0.00002 3.55552 800 H 15 px Ryd( 4p) 0.00001 7.81923 801 H 15 py Ryd( 2p) 0.00014 2.99564 802 H 15 py Ryd( 3p) 0.00003 4.31689 803 H 15 py Ryd( 4p) 0.00001 8.08632 804 H 15 pz Ryd( 2p) 0.00026 4.08697 805 H 15 pz Ryd( 3p) 0.00003 6.28608 806 H 15 pz Ryd( 4p) 0.00001 9.02208 807 H 15 dxy Ryd( 3d) 0.00001 3.60859 808 H 15 dxy Ryd( 4d) 0.00000 9.25008 809 H 15 dxz Ryd( 3d) 0.00005 3.97004 810 H 15 dxz Ryd( 4d) 0.00000 9.70867 811 H 15 dyz Ryd( 3d) 0.00004 4.58389 812 H 15 dyz Ryd( 4d) 0.00000 10.39681 813 H 15 dx2y2 Ryd( 3d) 0.00004 3.46885 814 H 15 dx2y2 Ryd( 4d) 0.00000 9.17179 815 H 15 dz2 Ryd( 3d) 0.00005 4.63306 816 H 15 dz2 Ryd( 4d) 0.00000 10.36783 817 H 15 f(0) Ryd( 4f) 0.00001 7.68850 818 H 15 f(c1) Ryd( 4f) 0.00001 7.74012 819 H 15 f(s1) Ryd( 4f) 0.00002 7.96953 820 H 15 f(c2) Ryd( 4f) 0.00001 7.51199 821 H 15 f(s2) Ryd( 4f) 0.00000 7.52962 822 H 15 f(c3) Ryd( 4f) 0.00000 7.18499 823 H 15 f(s3) Ryd( 4f) 0.00000 7.24481 824 C 16 s Cor( 1s) 0.99999 -10.23139 825 C 16 s Val( 2s) 0.55382 -0.24453 826 C 16 s Ryd( 3s) 0.00048 3.63958 827 C 16 s Ryd( 4s) 0.00001 3.75178 828 C 16 s Ryd( 5s) 0.00000 15.13003 829 C 16 s Ryd( 6s) 0.00000 16.65720 830 C 16 s Ryd( 7s) 0.00000 123.40576 831 C 16 px Val( 2p) 0.59462 -0.11077 832 C 16 px Ryd( 3p) 0.00116 0.91618 833 C 16 px Ryd( 4p) 0.00017 1.07876 834 C 16 px Ryd( 5p) 0.00001 4.96467 835 C 16 py Val( 2p) 0.45533 -0.07915 836 C 16 py Ryd( 3p) 0.00075 1.08206 837 C 16 py Ryd( 4p) 0.00014 1.35858 838 C 16 py Ryd( 5p) 0.00000 5.59241 839 C 16 pz Val( 2p) 0.57236 -0.10650 840 C 16 pz Ryd( 3p) 0.00082 0.88350 841 C 16 pz Ryd( 4p) 0.00002 1.13546 842 C 16 pz Ryd( 5p) 0.00000 5.12242 843 C 16 dxy Ryd( 4d) 0.00049 3.35172 844 C 16 dxy Ryd( 3d) 0.00009 2.69767 845 C 16 dxy Ryd( 5d) 0.00000 7.96379 846 C 16 dxz Ryd( 4d) 0.00046 3.14541 847 C 16 dxz Ryd( 3d) 0.00006 2.92739 848 C 16 dxz Ryd( 5d) 0.00000 7.60263 849 C 16 dyz Ryd( 4d) 0.00057 3.56505 850 C 16 dyz Ryd( 3d) 0.00008 3.32961 851 C 16 dyz Ryd( 5d) 0.00000 7.85740 852 C 16 dx2y2 Ryd( 4d) 0.00038 3.34624 853 C 16 dx2y2 Ryd( 3d) 0.00011 3.06831 854 C 16 dx2y2 Ryd( 5d) 0.00000 7.52821 855 C 16 dz2 Ryd( 4d) 0.00042 3.29852 856 C 16 dz2 Ryd( 3d) 0.00006 2.86090 857 C 16 dz2 Ryd( 5d) 0.00000 7.70897 858 C 16 f(0) Ryd( 4f) 0.00009 3.38645 859 C 16 f(0) Ryd( 5f) 0.00000 8.42448 860 C 16 f(c1) Ryd( 4f) 0.00012 3.73853 861 C 16 f(c1) Ryd( 5f) 0.00000 8.51112 862 C 16 f(s1) Ryd( 4f) 0.00004 3.51672 863 C 16 f(s1) Ryd( 5f) 0.00001 8.19767 864 C 16 f(c2) Ryd( 4f) 0.00008 3.24542 865 C 16 f(c2) Ryd( 5f) 0.00000 8.39687 866 C 16 f(s2) Ryd( 4f) 0.00014 3.57489 867 C 16 f(s2) Ryd( 5f) 0.00001 8.36295 868 C 16 f(c3) Ryd( 4f) 0.00003 3.54145 869 C 16 f(c3) Ryd( 5f) 0.00001 8.47999 870 C 16 f(s3) Ryd( 4f) 0.00017 3.55498 871 C 16 f(s3) Ryd( 5f) 0.00001 7.96391 872 C 16 g(0) Ryd( 5g) 0.00005 6.01393 873 C 16 g(c1) Ryd( 5g) 0.00009 6.10855 874 C 16 g(s1) Ryd( 5g) 0.00005 6.23979 875 C 16 g(c2) Ryd( 5g) 0.00004 6.10272 876 C 16 g(s2) Ryd( 5g) 0.00008 6.11624 877 C 16 g(c3) Ryd( 5g) 0.00005 6.14358 878 C 16 g(s3) Ryd( 5g) 0.00007 6.22154 879 C 16 g(c4) Ryd( 5g) 0.00005 6.09663 880 C 16 g(s4) Ryd( 5g) 0.00005 6.18609 881 H 17 s Val( 1s) 0.38757 0.02641 882 H 17 s Ryd( 3s) 0.00062 1.25115 883 H 17 s Ryd( 2s) 0.00007 1.00108 884 H 17 s Ryd( 4s) 0.00000 6.44043 885 H 17 px Ryd( 2p) 0.00014 3.18463 886 H 17 px Ryd( 3p) 0.00004 4.62919 887 H 17 px Ryd( 4p) 0.00001 8.44507 888 H 17 py Ryd( 2p) 0.00011 3.08007 889 H 17 py Ryd( 3p) 0.00002 4.57578 890 H 17 py Ryd( 4p) 0.00000 8.42795 891 H 17 pz Ryd( 2p) 0.00019 2.88589 892 H 17 pz Ryd( 3p) 0.00003 4.30443 893 H 17 pz Ryd( 4p) 0.00000 8.29076 894 H 17 dxy Ryd( 3d) 0.00004 4.30347 895 H 17 dxy Ryd( 4d) 0.00000 9.76218 896 H 17 dxz Ryd( 3d) 0.00002 4.02042 897 H 17 dxz Ryd( 4d) 0.00000 9.92678 898 H 17 dyz Ryd( 3d) 0.00003 4.09670 899 H 17 dyz Ryd( 4d) 0.00000 9.67716 900 H 17 dx2y2 Ryd( 3d) 0.00005 4.14901 901 H 17 dx2y2 Ryd( 4d) 0.00000 9.43925 902 H 17 dz2 Ryd( 3d) 0.00004 3.96831 903 H 17 dz2 Ryd( 4d) 0.00000 9.40389 904 H 17 f(0) Ryd( 4f) 0.00001 7.72268 905 H 17 f(c1) Ryd( 4f) 0.00001 7.52507 906 H 17 f(s1) Ryd( 4f) 0.00000 7.50308 907 H 17 f(c2) Ryd( 4f) 0.00000 7.42413 908 H 17 f(s2) Ryd( 4f) 0.00002 7.49963 909 H 17 f(c3) Ryd( 4f) 0.00000 7.56740 910 H 17 f(s3) Ryd( 4f) 0.00001 7.65569 911 H 18 s Val( 1s) 0.38390 0.03627 912 H 18 s Ryd( 3s) 0.00054 1.47266 913 H 18 s Ryd( 2s) 0.00006 1.02368 914 H 18 s Ryd( 4s) 0.00000 6.39834 915 H 18 px Ryd( 2p) 0.00023 2.33525 916 H 18 px Ryd( 3p) 0.00003 3.96624 917 H 18 px Ryd( 4p) 0.00001 8.15946 918 H 18 py Ryd( 2p) 0.00014 2.28538 919 H 18 py Ryd( 3p) 0.00004 3.75985 920 H 18 py Ryd( 4p) 0.00000 8.12201 921 H 18 pz Ryd( 2p) 0.00021 3.76756 922 H 18 pz Ryd( 3p) 0.00002 6.30067 923 H 18 pz Ryd( 4p) 0.00000 8.75014 924 H 18 dxy Ryd( 3d) 0.00002 3.48374 925 H 18 dxy Ryd( 4d) 0.00000 9.04883 926 H 18 dxz Ryd( 3d) 0.00005 4.45512 927 H 18 dxz Ryd( 4d) 0.00000 9.89282 928 H 18 dyz Ryd( 3d) 0.00005 4.26851 929 H 18 dyz Ryd( 4d) 0.00000 9.63397 930 H 18 dx2y2 Ryd( 3d) 0.00002 3.41422 931 H 18 dx2y2 Ryd( 4d) 0.00000 9.00512 932 H 18 dz2 Ryd( 3d) 0.00007 4.73952 933 H 18 dz2 Ryd( 4d) 0.00000 10.12319 934 H 18 f(0) Ryd( 4f) 0.00001 7.74367 935 H 18 f(c1) Ryd( 4f) 0.00002 7.86621 936 H 18 f(s1) Ryd( 4f) 0.00001 7.79634 937 H 18 f(c2) Ryd( 4f) 0.00000 7.59211 938 H 18 f(s2) Ryd( 4f) 0.00000 7.65458 939 H 18 f(c3) Ryd( 4f) 0.00000 7.15092 940 H 18 f(s3) Ryd( 4f) 0.00000 7.16179 941 H 19 s Val( 1s) 0.40878 -0.00154 942 H 19 s Ryd( 3s) 0.00042 1.31097 943 H 19 s Ryd( 2s) 0.00004 1.23796 944 H 19 s Ryd( 4s) 0.00000 5.86217 945 H 19 px Ryd( 2p) 0.00024 3.91132 946 H 19 px Ryd( 3p) 0.00002 5.36928 947 H 19 px Ryd( 4p) 0.00001 8.52395 948 H 19 py Ryd( 2p) 0.00009 3.11165 949 H 19 py Ryd( 3p) 0.00004 3.81926 950 H 19 py Ryd( 4p) 0.00001 8.16800 951 H 19 pz Ryd( 2p) 0.00005 2.66708 952 H 19 pz Ryd( 3p) 0.00002 3.16078 953 H 19 pz Ryd( 4p) 0.00001 7.75079 954 H 19 dxy Ryd( 3d) 0.00004 4.63753 955 H 19 dxy Ryd( 4d) 0.00000 10.31180 956 H 19 dxz Ryd( 3d) 0.00005 4.15048 957 H 19 dxz Ryd( 4d) 0.00000 9.52022 958 H 19 dyz Ryd( 3d) 0.00002 3.68296 959 H 19 dyz Ryd( 4d) 0.00000 9.14200 960 H 19 dx2y2 Ryd( 3d) 0.00005 4.50584 961 H 19 dx2y2 Ryd( 4d) 0.00000 10.02051 962 H 19 dz2 Ryd( 3d) 0.00002 3.73013 963 H 19 dz2 Ryd( 4d) 0.00000 9.43914 964 H 19 f(0) Ryd( 4f) 0.00000 7.18614 965 H 19 f(c1) Ryd( 4f) 0.00001 7.67637 966 H 19 f(s1) Ryd( 4f) 0.00000 7.20775 967 H 19 f(c2) Ryd( 4f) 0.00000 7.77709 968 H 19 f(s2) Ryd( 4f) 0.00000 7.51758 969 H 19 f(c3) Ryd( 4f) 0.00001 7.62248 970 H 19 f(s3) Ryd( 4f) 0.00002 8.01273 971 C 20 s Cor( 1s) 0.99999 -10.22212 972 C 20 s Val( 2s) 0.55445 -0.23748 973 C 20 s Ryd( 3s) 0.00041 2.98481 974 C 20 s Ryd( 4s) 0.00001 4.83565 975 C 20 s Ryd( 5s) 0.00000 13.22927 976 C 20 s Ryd( 6s) 0.00000 18.73776 977 C 20 s Ryd( 7s) 0.00000 122.59073 978 C 20 px Val( 2p) 0.49029 -0.07926 979 C 20 px Ryd( 3p) 0.00116 0.98366 980 C 20 px Ryd( 4p) 0.00014 1.25555 981 C 20 px Ryd( 5p) 0.00001 5.81645 982 C 20 py Val( 2p) 0.61283 -0.10620 983 C 20 py Ryd( 3p) 0.00079 0.86741 984 C 20 py Ryd( 4p) 0.00004 0.93561 985 C 20 py Ryd( 5p) 0.00001 5.16536 986 C 20 pz Val( 2p) 0.52161 -0.08422 987 C 20 pz Ryd( 3p) 0.00073 1.03278 988 C 20 pz Ryd( 4p) 0.00022 1.20911 989 C 20 pz Ryd( 5p) 0.00001 5.42995 990 C 20 dxy Ryd( 4d) 0.00042 3.25039 991 C 20 dxy Ryd( 3d) 0.00006 3.12624 992 C 20 dxy Ryd( 5d) 0.00000 7.74434 993 C 20 dxz Ryd( 4d) 0.00062 3.57894 994 C 20 dxz Ryd( 3d) 0.00007 3.67937 995 C 20 dxz Ryd( 5d) 0.00000 7.82266 996 C 20 dyz Ryd( 4d) 0.00018 2.96129 997 C 20 dyz Ryd( 3d) 0.00008 2.87856 998 C 20 dyz Ryd( 5d) 0.00000 7.05234 999 C 20 dx2y2 Ryd( 4d) 0.00057 3.24273 1000 C 20 dx2y2 Ryd( 3d) 0.00008 3.24754 1001 C 20 dx2y2 Ryd( 5d) 0.00000 7.60481 1002 C 20 dz2 Ryd( 4d) 0.00053 3.25004 1003 C 20 dz2 Ryd( 3d) 0.00006 2.93798 1004 C 20 dz2 Ryd( 5d) 0.00000 8.00603 1005 C 20 f(0) Ryd( 4f) 0.00017 3.60479 1006 C 20 f(0) Ryd( 5f) 0.00000 8.66603 1007 C 20 f(c1) Ryd( 4f) 0.00013 3.63567 1008 C 20 f(c1) Ryd( 5f) 0.00001 8.53537 1009 C 20 f(s1) Ryd( 4f) 0.00006 3.46057 1010 C 20 f(s1) Ryd( 5f) 0.00000 8.30732 1011 C 20 f(c2) Ryd( 4f) 0.00006 3.25841 1012 C 20 f(c2) Ryd( 5f) 0.00000 8.37532 1013 C 20 f(s2) Ryd( 4f) 0.00003 3.43670 1014 C 20 f(s2) Ryd( 5f) 0.00001 8.24103 1015 C 20 f(c3) Ryd( 4f) 0.00010 3.48488 1016 C 20 f(c3) Ryd( 5f) 0.00000 8.63755 1017 C 20 f(s3) Ryd( 4f) 0.00013 3.72023 1018 C 20 f(s3) Ryd( 5f) 0.00001 8.63916 1019 C 20 g(0) Ryd( 5g) 0.00008 6.10616 1020 C 20 g(c1) Ryd( 5g) 0.00008 6.21602 1021 C 20 g(s1) Ryd( 5g) 0.00005 5.99106 1022 C 20 g(c2) Ryd( 5g) 0.00004 6.25080 1023 C 20 g(s2) Ryd( 5g) 0.00004 6.09693 1024 C 20 g(c3) Ryd( 5g) 0.00004 6.23527 1025 C 20 g(s3) Ryd( 5g) 0.00004 6.19432 1026 C 20 g(c4) Ryd( 5g) 0.00007 6.06744 1027 C 20 g(s4) Ryd( 5g) 0.00008 6.14864 1028 H 21 s Val( 1s) 0.38863 0.03356 1029 H 21 s Ryd( 3s) 0.00046 1.34152 1030 H 21 s Ryd( 2s) 0.00011 0.98846 1031 H 21 s Ryd( 4s) 0.00000 6.36463 1032 H 21 px Ryd( 2p) 0.00013 2.43648 1033 H 21 px Ryd( 3p) 0.00004 3.81167 1034 H 21 px Ryd( 4p) 0.00001 8.14816 1035 H 21 py Ryd( 2p) 0.00024 4.07118 1036 H 21 py Ryd( 3p) 0.00002 6.54982 1037 H 21 py Ryd( 4p) 0.00000 8.93682 1038 H 21 pz Ryd( 2p) 0.00009 2.36256 1039 H 21 pz Ryd( 3p) 0.00003 3.36903 1040 H 21 pz Ryd( 4p) 0.00001 8.13049 1041 H 21 dxy Ryd( 3d) 0.00006 4.56208 1042 H 21 dxy Ryd( 4d) 0.00000 9.87612 1043 H 21 dxz Ryd( 3d) 0.00001 3.41906 1044 H 21 dxz Ryd( 4d) 0.00000 8.96950 1045 H 21 dyz Ryd( 3d) 0.00006 4.24504 1046 H 21 dyz Ryd( 4d) 0.00000 9.59862 1047 H 21 dx2y2 Ryd( 3d) 0.00004 4.56991 1048 H 21 dx2y2 Ryd( 4d) 0.00000 10.42179 1049 H 21 dz2 Ryd( 3d) 0.00002 3.72377 1050 H 21 dz2 Ryd( 4d) 0.00000 9.45444 1051 H 21 f(0) Ryd( 4f) 0.00000 7.20067 1052 H 21 f(c1) Ryd( 4f) 0.00000 7.06298 1053 H 21 f(s1) Ryd( 4f) 0.00001 7.83247 1054 H 21 f(c2) Ryd( 4f) 0.00000 7.49111 1055 H 21 f(s2) Ryd( 4f) 0.00000 7.74077 1056 H 21 f(c3) Ryd( 4f) 0.00002 7.86361 1057 H 21 f(s3) Ryd( 4f) 0.00001 7.74794 1058 H 22 s Val( 1s) 0.37999 0.04782 1059 H 22 s Ryd( 3s) 0.00102 1.30847 1060 H 22 s Ryd( 2s) 0.00018 1.13072 1061 H 22 s Ryd( 4s) 0.00001 6.15571 1062 H 22 px Ryd( 2p) 0.00022 3.31717 1063 H 22 px Ryd( 3p) 0.00004 5.70163 1064 H 22 px Ryd( 4p) 0.00001 8.60625 1065 H 22 py Ryd( 2p) 0.00022 2.83000 1066 H 22 py Ryd( 3p) 0.00003 4.78431 1067 H 22 py Ryd( 4p) 0.00000 8.34900 1068 H 22 pz Ryd( 2p) 0.00012 2.39549 1069 H 22 pz Ryd( 3p) 0.00002 3.69235 1070 H 22 pz Ryd( 4p) 0.00000 8.21083 1071 H 22 dxy Ryd( 3d) 0.00003 4.53625 1072 H 22 dxy Ryd( 4d) 0.00000 10.41619 1073 H 22 dxz Ryd( 3d) 0.00003 4.22966 1074 H 22 dxz Ryd( 4d) 0.00000 9.58020 1075 H 22 dyz Ryd( 3d) 0.00003 3.58376 1076 H 22 dyz Ryd( 4d) 0.00000 9.31022 1077 H 22 dx2y2 Ryd( 3d) 0.00006 4.45912 1078 H 22 dx2y2 Ryd( 4d) 0.00000 9.58341 1079 H 22 dz2 Ryd( 3d) 0.00002 3.79362 1080 H 22 dz2 Ryd( 4d) 0.00000 9.34568 1081 H 22 f(0) Ryd( 4f) 0.00001 7.39183 1082 H 22 f(c1) Ryd( 4f) 0.00001 7.53167 1083 H 22 f(s1) Ryd( 4f) 0.00000 7.32079 1084 H 22 f(c2) Ryd( 4f) 0.00000 7.74373 1085 H 22 f(s2) Ryd( 4f) 0.00001 7.40882 1086 H 22 f(c3) Ryd( 4f) 0.00001 7.65479 1087 H 22 f(s3) Ryd( 4f) 0.00002 7.89445 1088 H 23 s Val( 1s) 0.41007 0.00639 1089 H 23 s Ryd( 3s) 0.00046 1.30032 1090 H 23 s Ryd( 2s) 0.00006 1.08176 1091 H 23 s Ryd( 4s) 0.00000 5.99766 1092 H 23 px Ryd( 2p) 0.00007 2.79039 1093 H 23 px Ryd( 3p) 0.00004 3.40245 1094 H 23 px Ryd( 4p) 0.00001 7.89914 1095 H 23 py Ryd( 2p) 0.00006 2.56083 1096 H 23 py Ryd( 3p) 0.00001 3.27678 1097 H 23 py Ryd( 4p) 0.00001 7.75647 1098 H 23 pz Ryd( 2p) 0.00028 4.01620 1099 H 23 pz Ryd( 3p) 0.00002 6.06834 1100 H 23 pz Ryd( 4p) 0.00001 8.89732 1101 H 23 dxy Ryd( 3d) 0.00001 3.36713 1102 H 23 dxy Ryd( 4d) 0.00000 8.99007 1103 H 23 dxz Ryd( 3d) 0.00004 4.59230 1104 H 23 dxz Ryd( 4d) 0.00000 10.03157 1105 H 23 dyz Ryd( 3d) 0.00007 4.40937 1106 H 23 dyz Ryd( 4d) 0.00000 9.77836 1107 H 23 dx2y2 Ryd( 3d) 0.00001 3.34556 1108 H 23 dx2y2 Ryd( 4d) 0.00000 8.94326 1109 H 23 dz2 Ryd( 3d) 0.00005 5.04511 1110 H 23 dz2 Ryd( 4d) 0.00000 10.67155 1111 H 23 f(0) Ryd( 4f) 0.00002 7.85008 1112 H 23 f(c1) Ryd( 4f) 0.00001 7.87496 1113 H 23 f(s1) Ryd( 4f) 0.00001 7.73146 1114 H 23 f(c2) Ryd( 4f) 0.00000 7.70905 1115 H 23 f(s2) Ryd( 4f) 0.00000 7.75720 1116 H 23 f(c3) Ryd( 4f) 0.00000 7.03826 1117 H 23 f(s3) Ryd( 4f) 0.00000 7.05744 1118 C 24 s Cor( 1s) 0.99999 -10.25459 1119 C 24 s Val( 2s) 0.52456 -0.25077 1120 C 24 s Ryd( 3s) 0.00138 3.51287 1121 C 24 s Ryd( 4s) 0.00002 4.08563 1122 C 24 s Ryd( 6s) 0.00000 15.48337 1123 C 24 s Ryd( 5s) 0.00000 12.90591 1124 C 24 s Ryd( 7s) 0.00000 126.57109 1125 C 24 px Val( 2p) 0.51437 -0.10071 1126 C 24 px Ryd( 4p) 0.00171 1.26620 1127 C 24 px Ryd( 3p) 0.00023 1.49570 1128 C 24 px Ryd( 5p) 0.00001 5.24959 1129 C 24 py Val( 2p) 0.49893 -0.08905 1130 C 24 py Ryd( 4p) 0.00094 1.57999 1131 C 24 py Ryd( 3p) 0.00007 1.22635 1132 C 24 py Ryd( 5p) 0.00001 6.06721 1133 C 24 pz Val( 2p) 0.55415 -0.11314 1134 C 24 pz Ryd( 4p) 0.00091 1.16917 1135 C 24 pz Ryd( 3p) 0.00004 1.23469 1136 C 24 pz Ryd( 5p) 0.00001 5.25704 1137 C 24 dxy Ryd( 4d) 0.00039 3.90473 1138 C 24 dxy Ryd( 3d) 0.00023 3.28402 1139 C 24 dxy Ryd( 5d) 0.00000 8.05343 1140 C 24 dxz Ryd( 4d) 0.00044 3.89200 1141 C 24 dxz Ryd( 3d) 0.00022 3.43687 1142 C 24 dxz Ryd( 5d) 0.00000 7.57731 1143 C 24 dyz Ryd( 4d) 0.00031 4.04784 1144 C 24 dyz Ryd( 3d) 0.00022 3.49891 1145 C 24 dyz Ryd( 5d) 0.00000 7.09388 1146 C 24 dx2y2 Ryd( 4d) 0.00037 4.26382 1147 C 24 dx2y2 Ryd( 3d) 0.00017 3.53558 1148 C 24 dx2y2 Ryd( 5d) 0.00000 7.47859 1149 C 24 dz2 Ryd( 4d) 0.00044 3.94266 1150 C 24 dz2 Ryd( 3d) 0.00017 3.00938 1151 C 24 dz2 Ryd( 5d) 0.00000 8.13271 1152 C 24 f(0) Ryd( 4f) 0.00019 3.81274 1153 C 24 f(0) Ryd( 5f) 0.00001 8.28130 1154 C 24 f(c1) Ryd( 4f) 0.00014 3.94774 1155 C 24 f(c1) Ryd( 5f) 0.00001 8.03981 1156 C 24 f(s1) Ryd( 4f) 0.00005 3.80862 1157 C 24 f(s1) Ryd( 5f) 0.00001 7.96284 1158 C 24 f(c2) Ryd( 4f) 0.00005 3.54686 1159 C 24 f(c2) Ryd( 5f) 0.00001 7.79473 1160 C 24 f(s2) Ryd( 4f) 0.00012 3.54999 1161 C 24 f(s2) Ryd( 5f) 0.00000 8.10162 1162 C 24 f(c3) Ryd( 4f) 0.00006 3.96159 1163 C 24 f(c3) Ryd( 5f) 0.00001 8.07040 1164 C 24 f(s3) Ryd( 4f) 0.00030 4.02208 1165 C 24 f(s3) Ryd( 5f) 0.00001 7.47642 1166 C 24 g(0) Ryd( 5g) 0.00008 6.12599 1167 C 24 g(c1) Ryd( 5g) 0.00008 6.14027 1168 C 24 g(s1) Ryd( 5g) 0.00004 6.15070 1169 C 24 g(c2) Ryd( 5g) 0.00003 6.12183 1170 C 24 g(s2) Ryd( 5g) 0.00005 6.21853 1171 C 24 g(c3) Ryd( 5g) 0.00002 6.20494 1172 C 24 g(s3) Ryd( 5g) 0.00006 6.29737 1173 C 24 g(c4) Ryd( 5g) 0.00006 6.15958 1174 C 24 g(s4) Ryd( 5g) 0.00006 6.22481 1175 H 25 s Val( 1s) 0.38129 0.01852 1176 H 25 s Ryd( 3s) 0.00077 1.70822 1177 H 25 s Ryd( 2s) 0.00007 1.09649 1178 H 25 s Ryd( 4s) 0.00001 6.28579 1179 H 25 px Ryd( 2p) 0.00019 2.63120 1180 H 25 px Ryd( 3p) 0.00004 3.99325 1181 H 25 px Ryd( 4p) 0.00001 8.03414 1182 H 25 py Ryd( 2p) 0.00023 2.32098 1183 H 25 py Ryd( 3p) 0.00003 3.84489 1184 H 25 py Ryd( 4p) 0.00001 7.82495 1185 H 25 pz Ryd( 2p) 0.00018 4.45024 1186 H 25 pz Ryd( 3p) 0.00005 6.95172 1187 H 25 pz Ryd( 4p) 0.00000 9.21398 1188 H 25 dxy Ryd( 3d) 0.00001 3.42567 1189 H 25 dxy Ryd( 4d) 0.00000 8.97533 1190 H 25 dxz Ryd( 3d) 0.00006 4.49943 1191 H 25 dxz Ryd( 4d) 0.00000 9.98416 1192 H 25 dyz Ryd( 3d) 0.00006 4.36375 1193 H 25 dyz Ryd( 4d) 0.00000 9.54683 1194 H 25 dx2y2 Ryd( 3d) 0.00002 3.41008 1195 H 25 dx2y2 Ryd( 4d) 0.00000 8.99845 1196 H 25 dz2 Ryd( 3d) 0.00007 5.11277 1197 H 25 dz2 Ryd( 4d) 0.00001 10.40994 1198 H 25 f(0) Ryd( 4f) 0.00002 7.86733 1199 H 25 f(c1) Ryd( 4f) 0.00002 7.83031 1200 H 25 f(s1) Ryd( 4f) 0.00001 7.65863 1201 H 25 f(c2) Ryd( 4f) 0.00000 7.69925 1202 H 25 f(s2) Ryd( 4f) 0.00000 7.70660 1203 H 25 f(c3) Ryd( 4f) 0.00000 7.00773 1204 H 25 f(s3) Ryd( 4f) 0.00000 7.04838 1205 H 26 s Val( 1s) 0.39987 -0.01346 1206 H 26 s Ryd( 3s) 0.00043 1.37399 1207 H 26 s Ryd( 2s) 0.00007 1.17799 1208 H 26 s Ryd( 4s) 0.00000 6.42922 1209 H 26 px Ryd( 2p) 0.00029 4.05754 1210 H 26 px Ryd( 3p) 0.00003 5.87268 1211 H 26 px Ryd( 4p) 0.00001 8.80762 1212 H 26 py Ryd( 2p) 0.00011 3.22552 1213 H 26 py Ryd( 3p) 0.00003 4.40318 1214 H 26 py Ryd( 4p) 0.00001 7.89508 1215 H 26 pz Ryd( 2p) 0.00007 2.61955 1216 H 26 pz Ryd( 3p) 0.00003 3.47259 1217 H 26 pz Ryd( 4p) 0.00001 7.52995 1218 H 26 dxy Ryd( 3d) 0.00004 4.69096 1219 H 26 dxy Ryd( 4d) 0.00000 10.59000 1220 H 26 dxz Ryd( 3d) 0.00006 4.13778 1221 H 26 dxz Ryd( 4d) 0.00000 9.59398 1222 H 26 dyz Ryd( 3d) 0.00002 3.52121 1223 H 26 dyz Ryd( 4d) 0.00000 9.16243 1224 H 26 dx2y2 Ryd( 3d) 0.00006 4.54092 1225 H 26 dx2y2 Ryd( 4d) 0.00000 10.00369 1226 H 26 dz2 Ryd( 3d) 0.00002 3.85429 1227 H 26 dz2 Ryd( 4d) 0.00000 9.56049 1228 H 26 f(0) Ryd( 4f) 0.00000 7.17346 1229 H 26 f(c1) Ryd( 4f) 0.00001 7.71797 1230 H 26 f(s1) Ryd( 4f) 0.00000 7.17285 1231 H 26 f(c2) Ryd( 4f) 0.00000 7.74181 1232 H 26 f(s2) Ryd( 4f) 0.00000 7.43270 1233 H 26 f(c3) Ryd( 4f) 0.00001 7.60337 1234 H 26 f(s3) Ryd( 4f) 0.00002 8.03021 1235 C 27 s Cor( 1s) 0.99999 -10.25852 1236 C 27 s Val( 2s) 0.52252 -0.25381 1237 C 27 s Ryd( 3s) 0.00125 3.66965 1238 C 27 s Ryd( 4s) 0.00001 4.13633 1239 C 27 s Ryd( 6s) 0.00000 15.22218 1240 C 27 s Ryd( 5s) 0.00000 11.62934 1241 C 27 s Ryd( 7s) 0.00000 126.68224 1242 C 27 px Val( 2p) 0.47060 -0.09891 1243 C 27 px Ryd( 3p) 0.00103 1.13429 1244 C 27 px Ryd( 4p) 0.00013 1.59267 1245 C 27 px Ryd( 5p) 0.00001 5.56339 1246 C 27 py Val( 2p) 0.50881 -0.09635 1247 C 27 py Ryd( 3p) 0.00088 1.57302 1248 C 27 py Ryd( 4p) 0.00008 1.32123 1249 C 27 py Ryd( 5p) 0.00001 5.59366 1250 C 27 pz Val( 2p) 0.59353 -0.12616 1251 C 27 pz Ryd( 3p) 0.00109 1.27388 1252 C 27 pz Ryd( 4p) 0.00002 1.39454 1253 C 27 pz Ryd( 5p) 0.00001 4.83144 1254 C 27 dxy Ryd( 4d) 0.00044 4.14970 1255 C 27 dxy Ryd( 3d) 0.00020 3.42392 1256 C 27 dxy Ryd( 5d) 0.00000 7.74536 1257 C 27 dxz Ryd( 4d) 0.00036 4.09152 1258 C 27 dxz Ryd( 3d) 0.00015 2.69583 1259 C 27 dxz Ryd( 5d) 0.00000 8.16614 1260 C 27 dyz Ryd( 4d) 0.00023 4.19621 1261 C 27 dyz Ryd( 3d) 0.00018 3.36842 1262 C 27 dyz Ryd( 5d) 0.00000 7.63024 1263 C 27 dx2y2 Ryd( 4d) 0.00036 4.48295 1264 C 27 dx2y2 Ryd( 3d) 0.00019 3.77709 1265 C 27 dx2y2 Ryd( 5d) 0.00000 7.32382 1266 C 27 dz2 Ryd( 4d) 0.00034 4.10944 1267 C 27 dz2 Ryd( 3d) 0.00017 3.14880 1268 C 27 dz2 Ryd( 5d) 0.00000 7.78079 1269 C 27 f(0) Ryd( 4f) 0.00007 3.75264 1270 C 27 f(0) Ryd( 5f) 0.00001 8.31319 1271 C 27 f(c1) Ryd( 4f) 0.00020 3.89203 1272 C 27 f(c1) Ryd( 5f) 0.00001 8.10034 1273 C 27 f(s1) Ryd( 4f) 0.00007 3.64474 1274 C 27 f(s1) Ryd( 5f) 0.00001 7.92751 1275 C 27 f(c2) Ryd( 4f) 0.00010 3.71850 1276 C 27 f(c2) Ryd( 5f) 0.00001 8.13164 1277 C 27 f(s2) Ryd( 4f) 0.00012 3.96486 1278 C 27 f(s2) Ryd( 5f) 0.00001 7.79696 1279 C 27 f(c3) Ryd( 4f) 0.00007 3.89161 1280 C 27 f(c3) Ryd( 5f) 0.00002 7.54577 1281 C 27 f(s3) Ryd( 4f) 0.00024 3.92343 1282 C 27 f(s3) Ryd( 5f) 0.00001 7.78613 1283 C 27 g(0) Ryd( 5g) 0.00005 6.07915 1284 C 27 g(c1) Ryd( 5g) 0.00007 6.19503 1285 C 27 g(s1) Ryd( 5g) 0.00003 6.16829 1286 C 27 g(c2) Ryd( 5g) 0.00005 6.11062 1287 C 27 g(s2) Ryd( 5g) 0.00006 6.15635 1288 C 27 g(c3) Ryd( 5g) 0.00003 6.17497 1289 C 27 g(s3) Ryd( 5g) 0.00005 6.16604 1290 C 27 g(c4) Ryd( 5g) 0.00004 6.27172 1291 C 27 g(s4) Ryd( 5g) 0.00005 6.36789 1292 H 28 s Val( 1s) 0.40017 -0.01719 1293 H 28 s Ryd( 3s) 0.00035 1.59750 1294 H 28 s Ryd( 2s) 0.00011 0.99610 1295 H 28 s Ryd( 4s) 0.00000 6.75854 1296 H 28 px Ryd( 2p) 0.00013 3.33720 1297 H 28 px Ryd( 3p) 0.00005 5.01263 1298 H 28 px Ryd( 4p) 0.00001 8.19559 1299 H 28 py Ryd( 2p) 0.00011 2.87448 1300 H 28 py Ryd( 3p) 0.00003 3.72002 1301 H 28 py Ryd( 4p) 0.00001 7.48440 1302 H 28 pz Ryd( 2p) 0.00018 4.40287 1303 H 28 pz Ryd( 3p) 0.00002 6.45049 1304 H 28 pz Ryd( 4p) 0.00000 8.91263 1305 H 28 dxy Ryd( 3d) 0.00003 3.77844 1306 H 28 dxy Ryd( 4d) 0.00000 9.08499 1307 H 28 dxz Ryd( 3d) 0.00006 4.73791 1308 H 28 dxz Ryd( 4d) 0.00000 9.95084 1309 H 28 dyz Ryd( 3d) 0.00004 4.06741 1310 H 28 dyz Ryd( 4d) 0.00000 9.50833 1311 H 28 dx2y2 Ryd( 3d) 0.00003 3.79267 1312 H 28 dx2y2 Ryd( 4d) 0.00000 9.08390 1313 H 28 dz2 Ryd( 3d) 0.00005 4.60350 1314 H 28 dz2 Ryd( 4d) 0.00000 10.14221 1315 H 28 f(0) Ryd( 4f) 0.00001 7.64924 1316 H 28 f(c1) Ryd( 4f) 0.00003 7.91700 1317 H 28 f(s1) Ryd( 4f) 0.00000 7.69569 1318 H 28 f(c2) Ryd( 4f) 0.00001 7.54054 1319 H 28 f(s2) Ryd( 4f) 0.00000 7.50341 1320 H 28 f(c3) Ryd( 4f) 0.00000 7.23892 1321 H 28 f(s3) Ryd( 4f) 0.00000 7.18960 1322 H 29 s Val( 1s) 0.38828 -0.00702 1323 H 29 s Ryd( 3s) 0.00036 1.45374 1324 H 29 s Ryd( 2s) 0.00009 1.09739 1325 H 29 s Ryd( 4s) 0.00000 6.58271 1326 H 29 px Ryd( 2p) 0.00018 3.24147 1327 H 29 px Ryd( 3p) 0.00004 4.98485 1328 H 29 px Ryd( 4p) 0.00001 8.34147 1329 H 29 py Ryd( 2p) 0.00011 3.17980 1330 H 29 py Ryd( 3p) 0.00002 4.39648 1331 H 29 py Ryd( 4p) 0.00001 8.14852 1332 H 29 pz Ryd( 2p) 0.00019 3.37329 1333 H 29 pz Ryd( 3p) 0.00001 4.91343 1334 H 29 pz Ryd( 4p) 0.00001 8.40098 1335 H 29 dxy Ryd( 3d) 0.00003 4.10381 1336 H 29 dxy Ryd( 4d) 0.00000 9.78309 1337 H 29 dxz Ryd( 3d) 0.00004 4.26287 1338 H 29 dxz Ryd( 4d) 0.00000 9.99911 1339 H 29 dyz Ryd( 3d) 0.00003 3.98876 1340 H 29 dyz Ryd( 4d) 0.00000 9.89703 1341 H 29 dx2y2 Ryd( 3d) 0.00004 3.95453 1342 H 29 dx2y2 Ryd( 4d) 0.00000 9.45399 1343 H 29 dz2 Ryd( 3d) 0.00004 3.99459 1344 H 29 dz2 Ryd( 4d) 0.00000 9.61217 1345 H 29 f(0) Ryd( 4f) 0.00000 7.74215 1346 H 29 f(c1) Ryd( 4f) 0.00001 7.62516 1347 H 29 f(s1) Ryd( 4f) 0.00000 7.53063 1348 H 29 f(c2) Ryd( 4f) 0.00000 7.37533 1349 H 29 f(s2) Ryd( 4f) 0.00002 7.52612 1350 H 29 f(c3) Ryd( 4f) 0.00000 7.48616 1351 H 29 f(s3) Ryd( 4f) 0.00001 7.55945 1352 C 30 s Cor( 1s) 0.99999 -10.24803 1353 C 30 s Val( 2s) 0.52321 -0.24352 1354 C 30 s Ryd( 3s) 0.00083 3.45798 1355 C 30 s Ryd( 4s) 0.00001 5.30686 1356 C 30 s Ryd( 5s) 0.00000 13.86335 1357 C 30 s Ryd( 6s) 0.00000 14.22247 1358 C 30 s Ryd( 7s) 0.00000 126.08382 1359 C 30 px Val( 2p) 0.55731 -0.09779 1360 C 30 px Ryd( 4p) 0.00111 1.42864 1361 C 30 px Ryd( 3p) 0.00012 1.13229 1362 C 30 px Ryd( 5p) 0.00001 5.45647 1363 C 30 py Val( 2p) 0.45218 -0.08291 1364 C 30 py Ryd( 4p) 0.00090 1.17369 1365 C 30 py Ryd( 3p) 0.00006 1.17410 1366 C 30 py Ryd( 5p) 0.00001 5.95035 1367 C 30 pz Val( 2p) 0.55983 -0.10540 1368 C 30 pz Ryd( 4p) 0.00105 1.25265 1369 C 30 pz Ryd( 3p) 0.00018 1.28585 1370 C 30 pz Ryd( 5p) 0.00000 5.58368 1371 C 30 dxy Ryd( 4d) 0.00049 4.05825 1372 C 30 dxy Ryd( 3d) 0.00017 3.28047 1373 C 30 dxy Ryd( 5d) 0.00000 8.32139 1374 C 30 dxz Ryd( 4d) 0.00049 4.41179 1375 C 30 dxz Ryd( 3d) 0.00014 4.07257 1376 C 30 dxz Ryd( 5d) 0.00000 7.80793 1377 C 30 dyz Ryd( 4d) 0.00016 3.77960 1378 C 30 dyz Ryd( 3d) 0.00031 2.91741 1379 C 30 dyz Ryd( 5d) 0.00000 7.07216 1380 C 30 dx2y2 Ryd( 4d) 0.00036 3.89292 1381 C 30 dx2y2 Ryd( 3d) 0.00020 3.25623 1382 C 30 dx2y2 Ryd( 5d) 0.00000 7.18428 1383 C 30 dz2 Ryd( 4d) 0.00043 3.90207 1384 C 30 dz2 Ryd( 3d) 0.00015 3.17009 1385 C 30 dz2 Ryd( 5d) 0.00000 7.90026 1386 C 30 f(0) Ryd( 4f) 0.00009 3.88614 1387 C 30 f(0) Ryd( 5f) 0.00001 8.17851 1388 C 30 f(c1) Ryd( 4f) 0.00028 4.07123 1389 C 30 f(c1) Ryd( 5f) 0.00001 7.81070 1390 C 30 f(s1) Ryd( 4f) 0.00007 3.66850 1391 C 30 f(s1) Ryd( 5f) 0.00000 8.04454 1392 C 30 f(c2) Ryd( 4f) 0.00005 3.53273 1393 C 30 f(c2) Ryd( 5f) 0.00001 7.77821 1394 C 30 f(s2) Ryd( 4f) 0.00007 3.69963 1395 C 30 f(s2) Ryd( 5f) 0.00001 8.19611 1396 C 30 f(c3) Ryd( 4f) 0.00016 3.90049 1397 C 30 f(c3) Ryd( 5f) 0.00001 8.21690 1398 C 30 f(s3) Ryd( 4f) 0.00017 3.97418 1399 C 30 f(s3) Ryd( 5f) 0.00001 7.78819 1400 C 30 g(0) Ryd( 5g) 0.00006 6.19493 1401 C 30 g(c1) Ryd( 5g) 0.00010 6.17513 1402 C 30 g(s1) Ryd( 5g) 0.00002 6.07525 1403 C 30 g(c2) Ryd( 5g) 0.00005 6.15526 1404 C 30 g(s2) Ryd( 5g) 0.00007 6.16403 1405 C 30 g(c3) Ryd( 5g) 0.00002 6.21070 1406 C 30 g(s3) Ryd( 5g) 0.00002 6.17081 1407 C 30 g(c4) Ryd( 5g) 0.00006 6.22966 1408 C 30 g(s4) Ryd( 5g) 0.00008 6.26285 1409 H 31 s Val( 1s) 0.37812 0.02644 1410 H 31 s Ryd( 3s) 0.00082 1.52788 1411 H 31 s Ryd( 2s) 0.00007 1.09293 1412 H 31 s Ryd( 4s) 0.00001 6.54085 1413 H 31 px Ryd( 2p) 0.00015 3.85973 1414 H 31 px Ryd( 3p) 0.00005 5.85584 1415 H 31 px Ryd( 4p) 0.00000 8.65762 1416 H 31 py Ryd( 2p) 0.00015 3.40371 1417 H 31 py Ryd( 3p) 0.00004 5.25436 1418 H 31 py Ryd( 4p) 0.00001 8.41438 1419 H 31 pz Ryd( 2p) 0.00018 2.67505 1420 H 31 pz Ryd( 3p) 0.00003 3.48637 1421 H 31 pz Ryd( 4p) 0.00001 7.86036 1422 H 31 dxy Ryd( 3d) 0.00004 4.83724 1423 H 31 dxy Ryd( 4d) 0.00000 10.61529 1424 H 31 dxz Ryd( 3d) 0.00003 4.00105 1425 H 31 dxz Ryd( 4d) 0.00000 9.43353 1426 H 31 dyz Ryd( 3d) 0.00005 3.73864 1427 H 31 dyz Ryd( 4d) 0.00000 9.19415 1428 H 31 dx2y2 Ryd( 3d) 0.00006 4.43144 1429 H 31 dx2y2 Ryd( 4d) 0.00000 9.76794 1430 H 31 dz2 Ryd( 3d) 0.00002 3.80871 1431 H 31 dz2 Ryd( 4d) 0.00000 9.47356 1432 H 31 f(0) Ryd( 4f) 0.00000 7.16895 1433 H 31 f(c1) Ryd( 4f) 0.00001 7.59104 1434 H 31 f(s1) Ryd( 4f) 0.00001 7.27141 1435 H 31 f(c2) Ryd( 4f) 0.00000 7.82851 1436 H 31 f(s2) Ryd( 4f) 0.00000 7.31454 1437 H 31 f(c3) Ryd( 4f) 0.00001 7.69223 1438 H 31 f(s3) Ryd( 4f) 0.00002 7.90277 1439 H 32 s Val( 1s) 0.40223 -0.01029 1440 H 32 s Ryd( 2s) 0.00051 1.18974 1441 H 32 s Ryd( 3s) 0.00006 1.33184 1442 H 32 s Ryd( 4s) 0.00000 6.38547 1443 H 32 px Ryd( 2p) 0.00013 2.92982 1444 H 32 px Ryd( 3p) 0.00002 3.83041 1445 H 32 px Ryd( 4p) 0.00001 7.81316 1446 H 32 py Ryd( 2p) 0.00006 2.67989 1447 H 32 py Ryd( 3p) 0.00005 3.42276 1448 H 32 py Ryd( 4p) 0.00001 7.67505 1449 H 32 pz Ryd( 2p) 0.00028 4.21806 1450 H 32 pz Ryd( 3p) 0.00002 6.24033 1451 H 32 pz Ryd( 4p) 0.00001 8.89760 1452 H 32 dxy Ryd( 3d) 0.00002 3.56174 1453 H 32 dxy Ryd( 4d) 0.00000 9.14757 1454 H 32 dxz Ryd( 3d) 0.00004 4.62710 1455 H 32 dxz Ryd( 4d) 0.00000 10.41867 1456 H 32 dyz Ryd( 3d) 0.00007 4.15878 1457 H 32 dyz Ryd( 4d) 0.00000 9.61713 1458 H 32 dx2y2 Ryd( 3d) 0.00002 3.43918 1459 H 32 dx2y2 Ryd( 4d) 0.00000 9.10586 1460 H 32 dz2 Ryd( 3d) 0.00004 4.89423 1461 H 32 dz2 Ryd( 4d) 0.00000 10.71092 1462 H 32 f(0) Ryd( 4f) 0.00001 7.80599 1463 H 32 f(c1) Ryd( 4f) 0.00002 7.95802 1464 H 32 f(s1) Ryd( 4f) 0.00000 7.67324 1465 H 32 f(c2) Ryd( 4f) 0.00000 7.61621 1466 H 32 f(s2) Ryd( 4f) 0.00000 7.60171 1467 H 32 f(c3) Ryd( 4f) 0.00000 7.08892 1468 H 32 f(s3) Ryd( 4f) 0.00000 7.12541 1469 C 33 s Cor( 1s) 0.99999 -10.25756 1470 C 33 s Val( 2s) 0.52078 -0.25003 1471 C 33 s Ryd( 3s) 0.00085 3.71691 1472 C 33 s Ryd( 4s) 0.00001 5.11977 1473 C 33 s Ryd( 6s) 0.00000 14.59315 1474 C 33 s Ryd( 5s) 0.00000 11.50431 1475 C 33 s Ryd( 7s) 0.00000 127.22379 1476 C 33 px Val( 2p) 0.55132 -0.10996 1477 C 33 px Ryd( 3p) 0.00087 1.21303 1478 C 33 px Ryd( 4p) 0.00013 1.23429 1479 C 33 px Ryd( 5p) 0.00001 5.18216 1480 C 33 py Val( 2p) 0.59857 -0.12890 1481 C 33 py Ryd( 3p) 0.00137 1.19093 1482 C 33 py Ryd( 4p) 0.00006 1.68884 1483 C 33 py Ryd( 5p) 0.00000 4.84443 1484 C 33 pz Val( 2p) 0.42038 -0.07573 1485 C 33 pz Ryd( 3p) 0.00070 1.52910 1486 C 33 pz Ryd( 4p) 0.00006 1.49721 1487 C 33 pz Ryd( 5p) 0.00001 5.89933 1488 C 33 dxy Ryd( 4d) 0.00032 4.07676 1489 C 33 dxy Ryd( 3d) 0.00020 2.90933 1490 C 33 dxy Ryd( 5d) 0.00000 7.77159 1491 C 33 dxz Ryd( 4d) 0.00039 4.64047 1492 C 33 dxz Ryd( 3d) 0.00014 4.17064 1493 C 33 dxz Ryd( 5d) 0.00000 7.36062 1494 C 33 dyz Ryd( 4d) 0.00020 3.95465 1495 C 33 dyz Ryd( 3d) 0.00020 2.73699 1496 C 33 dyz Ryd( 5d) 0.00000 7.18577 1497 C 33 dx2y2 Ryd( 4d) 0.00027 4.19248 1498 C 33 dx2y2 Ryd( 3d) 0.00019 3.12298 1499 C 33 dx2y2 Ryd( 5d) 0.00000 7.93488 1500 C 33 dz2 Ryd( 4d) 0.00057 4.26490 1501 C 33 dz2 Ryd( 3d) 0.00016 3.25948 1502 C 33 dz2 Ryd( 5d) 0.00001 8.31329 1503 C 33 f(0) Ryd( 4f) 0.00017 4.00393 1504 C 33 f(0) Ryd( 5f) 0.00001 7.96007 1505 C 33 f(c1) Ryd( 4f) 0.00024 4.17258 1506 C 33 f(c1) Ryd( 5f) 0.00001 7.80093 1507 C 33 f(s1) Ryd( 4f) 0.00012 3.93307 1508 C 33 f(s1) Ryd( 5f) 0.00001 7.50940 1509 C 33 f(c2) Ryd( 4f) 0.00006 3.62166 1510 C 33 f(c2) Ryd( 5f) 0.00001 7.99659 1511 C 33 f(s2) Ryd( 4f) 0.00006 3.60082 1512 C 33 f(s2) Ryd( 5f) 0.00001 7.83878 1513 C 33 f(c3) Ryd( 4f) 0.00004 3.62465 1514 C 33 f(c3) Ryd( 5f) 0.00000 8.61027 1515 C 33 f(s3) Ryd( 4f) 0.00016 3.94437 1516 C 33 f(s3) Ryd( 5f) 0.00001 8.10703 1517 C 33 g(0) Ryd( 5g) 0.00006 6.34791 1518 C 33 g(c1) Ryd( 5g) 0.00008 6.38766 1519 C 33 g(s1) Ryd( 5g) 0.00003 6.13380 1520 C 33 g(c2) Ryd( 5g) 0.00004 6.23259 1521 C 33 g(s2) Ryd( 5g) 0.00004 6.22371 1522 C 33 g(c3) Ryd( 5g) 0.00001 6.16521 1523 C 33 g(s3) Ryd( 5g) 0.00004 6.04671 1524 C 33 g(c4) Ryd( 5g) 0.00006 5.97094 1525 C 33 g(s4) Ryd( 5g) 0.00008 6.15004 1526 H 34 s Val( 1s) 0.40201 -0.01803 1527 H 34 s Ryd( 3s) 0.00036 1.50988 1528 H 34 s Ryd( 2s) 0.00010 1.05551 1529 H 34 s Ryd( 4s) 0.00000 6.70074 1530 H 34 px Ryd( 2p) 0.00020 4.15642 1531 H 34 px Ryd( 3p) 0.00003 6.81129 1532 H 34 px Ryd( 4p) 0.00001 8.85007 1533 H 34 py Ryd( 2p) 0.00013 3.53633 1534 H 34 py Ryd( 3p) 0.00003 4.27937 1535 H 34 py Ryd( 4p) 0.00001 8.09091 1536 H 34 pz Ryd( 2p) 0.00009 2.89742 1537 H 34 pz Ryd( 3p) 0.00005 3.92714 1538 H 34 pz Ryd( 4p) 0.00001 7.51626 1539 H 34 dxy Ryd( 3d) 0.00004 4.59009 1540 H 34 dxy Ryd( 4d) 0.00000 10.15880 1541 H 34 dxz Ryd( 3d) 0.00005 4.26335 1542 H 34 dxz Ryd( 4d) 0.00000 9.48279 1543 H 34 dyz Ryd( 3d) 0.00004 3.66356 1544 H 34 dyz Ryd( 4d) 0.00000 9.11343 1545 H 34 dx2y2 Ryd( 3d) 0.00005 4.45535 1546 H 34 dx2y2 Ryd( 4d) 0.00000 9.63622 1547 H 34 dz2 Ryd( 3d) 0.00002 3.95263 1548 H 34 dz2 Ryd( 4d) 0.00000 9.41360 1549 H 34 f(0) Ryd( 4f) 0.00001 7.27997 1550 H 34 f(c1) Ryd( 4f) 0.00001 7.64915 1551 H 34 f(s1) Ryd( 4f) 0.00000 7.17501 1552 H 34 f(c2) Ryd( 4f) 0.00000 7.66394 1553 H 34 f(s2) Ryd( 4f) 0.00001 7.48127 1554 H 34 f(c3) Ryd( 4f) 0.00000 7.50260 1555 H 34 f(s3) Ryd( 4f) 0.00002 7.97104 1556 H 35 s Val( 1s) 0.38837 -0.00403 1557 H 35 s Ryd( 3s) 0.00031 1.42646 1558 H 35 s Ryd( 2s) 0.00008 1.15174 1559 H 35 s Ryd( 4s) 0.00000 6.50754 1560 H 35 px Ryd( 2p) 0.00009 2.58935 1561 H 35 px Ryd( 3p) 0.00002 3.65411 1562 H 35 px Ryd( 4p) 0.00001 7.67772 1563 H 35 py Ryd( 2p) 0.00030 4.50324 1564 H 35 py Ryd( 3p) 0.00002 6.90936 1565 H 35 py Ryd( 4p) 0.00000 9.39103 1566 H 35 pz Ryd( 2p) 0.00007 2.69043 1567 H 35 pz Ryd( 3p) 0.00004 3.61842 1568 H 35 pz Ryd( 4p) 0.00001 7.72147 1569 H 35 dxy Ryd( 3d) 0.00005 4.33073 1570 H 35 dxy Ryd( 4d) 0.00000 9.91233 1571 H 35 dxz Ryd( 3d) 0.00001 3.42892 1572 H 35 dxz Ryd( 4d) 0.00000 9.04186 1573 H 35 dyz Ryd( 3d) 0.00007 4.15815 1574 H 35 dyz Ryd( 4d) 0.00000 9.71983 1575 H 35 dx2y2 Ryd( 3d) 0.00003 4.51925 1576 H 35 dx2y2 Ryd( 4d) 0.00000 10.55602 1577 H 35 dz2 Ryd( 3d) 0.00002 3.78170 1578 H 35 dz2 Ryd( 4d) 0.00000 9.57874 1579 H 35 f(0) Ryd( 4f) 0.00000 7.17910 1580 H 35 f(c1) Ryd( 4f) 0.00000 7.01831 1581 H 35 f(s1) Ryd( 4f) 0.00001 7.85665 1582 H 35 f(c2) Ryd( 4f) 0.00000 7.44681 1583 H 35 f(s2) Ryd( 4f) 0.00000 7.73530 1584 H 35 f(c3) Ryd( 4f) 0.00001 7.72488 1585 H 35 f(s3) Ryd( 4f) 0.00001 7.86424 1586 C 36 s Cor( 1s) 0.99999 -10.23157 1587 C 36 s Val( 2s) 0.55362 -0.24502 1588 C 36 s Ryd( 3s) 0.00050 3.61554 1589 C 36 s Ryd( 4s) 0.00001 3.75945 1590 C 36 s Ryd( 5s) 0.00000 14.76236 1591 C 36 s Ryd( 6s) 0.00000 16.10472 1592 C 36 s Ryd( 7s) 0.00000 124.55021 1593 C 36 px Val( 2p) 0.60757 -0.11317 1594 C 36 px Ryd( 3p) 0.00105 0.96616 1595 C 36 px Ryd( 4p) 0.00021 1.09979 1596 C 36 px Ryd( 5p) 0.00000 4.99044 1597 C 36 py Val( 2p) 0.50583 -0.09009 1598 C 36 py Ryd( 3p) 0.00085 1.01397 1599 C 36 py Ryd( 4p) 0.00014 1.19678 1600 C 36 py Ryd( 5p) 0.00000 5.51276 1601 C 36 pz Val( 2p) 0.50969 -0.09409 1602 C 36 pz Ryd( 3p) 0.00069 0.96124 1603 C 36 pz Ryd( 4p) 0.00003 1.20037 1604 C 36 pz Ryd( 5p) 0.00000 5.49558 1605 C 36 dxy Ryd( 4d) 0.00061 3.40531 1606 C 36 dxy Ryd( 3d) 0.00005 2.76942 1607 C 36 dxy Ryd( 5d) 0.00000 8.23316 1608 C 36 dxz Ryd( 4d) 0.00015 2.98758 1609 C 36 dxz Ryd( 3d) 0.00014 2.47886 1610 C 36 dxz Ryd( 5d) 0.00000 6.98966 1611 C 36 dyz Ryd( 4d) 0.00075 3.72376 1612 C 36 dyz Ryd( 3d) 0.00005 3.61096 1613 C 36 dyz Ryd( 5d) 0.00001 8.14079 1614 C 36 dx2y2 Ryd( 4d) 0.00031 3.18421 1615 C 36 dx2y2 Ryd( 3d) 0.00008 2.91196 1616 C 36 dx2y2 Ryd( 5d) 0.00000 7.33521 1617 C 36 dz2 Ryd( 4d) 0.00047 3.43427 1618 C 36 dz2 Ryd( 3d) 0.00007 2.81556 1619 C 36 dz2 Ryd( 5d) 0.00000 7.99846 1620 C 36 f(0) Ryd( 4f) 0.00006 3.65715 1621 C 36 f(0) Ryd( 5f) 0.00001 8.61038 1622 C 36 f(c1) Ryd( 4f) 0.00003 3.27007 1623 C 36 f(c1) Ryd( 5f) 0.00000 7.89926 1624 C 36 f(s1) Ryd( 4f) 0.00030 3.72300 1625 C 36 f(s1) Ryd( 5f) 0.00001 8.26554 1626 C 36 f(c2) Ryd( 4f) 0.00002 3.36877 1627 C 36 f(c2) Ryd( 5f) 0.00000 8.11268 1628 C 36 f(s2) Ryd( 4f) 0.00003 3.32916 1629 C 36 f(s2) Ryd( 5f) 0.00001 8.39891 1630 C 36 f(c3) Ryd( 4f) 0.00004 3.34261 1631 C 36 f(c3) Ryd( 5f) 0.00000 8.56984 1632 C 36 f(s3) Ryd( 4f) 0.00020 3.73243 1633 C 36 f(s3) Ryd( 5f) 0.00001 8.18006 1634 C 36 g(0) Ryd( 5g) 0.00006 6.19769 1635 C 36 g(c1) Ryd( 5g) 0.00001 5.93600 1636 C 36 g(s1) Ryd( 5g) 0.00011 6.22088 1637 C 36 g(c2) Ryd( 5g) 0.00006 6.33593 1638 C 36 g(s2) Ryd( 5g) 0.00007 6.07821 1639 C 36 g(c3) Ryd( 5g) 0.00001 6.18761 1640 C 36 g(s3) Ryd( 5g) 0.00004 6.13597 1641 C 36 g(c4) Ryd( 5g) 0.00008 6.09113 1642 C 36 g(s4) Ryd( 5g) 0.00008 5.99299 1643 H 37 s Val( 1s) 0.40924 -0.00202 1644 H 37 s Ryd( 3s) 0.00043 1.34515 1645 H 37 s Ryd( 2s) 0.00005 1.20433 1646 H 37 s Ryd( 4s) 0.00000 5.90602 1647 H 37 px Ryd( 2p) 0.00021 3.61274 1648 H 37 px Ryd( 3p) 0.00001 4.79156 1649 H 37 px Ryd( 4p) 0.00001 8.34731 1650 H 37 py Ryd( 2p) 0.00013 3.30273 1651 H 37 py Ryd( 3p) 0.00002 4.48385 1652 H 37 py Ryd( 4p) 0.00001 8.31183 1653 H 37 pz Ryd( 2p) 0.00004 2.77221 1654 H 37 pz Ryd( 3p) 0.00004 3.13975 1655 H 37 pz Ryd( 4p) 0.00001 7.74834 1656 H 37 dxy Ryd( 3d) 0.00003 4.69687 1657 H 37 dxy Ryd( 4d) 0.00000 10.54549 1658 H 37 dxz Ryd( 3d) 0.00005 3.78367 1659 H 37 dxz Ryd( 4d) 0.00000 9.35121 1660 H 37 dyz Ryd( 3d) 0.00003 3.93396 1661 H 37 dyz Ryd( 4d) 0.00000 9.32609 1662 H 37 dx2y2 Ryd( 3d) 0.00008 4.47384 1663 H 37 dx2y2 Ryd( 4d) 0.00000 9.77420 1664 H 37 dz2 Ryd( 3d) 0.00001 3.76754 1665 H 37 dz2 Ryd( 4d) 0.00000 9.46931 1666 H 37 f(0) Ryd( 4f) 0.00000 7.20454 1667 H 37 f(c1) Ryd( 4f) 0.00001 7.49989 1668 H 37 f(s1) Ryd( 4f) 0.00001 7.42547 1669 H 37 f(c2) Ryd( 4f) 0.00000 7.86067 1670 H 37 f(s2) Ryd( 4f) 0.00000 7.39595 1671 H 37 f(c3) Ryd( 4f) 0.00001 7.72025 1672 H 37 f(s3) Ryd( 4f) 0.00002 7.89318 1673 H 38 s Val( 1s) 0.38837 0.02536 1674 H 38 s Ryd( 3s) 0.00035 1.50986 1675 H 38 s Ryd( 2s) 0.00007 0.92017 1676 H 38 s Ryd( 4s) 0.00000 6.46183 1677 H 38 px Ryd( 2p) 0.00019 2.14224 1678 H 38 px Ryd( 3p) 0.00002 3.44868 1679 H 38 px Ryd( 4p) 0.00001 8.00653 1680 H 38 py Ryd( 2p) 0.00015 2.70191 1681 H 38 py Ryd( 3p) 0.00004 4.06192 1682 H 38 py Ryd( 4p) 0.00000 8.27591 1683 H 38 pz Ryd( 2p) 0.00015 3.85530 1684 H 38 pz Ryd( 3p) 0.00003 6.24412 1685 H 38 pz Ryd( 4p) 0.00000 8.77749 1686 H 38 dxy Ryd( 3d) 0.00001 3.44741 1687 H 38 dxy Ryd( 4d) 0.00000 9.02605 1688 H 38 dxz Ryd( 3d) 0.00008 4.18401 1689 H 38 dxz Ryd( 4d) 0.00000 9.43874 1690 H 38 dyz Ryd( 3d) 0.00002 4.66341 1691 H 38 dyz Ryd( 4d) 0.00000 10.31319 1692 H 38 dx2y2 Ryd( 3d) 0.00002 3.33508 1693 H 38 dx2y2 Ryd( 4d) 0.00000 9.03463 1694 H 38 dz2 Ryd( 3d) 0.00006 4.90069 1695 H 38 dz2 Ryd( 4d) 0.00000 10.07375 1696 H 38 f(0) Ryd( 4f) 0.00002 7.76840 1697 H 38 f(c1) Ryd( 4f) 0.00000 7.68768 1698 H 38 f(s1) Ryd( 4f) 0.00002 8.00398 1699 H 38 f(c2) Ryd( 4f) 0.00000 7.54963 1700 H 38 f(s2) Ryd( 4f) 0.00000 7.61041 1701 H 38 f(c3) Ryd( 4f) 0.00000 7.15672 1702 H 38 f(s3) Ryd( 4f) 0.00000 7.18254 1703 H 39 s Val( 1s) 0.38269 0.03705 1704 H 39 s Ryd( 3s) 0.00103 1.23783 1705 H 39 s Ryd( 2s) 0.00006 1.07196 1706 H 39 s Ryd( 4s) 0.00001 6.32344 1707 H 39 px Ryd( 2p) 0.00019 3.83389 1708 H 39 px Ryd( 3p) 0.00004 5.72231 1709 H 39 px Ryd( 4p) 0.00000 8.88706 1710 H 39 py Ryd( 2p) 0.00015 2.91254 1711 H 39 py Ryd( 3p) 0.00001 4.35508 1712 H 39 py Ryd( 4p) 0.00000 8.28478 1713 H 39 pz Ryd( 2p) 0.00014 2.28233 1714 H 39 pz Ryd( 3p) 0.00002 3.46019 1715 H 39 pz Ryd( 4p) 0.00000 7.98550 1716 H 39 dxy Ryd( 3d) 0.00004 4.65549 1717 H 39 dxy Ryd( 4d) 0.00000 10.18475 1718 H 39 dxz Ryd( 3d) 0.00006 4.00788 1719 H 39 dxz Ryd( 4d) 0.00000 9.53074 1720 H 39 dyz Ryd( 3d) 0.00001 3.72080 1721 H 39 dyz Ryd( 4d) 0.00000 9.10463 1722 H 39 dx2y2 Ryd( 3d) 0.00005 4.44219 1723 H 39 dx2y2 Ryd( 4d) 0.00000 9.89708 1724 H 39 dz2 Ryd( 3d) 0.00001 3.77419 1725 H 39 dz2 Ryd( 4d) 0.00000 9.44015 1726 H 39 f(0) Ryd( 4f) 0.00000 7.21061 1727 H 39 f(c1) Ryd( 4f) 0.00001 7.66960 1728 H 39 f(s1) Ryd( 4f) 0.00001 7.23477 1729 H 39 f(c2) Ryd( 4f) 0.00000 7.72404 1730 H 39 f(s2) Ryd( 4f) 0.00000 7.51039 1731 H 39 f(c3) Ryd( 4f) 0.00001 7.57134 1732 H 39 f(s3) Ryd( 4f) 0.00002 7.96188 1733 S 40 s Cor( 1s) 1.00000 -88.00865 1734 S 40 s Cor( 2s) 1.00000 -8.57389 1735 S 40 s Val( 3s) 0.89453 -0.55626 1736 S 40 s Ryd( 4s) 0.00274 1.57889 1737 S 40 s Ryd( 5s) 0.00001 6.15469 1738 S 40 s Ryd( 6s) 0.00000 9.68172 1739 S 40 s Ryd( 7s) 0.00000 44.38754 1740 S 40 s Ryd( 8s) 0.00000 226.97867 1741 S 40 s Ryd( 9s) 0.00000 269.89631 1742 S 40 px Cor( 2p) 1.00000 -5.87161 1743 S 40 px Val( 3p) 0.87381 -0.22141 1744 S 40 px Ryd( 4p) 0.00152 0.65248 1745 S 40 px Ryd( 5p) 0.00011 1.27324 1746 S 40 px Ryd( 6p) 0.00000 4.64720 1747 S 40 px Ryd( 7p) 0.00000 28.48437 1748 S 40 py Cor( 2p) 1.00000 -5.88233 1749 S 40 py Val( 3p) 0.47979 -0.19057 1750 S 40 py Ryd( 4p) 0.00277 0.61719 1751 S 40 py Ryd( 5p) 0.00009 1.36418 1752 S 40 py Ryd( 6p) 0.00000 6.00636 1753 S 40 py Ryd( 7p) 0.00000 28.01865 1754 S 40 pz Cor( 2p) 1.00000 -5.87575 1755 S 40 pz Val( 3p) 0.71589 -0.21342 1756 S 40 pz Ryd( 4p) 0.00058 0.58295 1757 S 40 pz Ryd( 5p) 0.00013 1.30340 1758 S 40 pz Ryd( 6p) 0.00000 5.87274 1759 S 40 pz Ryd( 7p) 0.00000 28.30697 1760 S 40 dxy Ryd( 3d) 0.00371 0.62863 1761 S 40 dxy Ryd( 4d) 0.00007 1.74574 1762 S 40 dxy Ryd( 5d) 0.00000 3.82102 1763 S 40 dxy Ryd( 6d) 0.00000 8.48390 1764 S 40 dxz Ryd( 3d) 0.00423 0.54748 1765 S 40 dxz Ryd( 4d) 0.00011 1.54642 1766 S 40 dxz Ryd( 5d) 0.00000 3.63032 1767 S 40 dxz Ryd( 6d) 0.00000 8.66292 1768 S 40 dyz Ryd( 3d) 0.00937 0.84741 1769 S 40 dyz Ryd( 4d) 0.00006 2.19556 1770 S 40 dyz Ryd( 5d) 0.00001 4.18809 1771 S 40 dyz Ryd( 6d) 0.00000 8.22219 1772 S 40 dx2y2 Ryd( 3d) 0.00572 0.62279 1773 S 40 dx2y2 Ryd( 4d) 0.00005 1.56426 1774 S 40 dx2y2 Ryd( 5d) 0.00001 3.97448 1775 S 40 dx2y2 Ryd( 6d) 0.00000 8.61941 1776 S 40 dz2 Ryd( 3d) 0.00501 0.54680 1777 S 40 dz2 Ryd( 4d) 0.00003 1.44542 1778 S 40 dz2 Ryd( 5d) 0.00001 3.60016 1779 S 40 dz2 Ryd( 6d) 0.00000 8.65197 1780 S 40 f(0) Ryd( 4f) 0.00028 1.53063 1781 S 40 f(0) Ryd( 5f) 0.00001 3.73058 1782 S 40 f(c1) Ryd( 4f) 0.00011 1.44934 1783 S 40 f(c1) Ryd( 5f) 0.00000 3.58679 1784 S 40 f(s1) Ryd( 4f) 0.00016 1.76054 1785 S 40 f(s1) Ryd( 5f) 0.00002 3.71629 1786 S 40 f(c2) Ryd( 4f) 0.00052 1.78602 1787 S 40 f(c2) Ryd( 5f) 0.00002 3.91401 1788 S 40 f(s2) Ryd( 4f) 0.00034 1.71794 1789 S 40 f(s2) Ryd( 5f) 0.00001 3.85871 1790 S 40 f(c3) Ryd( 4f) 0.00038 1.62014 1791 S 40 f(c3) Ryd( 5f) 0.00002 3.76610 1792 S 40 f(s3) Ryd( 4f) 0.00017 1.68604 1793 S 40 f(s3) Ryd( 5f) 0.00001 3.71810 1794 S 40 g(0) Ryd( 5g) 0.00002 3.47038 1795 S 40 g(c1) Ryd( 5g) 0.00001 3.37284 1796 S 40 g(s1) Ryd( 5g) 0.00003 3.64492 1797 S 40 g(c2) Ryd( 5g) 0.00002 3.58371 1798 S 40 g(s2) Ryd( 5g) 0.00002 3.60383 1799 S 40 g(c3) Ryd( 5g) 0.00005 3.65984 1800 S 40 g(s3) Ryd( 5g) 0.00002 3.69333 1801 S 40 g(c4) Ryd( 5g) 0.00002 3.54625 1802 S 40 g(s4) Ryd( 5g) 0.00002 3.54094 [14 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Mo 1 0.42638 17.99884 2.52799 0.04679 20.57362 S 2 -0.14283 4.99999 3.11451 0.02833 8.14283 S 3 -0.14414 4.99999 3.11568 0.02848 8.14414 S 4 -0.03168 4.99999 2.99770 0.03399 8.03168 S 5 -0.03162 4.99999 2.99782 0.03381 8.03162 N 6 -0.27296 0.99999 2.75805 0.01492 3.77296 N 7 -0.27265 0.99999 2.75763 0.01503 3.77265 O 8 -0.30424 1.00000 3.28706 0.01718 4.30424 N 9 -0.28160 0.99999 2.76864 0.01296 3.78160 C 10 -0.09910 0.99999 2.09056 0.00856 3.09910 H 11 0.11882 0.00000 0.37942 0.00176 0.38118 H 12 0.09703 0.00000 0.40163 0.00135 0.40297 C 13 -0.09999 0.99999 2.09182 0.00818 3.09999 H 14 0.09594 0.00000 0.40281 0.00125 0.40406 H 15 0.10975 0.00000 0.38896 0.00128 0.39025 C 16 -0.18364 0.99999 2.17612 0.00754 3.18364 H 17 0.11096 0.00000 0.38757 0.00148 0.38904 H 18 0.11455 0.00000 0.38390 0.00155 0.38545 H 19 0.09005 0.00000 0.40878 0.00117 0.40995 C 20 -0.18659 0.99999 2.17919 0.00742 3.18659 H 21 0.10998 0.00000 0.38863 0.00139 0.39002 H 22 0.11791 0.00000 0.37999 0.00210 0.38209 H 23 0.08867 0.00000 0.41007 0.00125 0.41133 C 24 -0.10172 0.99999 2.09200 0.00973 3.10172 H 25 0.11685 0.00000 0.38129 0.00186 0.38315 H 26 0.09879 0.00000 0.39987 0.00133 0.40121 C 27 -0.10395 0.99999 2.09545 0.00851 3.10395 H 28 0.09857 0.00000 0.40017 0.00127 0.40143 H 29 0.11046 0.00000 0.38828 0.00126 0.38954 C 30 -0.10112 0.99999 2.09252 0.00861 3.10112 H 31 0.12013 0.00000 0.37812 0.00175 0.37987 H 32 0.09637 0.00000 0.40223 0.00140 0.40363 C 33 -0.09910 0.99999 2.09105 0.00806 3.09910 H 34 0.09673 0.00000 0.40201 0.00127 0.40327 H 35 0.11044 0.00000 0.38837 0.00119 0.38956 C 36 -0.18414 0.99999 2.17670 0.00745 3.18414 H 37 0.08957 0.00000 0.40924 0.00119 0.41043 H 38 0.11036 0.00000 0.38837 0.00127 0.38964 H 39 0.11540 0.00000 0.38269 0.00191 0.38460 S 40 -0.00263 4.99999 2.96402 0.03862 8.00263 ==================================================================== * Total * 0.00000 55.99863 56.62692 0.37445 113.00000 Natural Population --------------------------------------------------------- Effective Core 14.00000 Core 41.99863 ( 99.9967% of 42) Valence 56.62692 ( 99.3455% of 57) Natural Minimal Basis 112.62555 ( 99.6686% of 113) Natural Rydberg Basis 0.37445 ( 0.3314% of 113) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mo 1 [core]5s( 0.15)4d( 2.38)5d( 0.03)6p( 0.01) S 2 [core]3s( 0.88)3p( 2.23)3d( 0.01)4p( 0.01) S 3 [core]3s( 0.89)3p( 2.23)3d( 0.01)4p( 0.01) S 4 [core]3s( 0.89)3p( 2.10)3d( 0.02)4p( 0.01) S 5 [core]3s( 0.89)3p( 2.10)3d( 0.02)4p( 0.01) N 6 [core]2s( 0.66)2p( 2.09)3p( 0.01) N 7 [core]2s( 0.66)2p( 2.09)3p( 0.01) O 8 [core]2s( 0.92)2p( 2.37)3d( 0.01) N 9 [core]2s( 0.67)2p( 2.10)3p( 0.01) C 10 [core]2s( 0.52)2p( 1.57) H 11 1s( 0.38) H 12 1s( 0.40) C 13 [core]2s( 0.52)2p( 1.57) H 14 1s( 0.40) H 15 1s( 0.39) C 16 [core]2s( 0.55)2p( 1.62) H 17 1s( 0.39) H 18 1s( 0.38) H 19 1s( 0.41) C 20 [core]2s( 0.55)2p( 1.62) H 21 1s( 0.39) H 22 1s( 0.38) H 23 1s( 0.41) C 24 [core]2s( 0.52)2p( 1.57) H 25 1s( 0.38) H 26 1s( 0.40) C 27 [core]2s( 0.52)2p( 1.57) H 28 1s( 0.40) H 29 1s( 0.39) C 30 [core]2s( 0.52)2p( 1.57) H 31 1s( 0.38) H 32 1s( 0.40) C 33 [core]2s( 0.52)2p( 1.57) H 34 1s( 0.40) H 35 1s( 0.39) C 36 [core]2s( 0.55)2p( 1.62) H 37 1s( 0.41) H 38 1s( 0.39) H 39 1s( 0.38) S 40 [core]3s( 0.89)3p( 2.07)3d( 0.03) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0000 0.4752 0.4733 0.0505 0.0501 0.1214 0.1204 0.8847 0.0952 2. S 0.4752 0.0000 0.0152 0.4708 0.0078 0.0062 0.0293 0.0707 0.0035 3. S 0.4733 0.0152 0.0000 0.0079 0.4703 0.0295 0.0067 0.0701 0.0035 4. S 0.0505 0.4708 0.0079 0.0000 0.0572 0.0019 0.0022 0.0062 0.0008 5. S 0.0501 0.0078 0.4703 0.0572 0.0000 0.0023 0.0023 0.0062 0.0006 6. N 0.1214 0.0062 0.0295 0.0019 0.0023 0.0000 0.0034 0.0095 0.0023 7. N 0.1204 0.0293 0.0067 0.0022 0.0023 0.0034 0.0000 0.0096 0.0023 8. O 0.8847 0.0707 0.0701 0.0062 0.0062 0.0095 0.0096 0.0000 0.0263 9. N 0.0952 0.0035 0.0035 0.0008 0.0006 0.0023 0.0023 0.0263 0.0000 10. C 0.0040 0.0029 0.0009 0.0008 0.0002 0.4694 0.0002 0.0020 0.0061 11. H 0.0018 0.0036 0.0002 0.0001 0.0002 0.0021 0.0001 0.0003 0.0004 12. H 0.0031 0.0009 0.0011 0.0001 0.0002 0.0072 0.0001 0.0003 0.0056 13. C 0.0021 0.0003 0.0013 0.0001 0.0003 0.0049 0.0004 0.0009 0.4702 14. H 0.0006 0.0001 0.0000 0.0001 0.0000 0.0006 0.0001 0.0002 0.0019 15. H 0.0013 0.0001 0.0000 0.0000 0.0000 0.0047 0.0000 0.0007 0.0049 16. C 0.0062 0.0015 0.0022 0.0002 0.0011 0.0006 0.4678 0.0012 0.0007 17. H 0.0012 0.0001 0.0022 0.0001 0.0002 0.0000 0.0019 0.0001 0.0000 18. H 0.0011 0.0011 0.0003 0.0002 0.0002 0.0000 0.0019 0.0005 0.0000 19. H 0.0031 0.0012 0.0008 0.0002 0.0001 0.0001 0.0065 0.0008 0.0001 20. C 0.0059 0.0021 0.0021 0.0010 0.0009 0.0005 0.0005 0.0021 0.4662 21. H 0.0006 0.0014 0.0001 0.0004 0.0001 0.0000 0.0001 0.0003 0.0017 22. H 0.0011 0.0004 0.0011 0.0006 0.0020 0.0000 0.0001 0.0010 0.0020 23. H 0.0020 0.0020 0.0007 0.0000 0.0000 0.0001 0.0001 0.0008 0.0073 24. C 0.0073 0.0015 0.0011 0.0007 0.0005 0.0054 0.4699 0.0020 0.0003 25. H 0.0014 0.0007 0.0002 0.0002 0.0001 0.0005 0.0019 0.0012 0.0001 26. H 0.0032 0.0009 0.0002 0.0000 0.0001 0.0062 0.0074 0.0011 0.0000 27. C 0.0063 0.0009 0.0011 0.0005 0.0006 0.4655 0.0046 0.0005 0.0005 28. H 0.0008 0.0000 0.0002 0.0000 0.0000 0.0018 0.0007 0.0001 0.0001 29. H 0.0015 0.0001 0.0006 0.0001 0.0000 0.0041 0.0051 0.0002 0.0000 30. C 0.0040 0.0014 0.0033 0.0003 0.0005 0.0002 0.0057 0.0014 0.4722 31. H 0.0018 0.0002 0.0034 0.0002 0.0001 0.0001 0.0005 0.0006 0.0020 32. H 0.0022 0.0001 0.0011 0.0001 0.0001 0.0001 0.0058 0.0010 0.0089 33. C 0.0026 0.0008 0.0004 0.0001 0.0001 0.0004 0.4663 0.0016 0.0050 34. H 0.0008 0.0003 0.0001 0.0000 0.0001 0.0001 0.0020 0.0001 0.0006 35. H 0.0015 0.0006 0.0001 0.0000 0.0000 0.0001 0.0036 0.0001 0.0047 36. C 0.0059 0.0022 0.0022 0.0014 0.0004 0.4679 0.0005 0.0011 0.0008 37. H 0.0030 0.0005 0.0013 0.0001 0.0002 0.0066 0.0001 0.0012 0.0001 38. H 0.0005 0.0001 0.0007 0.0001 0.0001 0.0020 0.0000 0.0008 0.0001 39. H 0.0019 0.0027 0.0002 0.0005 0.0001 0.0019 0.0000 0.0006 0.0001 40. S 0.0208 0.0393 0.0401 0.5179 0.5190 0.0012 0.0013 0.0024 0.0003 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0040 0.0018 0.0031 0.0021 0.0006 0.0013 0.0062 0.0012 0.0011 2. S 0.0029 0.0036 0.0009 0.0003 0.0001 0.0001 0.0015 0.0001 0.0011 3. S 0.0009 0.0002 0.0011 0.0013 0.0000 0.0000 0.0022 0.0022 0.0003 4. S 0.0008 0.0001 0.0001 0.0001 0.0001 0.0000 0.0002 0.0001 0.0002 5. S 0.0002 0.0002 0.0002 0.0003 0.0000 0.0000 0.0011 0.0002 0.0002 6. N 0.4694 0.0021 0.0072 0.0049 0.0006 0.0047 0.0006 0.0000 0.0000 7. N 0.0002 0.0001 0.0001 0.0004 0.0001 0.0000 0.4678 0.0019 0.0019 8. O 0.0020 0.0003 0.0003 0.0009 0.0002 0.0007 0.0012 0.0001 0.0005 9. N 0.0061 0.0004 0.0056 0.4702 0.0019 0.0049 0.0007 0.0000 0.0000 10. C 0.0000 0.4505 0.4589 0.5106 0.0014 0.0015 0.0001 0.0000 0.0000 11. H 0.4505 0.0000 0.0002 0.0011 0.0053 0.0012 0.0000 0.0000 0.0000 12. H 0.4589 0.0002 0.0000 0.0013 0.0009 0.0001 0.0000 0.0000 0.0000 13. C 0.5106 0.0011 0.0013 0.0000 0.4642 0.4585 0.0001 0.0000 0.0000 14. H 0.0014 0.0053 0.0009 0.4642 0.0000 0.0003 0.0000 0.0000 0.0000 15. H 0.0015 0.0012 0.0001 0.4585 0.0003 0.0000 0.0000 0.0000 0.0000 16. C 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.4650 0.4637 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4650 0.0000 0.0004 18. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4637 0.0004 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4697 0.0002 0.0002 20. C 0.0008 0.0001 0.0001 0.0040 0.0027 0.0013 0.0001 0.0000 0.0000 21. H 0.0001 0.0001 0.0000 0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 22. H 0.0001 0.0000 0.0001 0.0040 0.0004 0.0003 0.0000 0.0000 0.0000 23. H 0.0001 0.0000 0.0000 0.0003 0.0000 0.0003 0.0000 0.0000 0.0000 24. C 0.0024 0.0003 0.0001 0.0001 0.0001 0.0000 0.0042 0.0036 0.0004 25. H 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0006 0.0002 0.0001 26. H 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 27. C 0.0037 0.0041 0.0005 0.0012 0.0003 0.0004 0.0042 0.0006 0.0001 28. H 0.0010 0.0005 0.0000 0.0005 0.0008 0.0000 0.0002 0.0000 0.0000 29. H 0.0006 0.0001 0.0002 0.0002 0.0000 0.0000 0.0004 0.0002 0.0000 30. C 0.0025 0.0001 0.0003 0.0037 0.0010 0.0006 0.0009 0.0001 0.0002 31. H 0.0003 0.0000 0.0001 0.0043 0.0004 0.0001 0.0001 0.0001 0.0000 32. H 0.0001 0.0000 0.0000 0.0006 0.0001 0.0002 0.0001 0.0000 0.0001 33. C 0.0001 0.0001 0.0000 0.0010 0.0005 0.0002 0.0039 0.0005 0.0041 34. H 0.0001 0.0000 0.0000 0.0002 0.0007 0.0000 0.0022 0.0001 0.0004 35. H 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0013 0.0000 0.0004 36. C 0.0042 0.0004 0.0002 0.0042 0.0001 0.0003 0.0001 0.0000 0.0000 37. H 0.0004 0.0002 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 38. H 0.0038 0.0002 0.0000 0.0006 0.0000 0.0002 0.0000 0.0000 0.0000 39. H 0.0003 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 40. S 0.0006 0.0003 0.0000 0.0001 0.0000 0.0000 0.0004 0.0001 0.0000 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0031 0.0059 0.0006 0.0011 0.0020 0.0073 0.0014 0.0032 0.0063 2. S 0.0012 0.0021 0.0014 0.0004 0.0020 0.0015 0.0007 0.0009 0.0009 3. S 0.0008 0.0021 0.0001 0.0011 0.0007 0.0011 0.0002 0.0002 0.0011 4. S 0.0002 0.0010 0.0004 0.0006 0.0000 0.0007 0.0002 0.0000 0.0005 5. S 0.0001 0.0009 0.0001 0.0020 0.0000 0.0005 0.0001 0.0001 0.0006 6. N 0.0001 0.0005 0.0000 0.0000 0.0001 0.0054 0.0005 0.0062 0.4655 7. N 0.0065 0.0005 0.0001 0.0001 0.0001 0.4699 0.0019 0.0074 0.0046 8. O 0.0008 0.0021 0.0003 0.0010 0.0008 0.0020 0.0012 0.0011 0.0005 9. N 0.0001 0.4662 0.0017 0.0020 0.0073 0.0003 0.0001 0.0000 0.0005 10. C 0.0000 0.0008 0.0001 0.0001 0.0001 0.0024 0.0001 0.0003 0.0037 11. H 0.0000 0.0001 0.0001 0.0000 0.0000 0.0003 0.0000 0.0002 0.0041 12. H 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0005 13. C 0.0000 0.0040 0.0005 0.0040 0.0003 0.0001 0.0001 0.0000 0.0012 14. H 0.0000 0.0027 0.0002 0.0004 0.0000 0.0001 0.0000 0.0000 0.0003 15. H 0.0000 0.0013 0.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0004 16. C 0.4697 0.0001 0.0000 0.0000 0.0000 0.0042 0.0006 0.0002 0.0042 17. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0036 0.0002 0.0000 0.0006 18. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 0.0001 0.0001 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0001 0.0006 0.0001 20. C 0.0000 0.0000 0.4664 0.4600 0.4698 0.0001 0.0000 0.0000 0.0001 21. H 0.0000 0.4664 0.0000 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 22. H 0.0000 0.4600 0.0004 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.4698 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.4534 0.4573 0.5134 25. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.4534 0.0000 0.0003 0.0012 26. H 0.0006 0.0000 0.0000 0.0000 0.0000 0.4573 0.0003 0.0000 0.0016 27. C 0.0001 0.0001 0.0000 0.0000 0.0000 0.5134 0.0012 0.0016 0.0000 28. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0014 0.0056 0.0009 0.4627 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 0.0012 0.0001 0.4580 30. C 0.0001 0.0042 0.0037 0.0003 0.0005 0.0023 0.0003 0.0001 0.0001 31. H 0.0000 0.0006 0.0003 0.0001 0.0002 0.0001 0.0000 0.0000 0.0001 32. H 0.0000 0.0002 0.0000 0.0001 0.0006 0.0003 0.0002 0.0000 0.0000 33. C 0.0004 0.0043 0.0006 0.0001 0.0001 0.0036 0.0043 0.0005 0.0011 34. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0010 0.0005 0.0001 0.0005 35. H 0.0002 0.0004 0.0002 0.0000 0.0000 0.0008 0.0001 0.0001 0.0002 36. C 0.0000 0.0001 0.0000 0.0000 0.0001 0.0009 0.0001 0.0001 0.0038 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 38. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0005 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0039 40. S 0.0000 0.0002 0.0002 0.0004 0.0000 0.0001 0.0000 0.0000 0.0001 Atom 28 29 30 31 32 33 34 35 36 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0008 0.0015 0.0040 0.0018 0.0022 0.0026 0.0008 0.0015 0.0059 2. S 0.0000 0.0001 0.0014 0.0002 0.0001 0.0008 0.0003 0.0006 0.0022 3. S 0.0002 0.0006 0.0033 0.0034 0.0011 0.0004 0.0001 0.0001 0.0022 4. S 0.0000 0.0001 0.0003 0.0002 0.0001 0.0001 0.0000 0.0000 0.0014 5. S 0.0000 0.0000 0.0005 0.0001 0.0001 0.0001 0.0001 0.0000 0.0004 6. N 0.0018 0.0041 0.0002 0.0001 0.0001 0.0004 0.0001 0.0001 0.4679 7. N 0.0007 0.0051 0.0057 0.0005 0.0058 0.4663 0.0020 0.0036 0.0005 8. O 0.0001 0.0002 0.0014 0.0006 0.0010 0.0016 0.0001 0.0001 0.0011 9. N 0.0001 0.0000 0.4722 0.0020 0.0089 0.0050 0.0006 0.0047 0.0008 10. C 0.0010 0.0006 0.0025 0.0003 0.0001 0.0001 0.0001 0.0000 0.0042 11. H 0.0005 0.0001 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 12. H 0.0000 0.0002 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 13. C 0.0005 0.0002 0.0037 0.0043 0.0006 0.0010 0.0002 0.0003 0.0042 14. H 0.0008 0.0000 0.0010 0.0004 0.0001 0.0005 0.0007 0.0000 0.0001 15. H 0.0000 0.0000 0.0006 0.0001 0.0002 0.0002 0.0000 0.0000 0.0003 16. C 0.0002 0.0004 0.0009 0.0001 0.0001 0.0039 0.0022 0.0013 0.0001 17. H 0.0000 0.0002 0.0001 0.0001 0.0000 0.0005 0.0001 0.0000 0.0000 18. H 0.0000 0.0000 0.0002 0.0000 0.0001 0.0041 0.0004 0.0004 0.0000 19. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 0.0000 0.0002 0.0000 20. C 0.0001 0.0000 0.0042 0.0006 0.0002 0.0043 0.0001 0.0004 0.0001 21. H 0.0000 0.0000 0.0037 0.0003 0.0000 0.0006 0.0000 0.0002 0.0000 22. H 0.0000 0.0000 0.0003 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0005 0.0002 0.0006 0.0001 0.0000 0.0000 0.0001 24. C 0.0014 0.0016 0.0023 0.0001 0.0003 0.0036 0.0010 0.0008 0.0009 25. H 0.0056 0.0012 0.0003 0.0000 0.0002 0.0043 0.0005 0.0001 0.0001 26. H 0.0009 0.0001 0.0001 0.0000 0.0000 0.0005 0.0001 0.0001 0.0001 27. C 0.4627 0.4580 0.0001 0.0001 0.0000 0.0011 0.0005 0.0002 0.0038 28. H 0.0000 0.0003 0.0001 0.0000 0.0000 0.0002 0.0008 0.0000 0.0023 29. H 0.0003 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0013 30. C 0.0001 0.0000 0.0000 0.4493 0.4582 0.5113 0.0015 0.0015 0.0001 31. H 0.0000 0.0000 0.4493 0.0000 0.0003 0.0010 0.0054 0.0012 0.0000 32. H 0.0000 0.0000 0.4582 0.0003 0.0000 0.0015 0.0009 0.0001 0.0000 33. C 0.0002 0.0003 0.5113 0.0010 0.0015 0.0000 0.4636 0.4590 0.0001 34. H 0.0008 0.0000 0.0015 0.0054 0.0009 0.4636 0.0000 0.0003 0.0000 35. H 0.0000 0.0000 0.0015 0.0012 0.0001 0.4590 0.0003 0.0000 0.0000 36. C 0.0023 0.0013 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 37. H 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4696 38. H 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4663 39. H 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4612 40. S 0.0000 0.0000 0.0004 0.0002 0.0000 0.0001 0.0000 0.0000 0.0003 Atom 37 38 39 40 ---- ------ ------ ------ ------ 1. Mo 0.0030 0.0005 0.0019 0.0208 2. S 0.0005 0.0001 0.0027 0.0393 3. S 0.0013 0.0007 0.0002 0.0401 4. S 0.0001 0.0001 0.0005 0.5179 5. S 0.0002 0.0001 0.0001 0.5190 6. N 0.0066 0.0020 0.0019 0.0012 7. N 0.0001 0.0000 0.0000 0.0013 8. O 0.0012 0.0008 0.0006 0.0024 9. N 0.0001 0.0001 0.0001 0.0003 10. C 0.0004 0.0038 0.0003 0.0006 11. H 0.0002 0.0002 0.0002 0.0003 12. H 0.0006 0.0000 0.0002 0.0000 13. C 0.0001 0.0006 0.0002 0.0001 14. H 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0002 0.0000 0.0000 16. C 0.0000 0.0000 0.0000 0.0004 17. H 0.0000 0.0000 0.0000 0.0001 18. H 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 20. C 0.0000 0.0000 0.0000 0.0002 21. H 0.0000 0.0000 0.0000 0.0002 22. H 0.0000 0.0000 0.0000 0.0004 23. H 0.0000 0.0000 0.0000 0.0000 24. C 0.0001 0.0001 0.0002 0.0001 25. H 0.0000 0.0001 0.0000 0.0000 26. H 0.0000 0.0000 0.0001 0.0000 27. C 0.0004 0.0005 0.0039 0.0001 28. H 0.0000 0.0001 0.0004 0.0000 29. H 0.0003 0.0001 0.0003 0.0000 30. C 0.0000 0.0000 0.0000 0.0004 31. H 0.0000 0.0000 0.0000 0.0002 32. H 0.0000 0.0000 0.0000 0.0000 33. C 0.0000 0.0000 0.0000 0.0001 34. H 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 36. C 0.4696 0.4663 0.4612 0.0003 37. H 0.0000 0.0002 0.0002 0.0000 38. H 0.0002 0.0000 0.0004 0.0000 39. H 0.0002 0.0004 0.0000 0.0001 40. S 0.0000 0.0000 0.0001 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Mo 2.3704 2. S 1.1489 3. S 1.1457 4. S 1.1237 5. S 1.1244 6. N 1.6308 7. N 1.6314 8. O 1.1103 9. N 1.5976 10. C 1.9313 11. H 0.4740 12. H 0.4827 13. C 1.9427 14. H 0.4831 15. H 0.4773 16. C 1.8992 17. H 0.4772 18. H 0.4757 19. H 0.4852 20. C 1.8969 21. H 0.4775 22. H 0.4750 23. H 0.4858 24. C 1.9372 25. H 0.4751 26. H 0.4820 27. C 1.9434 28. H 0.4821 29. H 0.4770 30. C 1.9329 31. H 0.4734 32. H 0.4831 33. C 1.9399 34. H 0.4828 35. H 0.4769 36. C 1.8984 37. H 0.4854 38. H 0.4771 39. H 0.4759 40. S 1.1461 NBI: Natural Binding Index (NCU strength parameters) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0000 0.4874 0.4865 0.1589 0.1582 0.2463 0.2454 0.6651 0.2182 2. S 0.4874 0.0000 0.0873 0.4852 0.0626 0.0557 0.1211 0.1880 0.0419 3. S 0.4865 0.0873 0.0000 0.0630 0.4849 0.1214 0.0580 0.1872 0.0419 4. S 0.1589 0.4852 0.0630 0.0000 0.1692 0.0310 0.0331 0.0555 0.0199 5. S 0.1582 0.0626 0.4849 0.1692 0.0000 0.0341 0.0337 0.0556 0.0166 6. N 0.2463 0.0557 0.1214 0.0310 0.0341 0.0000 0.0412 0.0690 0.0340 7. N 0.2454 0.1211 0.0580 0.0331 0.0337 0.0412 0.0000 0.0692 0.0343 8. O 0.6651 0.1880 0.1872 0.0555 0.0556 0.0690 0.0692 0.0000 0.1146 9. N 0.2182 0.0419 0.0419 0.0199 0.0166 0.0340 0.0343 0.1146 0.0000 10. C 0.0448 0.0383 0.0206 0.0196 0.0094 0.4845 0.0103 0.0312 0.0552 11. H 0.0296 0.0423 0.0094 0.0067 0.0091 0.0327 0.0054 0.0125 0.0150 12. H 0.0392 0.0208 0.0239 0.0082 0.0090 0.0600 0.0056 0.0124 0.0531 13. C 0.0324 0.0125 0.0252 0.0078 0.0132 0.0496 0.0141 0.0215 0.4849 14. H 0.0171 0.0067 0.0038 0.0055 0.0034 0.0171 0.0058 0.0100 0.0307 15. H 0.0257 0.0056 0.0036 0.0029 0.0015 0.0485 0.0045 0.0187 0.0495 16. C 0.0556 0.0277 0.0328 0.0109 0.0233 0.0170 0.4836 0.0248 0.0183 17. H 0.0246 0.0069 0.0334 0.0072 0.0093 0.0045 0.0310 0.0066 0.0042 18. H 0.0231 0.0232 0.0123 0.0098 0.0088 0.0049 0.0310 0.0162 0.0034 19. H 0.0391 0.0247 0.0199 0.0112 0.0079 0.0052 0.0570 0.0196 0.0053 20. C 0.0543 0.0323 0.0324 0.0227 0.0211 0.0151 0.0165 0.0323 0.4828 21. H 0.0167 0.0269 0.0052 0.0136 0.0062 0.0043 0.0051 0.0116 0.0294 22. H 0.0231 0.0138 0.0229 0.0177 0.0320 0.0038 0.0062 0.0227 0.0318 23. H 0.0314 0.0317 0.0193 0.0043 0.0039 0.0069 0.0073 0.0199 0.0606 24. C 0.0605 0.0276 0.0230 0.0192 0.0153 0.0520 0.4847 0.0315 0.0123 25. H 0.0265 0.0189 0.0110 0.0104 0.0075 0.0159 0.0307 0.0243 0.0081 26. H 0.0401 0.0212 0.0104 0.0035 0.0051 0.0555 0.0610 0.0235 0.0042 27. C 0.0563 0.0216 0.0235 0.0151 0.0167 0.4824 0.0479 0.0162 0.0156 28. H 0.0206 0.0048 0.0110 0.0027 0.0025 0.0302 0.0181 0.0074 0.0062 29. H 0.0275 0.0075 0.0170 0.0054 0.0032 0.0451 0.0503 0.0092 0.0048 30. C 0.0448 0.0269 0.0406 0.0122 0.0162 0.0110 0.0535 0.0268 0.4859 31. H 0.0297 0.0103 0.0413 0.0103 0.0078 0.0057 0.0161 0.0171 0.0319 32. H 0.0334 0.0055 0.0234 0.0050 0.0077 0.0056 0.0538 0.0222 0.0669 33. C 0.0362 0.0196 0.0133 0.0084 0.0063 0.0137 0.4829 0.0279 0.0500 34. H 0.0203 0.0115 0.0071 0.0039 0.0054 0.0063 0.0313 0.0079 0.0172 35. H 0.0271 0.0172 0.0070 0.0044 0.0041 0.0063 0.0423 0.0079 0.0486 36. C 0.0543 0.0328 0.0331 0.0260 0.0146 0.4837 0.0160 0.0230 0.0198 37. H 0.0387 0.0160 0.0250 0.0051 0.0109 0.0576 0.0054 0.0242 0.0058 38. H 0.0164 0.0061 0.0182 0.0052 0.0074 0.0316 0.0042 0.0203 0.0067 39. H 0.0311 0.0370 0.0107 0.0157 0.0079 0.0305 0.0043 0.0172 0.0054 40. S 0.1019 0.1402 0.1415 0.5089 0.5094 0.0248 0.0251 0.0349 0.0114 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0448 0.0296 0.0392 0.0324 0.0171 0.0257 0.0556 0.0246 0.0231 2. S 0.0383 0.0423 0.0208 0.0125 0.0067 0.0056 0.0277 0.0069 0.0232 3. S 0.0206 0.0094 0.0239 0.0252 0.0038 0.0036 0.0328 0.0334 0.0123 4. S 0.0196 0.0067 0.0082 0.0078 0.0055 0.0029 0.0109 0.0072 0.0098 5. S 0.0094 0.0091 0.0090 0.0132 0.0034 0.0015 0.0233 0.0093 0.0088 6. N 0.4845 0.0327 0.0600 0.0496 0.0171 0.0485 0.0170 0.0045 0.0049 7. N 0.0103 0.0054 0.0056 0.0141 0.0058 0.0045 0.4836 0.0310 0.0310 8. O 0.0312 0.0125 0.0124 0.0215 0.0100 0.0187 0.0248 0.0066 0.0162 9. N 0.0552 0.0150 0.0531 0.4849 0.0307 0.0495 0.0183 0.0042 0.0034 10. C 0.0000 0.4746 0.4790 0.5053 0.0264 0.0272 0.0061 0.0024 0.0024 11. H 0.4746 0.0000 0.0110 0.0234 0.0515 0.0244 0.0028 0.0022 0.0024 12. H 0.4790 0.0110 0.0000 0.0260 0.0217 0.0053 0.0032 0.0006 0.0016 13. C 0.5053 0.0234 0.0260 0.0000 0.4817 0.4788 0.0061 0.0021 0.0040 14. H 0.0264 0.0515 0.0217 0.4817 0.0000 0.0126 0.0046 0.0008 0.0018 15. H 0.0272 0.0244 0.0053 0.4788 0.0126 0.0000 0.0028 0.0009 0.0005 16. C 0.0061 0.0028 0.0032 0.0061 0.0046 0.0028 0.0000 0.4822 0.4815 17. H 0.0024 0.0022 0.0006 0.0021 0.0008 0.0009 0.4822 0.0000 0.0142 18. H 0.0024 0.0024 0.0016 0.0040 0.0018 0.0005 0.4815 0.0142 0.0000 19. H 0.0025 0.0011 0.0006 0.0033 0.0007 0.0007 0.4846 0.0100 0.0108 20. C 0.0196 0.0073 0.0076 0.0447 0.0364 0.0256 0.0075 0.0014 0.0029 21. H 0.0076 0.0073 0.0048 0.0164 0.0088 0.0039 0.0021 0.0005 0.0025 22. H 0.0079 0.0039 0.0053 0.0447 0.0145 0.0128 0.0020 0.0008 0.0007 23. H 0.0063 0.0020 0.0026 0.0131 0.0039 0.0124 0.0049 0.0011 0.0011 24. C 0.0344 0.0128 0.0065 0.0085 0.0071 0.0030 0.0460 0.0425 0.0137 25. H 0.0068 0.0015 0.0016 0.0065 0.0032 0.0041 0.0166 0.0096 0.0078 26. H 0.0128 0.0092 0.0026 0.0038 0.0013 0.0033 0.0109 0.0026 0.0079 27. C 0.0432 0.0452 0.0157 0.0242 0.0112 0.0133 0.0457 0.0174 0.0085 28. H 0.0225 0.0154 0.0050 0.0163 0.0206 0.0028 0.0087 0.0025 0.0032 29. H 0.0176 0.0060 0.0087 0.0103 0.0017 0.0009 0.0134 0.0092 0.0016 30. C 0.0357 0.0067 0.0123 0.0432 0.0227 0.0177 0.0215 0.0076 0.0087 31. H 0.0131 0.0033 0.0085 0.0465 0.0150 0.0056 0.0067 0.0070 0.0031 32. H 0.0062 0.0014 0.0025 0.0171 0.0055 0.0100 0.0075 0.0048 0.0065 33. C 0.0085 0.0066 0.0036 0.0222 0.0150 0.0102 0.0443 0.0155 0.0454 34. H 0.0075 0.0029 0.0014 0.0107 0.0192 0.0015 0.0334 0.0071 0.0138 35. H 0.0031 0.0035 0.0028 0.0126 0.0026 0.0009 0.0258 0.0034 0.0135 36. C 0.0459 0.0147 0.0110 0.0460 0.0085 0.0122 0.0077 0.0025 0.0021 37. H 0.0146 0.0098 0.0177 0.0053 0.0013 0.0007 0.0038 0.0008 0.0008 38. H 0.0436 0.0098 0.0023 0.0171 0.0023 0.0096 0.0017 0.0006 0.0010 39. H 0.0129 0.0100 0.0088 0.0087 0.0030 0.0014 0.0039 0.0032 0.0018 40. S 0.0171 0.0124 0.0037 0.0054 0.0031 0.0015 0.0137 0.0084 0.0033 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0391 0.0543 0.0167 0.0231 0.0314 0.0605 0.0265 0.0401 0.0563 2. S 0.0247 0.0323 0.0269 0.0138 0.0317 0.0276 0.0189 0.0212 0.0216 3. S 0.0199 0.0324 0.0052 0.0229 0.0193 0.0230 0.0110 0.0104 0.0235 4. S 0.0112 0.0227 0.0136 0.0177 0.0043 0.0192 0.0104 0.0035 0.0151 5. S 0.0079 0.0211 0.0062 0.0320 0.0039 0.0153 0.0075 0.0051 0.0167 6. N 0.0052 0.0151 0.0043 0.0038 0.0069 0.0520 0.0159 0.0555 0.4824 7. N 0.0570 0.0165 0.0051 0.0062 0.0073 0.4847 0.0307 0.0610 0.0479 8. O 0.0196 0.0323 0.0116 0.0227 0.0199 0.0315 0.0243 0.0235 0.0162 9. N 0.0053 0.4828 0.0294 0.0318 0.0606 0.0123 0.0081 0.0042 0.0156 10. C 0.0025 0.0196 0.0076 0.0079 0.0063 0.0344 0.0068 0.0128 0.0432 11. H 0.0011 0.0073 0.0073 0.0039 0.0020 0.0128 0.0015 0.0092 0.0452 12. H 0.0006 0.0076 0.0048 0.0053 0.0026 0.0065 0.0016 0.0026 0.0157 13. C 0.0033 0.0447 0.0164 0.0447 0.0131 0.0085 0.0065 0.0038 0.0242 14. H 0.0007 0.0364 0.0088 0.0145 0.0039 0.0071 0.0032 0.0013 0.0112 15. H 0.0007 0.0256 0.0039 0.0128 0.0124 0.0030 0.0041 0.0033 0.0133 16. C 0.4846 0.0075 0.0021 0.0020 0.0049 0.0460 0.0166 0.0109 0.0457 17. H 0.0100 0.0014 0.0005 0.0008 0.0011 0.0425 0.0096 0.0026 0.0174 18. H 0.0108 0.0029 0.0025 0.0007 0.0011 0.0137 0.0078 0.0079 0.0085 19. H 0.0000 0.0040 0.0008 0.0020 0.0031 0.0153 0.0085 0.0172 0.0076 20. C 0.0040 0.0000 0.4829 0.4796 0.4847 0.0064 0.0034 0.0033 0.0066 21. H 0.0008 0.4829 0.0000 0.0138 0.0101 0.0026 0.0010 0.0012 0.0026 22. H 0.0020 0.4796 0.0138 0.0000 0.0103 0.0023 0.0014 0.0010 0.0045 23. H 0.0031 0.4847 0.0101 0.0103 0.0000 0.0031 0.0010 0.0019 0.0039 24. C 0.0153 0.0064 0.0026 0.0023 0.0031 0.0000 0.4761 0.4782 0.5066 25. H 0.0085 0.0034 0.0010 0.0014 0.0010 0.4761 0.0000 0.0117 0.0247 26. H 0.0172 0.0033 0.0012 0.0010 0.0019 0.4782 0.0117 0.0000 0.0286 27. C 0.0076 0.0066 0.0026 0.0045 0.0039 0.5066 0.0247 0.0286 0.0000 28. H 0.0013 0.0050 0.0012 0.0018 0.0009 0.0269 0.0529 0.0210 0.4810 29. H 0.0008 0.0024 0.0008 0.0006 0.0008 0.0283 0.0246 0.0063 0.4785 30. C 0.0055 0.0457 0.0430 0.0124 0.0165 0.0338 0.0129 0.0060 0.0086 31. H 0.0015 0.0168 0.0116 0.0071 0.0089 0.0071 0.0016 0.0016 0.0068 32. H 0.0019 0.0097 0.0022 0.0072 0.0177 0.0118 0.0093 0.0025 0.0039 33. C 0.0140 0.0466 0.0171 0.0070 0.0072 0.0427 0.0464 0.0164 0.0231 34. H 0.0047 0.0080 0.0029 0.0032 0.0011 0.0228 0.0158 0.0060 0.0152 35. H 0.0107 0.0133 0.0090 0.0012 0.0009 0.0197 0.0057 0.0081 0.0103 36. C 0.0036 0.0076 0.0018 0.0027 0.0055 0.0209 0.0084 0.0082 0.0438 37. H 0.0010 0.0039 0.0008 0.0010 0.0030 0.0070 0.0028 0.0017 0.0142 38. H 0.0012 0.0021 0.0008 0.0018 0.0013 0.0084 0.0074 0.0041 0.0153 39. H 0.0019 0.0019 0.0007 0.0007 0.0012 0.0092 0.0048 0.0061 0.0440 40. S 0.0034 0.0111 0.0092 0.0141 0.0025 0.0072 0.0031 0.0042 0.0074 Atom 28 29 30 31 32 33 34 35 36 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0206 0.0275 0.0448 0.0297 0.0334 0.0362 0.0203 0.0271 0.0543 2. S 0.0048 0.0075 0.0269 0.0103 0.0055 0.0196 0.0115 0.0172 0.0328 3. S 0.0110 0.0170 0.0406 0.0413 0.0234 0.0133 0.0071 0.0070 0.0331 4. S 0.0027 0.0054 0.0122 0.0103 0.0050 0.0084 0.0039 0.0044 0.0260 5. S 0.0025 0.0032 0.0162 0.0078 0.0077 0.0063 0.0054 0.0041 0.0146 6. N 0.0302 0.0451 0.0110 0.0057 0.0056 0.0137 0.0063 0.0063 0.4837 7. N 0.0181 0.0503 0.0535 0.0161 0.0538 0.4829 0.0313 0.0423 0.0160 8. O 0.0074 0.0092 0.0268 0.0171 0.0222 0.0279 0.0079 0.0079 0.0230 9. N 0.0062 0.0048 0.4859 0.0319 0.0669 0.0500 0.0172 0.0486 0.0198 10. C 0.0225 0.0176 0.0357 0.0131 0.0062 0.0085 0.0075 0.0031 0.0459 11. H 0.0154 0.0060 0.0067 0.0033 0.0014 0.0066 0.0029 0.0035 0.0147 12. H 0.0050 0.0087 0.0123 0.0085 0.0025 0.0036 0.0014 0.0028 0.0110 13. C 0.0163 0.0103 0.0432 0.0465 0.0171 0.0222 0.0107 0.0126 0.0460 14. H 0.0206 0.0017 0.0227 0.0150 0.0055 0.0150 0.0192 0.0026 0.0085 15. H 0.0028 0.0009 0.0177 0.0056 0.0100 0.0102 0.0015 0.0009 0.0122 16. C 0.0087 0.0134 0.0215 0.0067 0.0075 0.0443 0.0334 0.0258 0.0077 17. H 0.0025 0.0092 0.0076 0.0070 0.0048 0.0155 0.0071 0.0034 0.0025 18. H 0.0032 0.0016 0.0087 0.0031 0.0065 0.0454 0.0138 0.0135 0.0021 19. H 0.0013 0.0008 0.0055 0.0015 0.0019 0.0140 0.0047 0.0107 0.0036 20. C 0.0050 0.0024 0.0457 0.0168 0.0097 0.0466 0.0080 0.0133 0.0076 21. H 0.0012 0.0008 0.0430 0.0116 0.0022 0.0171 0.0029 0.0090 0.0018 22. H 0.0018 0.0006 0.0124 0.0071 0.0072 0.0070 0.0032 0.0012 0.0027 23. H 0.0009 0.0008 0.0165 0.0089 0.0177 0.0072 0.0011 0.0009 0.0055 24. C 0.0269 0.0283 0.0338 0.0071 0.0118 0.0427 0.0228 0.0197 0.0209 25. H 0.0529 0.0246 0.0129 0.0016 0.0093 0.0464 0.0158 0.0057 0.0084 26. H 0.0210 0.0063 0.0060 0.0016 0.0025 0.0164 0.0060 0.0081 0.0082 27. C 0.4810 0.4785 0.0086 0.0068 0.0039 0.0231 0.0152 0.0103 0.0438 28. H 0.0000 0.0132 0.0079 0.0032 0.0009 0.0110 0.0203 0.0016 0.0341 29. H 0.0132 0.0000 0.0030 0.0037 0.0035 0.0128 0.0024 0.0011 0.0259 30. C 0.0079 0.0030 0.0000 0.4740 0.4786 0.5056 0.0273 0.0271 0.0065 31. H 0.0032 0.0037 0.4740 0.0000 0.0114 0.0226 0.0521 0.0248 0.0028 32. H 0.0009 0.0035 0.4786 0.0114 0.0000 0.0278 0.0217 0.0055 0.0040 33. C 0.0110 0.0128 0.5056 0.0226 0.0278 0.0000 0.4815 0.4790 0.0064 34. H 0.0203 0.0024 0.0273 0.0521 0.0217 0.4815 0.0000 0.0126 0.0050 35. H 0.0016 0.0011 0.0271 0.0248 0.0055 0.4790 0.0126 0.0000 0.0024 36. C 0.0341 0.0259 0.0065 0.0028 0.0040 0.0064 0.0050 0.0024 0.0000 37. H 0.0049 0.0131 0.0032 0.0013 0.0018 0.0032 0.0008 0.0013 0.4845 38. H 0.0080 0.0051 0.0030 0.0018 0.0011 0.0021 0.0010 0.0008 0.4829 39. H 0.0139 0.0132 0.0028 0.0022 0.0010 0.0040 0.0018 0.0013 0.4802 40. S 0.0021 0.0037 0.0142 0.0106 0.0048 0.0050 0.0031 0.0034 0.0112 Atom 37 38 39 40 ---- ------ ------ ------ ------ 1. Mo 0.0387 0.0164 0.0311 0.1019 2. S 0.0160 0.0061 0.0370 0.1402 3. S 0.0250 0.0182 0.0107 0.1415 4. S 0.0051 0.0052 0.0157 0.5089 5. S 0.0109 0.0074 0.0079 0.5094 6. N 0.0576 0.0316 0.0305 0.0248 7. N 0.0054 0.0042 0.0043 0.0251 8. O 0.0242 0.0203 0.0172 0.0349 9. N 0.0058 0.0067 0.0054 0.0114 10. C 0.0146 0.0436 0.0129 0.0171 11. H 0.0098 0.0098 0.0100 0.0124 12. H 0.0177 0.0023 0.0088 0.0037 13. C 0.0053 0.0171 0.0087 0.0054 14. H 0.0013 0.0023 0.0030 0.0031 15. H 0.0007 0.0096 0.0014 0.0015 16. C 0.0038 0.0017 0.0039 0.0137 17. H 0.0008 0.0006 0.0032 0.0084 18. H 0.0008 0.0010 0.0018 0.0033 19. H 0.0010 0.0012 0.0019 0.0034 20. C 0.0039 0.0021 0.0019 0.0111 21. H 0.0008 0.0008 0.0007 0.0092 22. H 0.0010 0.0018 0.0007 0.0141 23. H 0.0030 0.0013 0.0012 0.0025 24. C 0.0070 0.0084 0.0092 0.0072 25. H 0.0028 0.0074 0.0048 0.0031 26. H 0.0017 0.0041 0.0061 0.0042 27. C 0.0142 0.0153 0.0440 0.0074 28. H 0.0049 0.0080 0.0139 0.0021 29. H 0.0131 0.0051 0.0132 0.0037 30. C 0.0032 0.0030 0.0028 0.0142 31. H 0.0013 0.0018 0.0022 0.0106 32. H 0.0018 0.0011 0.0010 0.0048 33. C 0.0032 0.0021 0.0040 0.0050 34. H 0.0008 0.0010 0.0018 0.0031 35. H 0.0013 0.0008 0.0013 0.0034 36. C 0.4845 0.4829 0.4802 0.0112 37. H 0.0000 0.0106 0.0103 0.0027 38. H 0.0106 0.0000 0.0141 0.0030 39. H 0.0103 0.0141 0.0000 0.0075 40. S 0.0027 0.0030 0.0075 0.0000 NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: User-requested molecular units: 1. 2. Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 3 0.95 111.08257 1.91743 42 42 0 15 9 7 2 3 0.94 111.26360 1.73640 42 40 0 17 8 5 3 3 0.91 111.26360 1.73640 42 40 0 17 8 5 4 3 0.90 111.26488 1.73512 42 40 0 17 7 5 5 3 0.89 111.27093 1.72907 42 40 0 17 6 5 6 3 0.88 111.27434 1.72566 42 40 0 17 4 5 7 3 0.87 111.27653 1.72347 42 40 0 17 2 5 8 3 0.79 111.07488 1.92512 42 39 0 18 2 5 9 3 0.78 111.07488 1.92512 42 39 0 18 2 5 10 3 0.77 110.85765 2.14235 42 38 0 19 0 5 11 3 0.75 110.61991 2.38009 42 37 0 20 0 5 12 3 0.87 111.27653 1.72347 42 40 0 17 2 5 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Effective core 14.00000 Core 41.99863 ( 99.997% of 42) Valence Lewis 55.27790 ( 96.979% of 57) ================== ============================= Total Lewis 111.27653 ( 98.475% of 113) ----------------------------------------------------- Valence non-Lewis 1.49644 ( 1.324% of 113) Rydberg non-Lewis 0.22703 ( 0.201% of 113) ================== ============================= Total non-Lewis 1.72347 ( 1.525% of 113) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (0.99996) CR ( 1)Mo 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (0.99988) CR ( 2)Mo 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99985) CR ( 3)Mo 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99914) CR ( 4)Mo 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.00000) CR ( 1) S 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.00000) CR ( 2) S 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.00000) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.00000) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.00000) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.00000) CR ( 1) S 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) CR ( 2) S 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.00000) CR ( 3) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.00000) CR ( 4) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.00000) CR ( 5) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.00000) CR ( 1) S 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.00000) CR ( 2) S 4 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.00000) CR ( 3) S 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.00000) CR ( 4) S 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.00000) CR ( 5) S 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.00000) CR ( 1) S 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.00000) CR ( 2) S 5 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.00000) CR ( 3) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.00000) CR ( 4) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.00000) CR ( 5) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.99999) CR ( 1) N 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.99999) CR ( 1) N 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.00000) CR ( 1) O 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (0.99999) CR ( 1) N 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (0.99999) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (0.99999) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (0.99999) CR ( 1) C 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (0.99999) CR ( 1) C 20 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (0.99999) CR ( 1) C 24 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (0.99999) CR ( 1) C 27 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (0.99999) CR ( 1) C 30 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (0.99999) CR ( 1) C 33 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (0.99999) CR ( 1) C 36 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.00000) CR ( 1) S 40 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.00000) CR ( 2) S 40 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.00000) CR ( 3) S 40 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.00000) CR ( 4) S 40 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.00000) CR ( 5) S 40 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (0.89133) LP ( 1)Mo 1 s( 0.08%)p 0.26( 0.02%)d99.99( 99.81%) f 0.91( 0.07%)g 0.33( 0.03%) 0.0000 -0.0157 0.0225 0.0021 -0.0019 -0.0008 -0.0001 0.0000 0.0099 0.0067 0.0051 0.0004 0.0000 -0.0008 0.0000 0.0002 -0.0002 0.0000 -0.0028 -0.0019 -0.0036 0.0009 -0.0038 0.0023 -0.0001 0.0001 0.0298 -0.0080 0.0021 -0.0008 0.0350 0.0003 0.0002 0.0002 -0.9972 0.0027 -0.0093 -0.0037 -0.0374 -0.0036 -0.0037 0.0018 -0.0021 -0.0009 0.0002 0.0028 0.0010 -0.0006 0.0016 0.0007 -0.0001 -0.0236 -0.0090 0.0001 -0.0003 -0.0003 0.0001 0.0052 0.0032 -0.0001 0.0008 0.0006 -0.0001 0.0023 0.0000 -0.0001 0.0002 -0.0006 0.0000 0.0108 -0.0006 -0.0001 0.0000 0.0058 -0.0002 -0.0003 0.0000 0.0097 0.0007 -0.0002 0.0001 44. (0.97892) LP ( 1) S 2 s( 62.77%)p 0.59( 37.20%)d 0.00( 0.03%) f 0.00( 0.00%)g 0.00( 0.00%) 0.0000 0.0000 0.7922 -0.0035 0.0015 -0.0004 0.0000 0.0000 0.0000 0.0000 0.1320 -0.0096 -0.0002 -0.0003 0.0000 0.0000 -0.5945 0.0189 -0.0060 -0.0012 0.0000 0.0000 0.0254 -0.0047 -0.0003 -0.0003 0.0000 0.0019 -0.0024 -0.0014 -0.0005 0.0037 0.0002 0.0008 0.0002 -0.0053 0.0033 0.0003 0.0002 0.0017 -0.0071 -0.0012 0.0000 0.0142 -0.0036 0.0014 0.0002 -0.0011 0.0005 -0.0008 -0.0003 0.0029 -0.0003 0.0009 -0.0001 0.0038 0.0000 -0.0011 0.0003 -0.0036 -0.0005 -0.0004 0.0002 0.0000 -0.0002 0.0003 -0.0003 -0.0007 0.0001 0.0013 45. (0.87187) LP ( 2) S 2 s( 0.33%)p99.99( 99.52%)d 0.31( 0.10%) f 0.15( 0.05%)g 0.00( 0.00%) 0.0000 0.0000 0.0564 0.0112 -0.0013 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.2355 0.0057 0.0011 0.0001 0.0000 0.0000 -0.0190 -0.0018 0.0014 -0.0003 0.0000 0.0000 -0.9691 0.0067 -0.0045 0.0023 0.0000 -0.0114 0.0052 0.0003 0.0000 -0.0042 0.0000 0.0002 -0.0002 -0.0250 0.0080 0.0010 0.0001 0.0025 -0.0007 -0.0001 -0.0001 -0.0091 0.0074 -0.0002 0.0003 0.0151 -0.0009 0.0131 -0.0004 0.0029 0.0002 -0.0065 0.0005 -0.0063 -0.0001 -0.0027 0.0001 -0.0015 0.0002 -0.0004 0.0005 0.0017 -0.0014 0.0013 0.0022 -0.0005 0.0010 -0.0004 46. (0.76786) LP ( 3) S 2 s( 26.40%)p 2.77( 73.24%)d 0.01( 0.31%) f 0.00( 0.05%)g 0.00( 0.00%) 0.0000 0.0000 0.5135 -0.0176 -0.0013 0.0004 -0.0001 0.0000 0.0000 0.0000 0.3776 0.0051 -0.0081 0.0004 0.0001 0.0000 0.7640 -0.0079 -0.0042 -0.0001 0.0001 0.0000 -0.0772 0.0021 -0.0009 -0.0008 0.0000 0.0346 -0.0129 -0.0012 0.0008 0.0023 0.0031 0.0002 -0.0001 -0.0026 -0.0014 0.0005 -0.0003 -0.0315 0.0047 0.0002 -0.0002 -0.0227 0.0131 0.0008 -0.0004 0.0044 0.0000 -0.0059 0.0000 -0.0100 0.0007 -0.0002 -0.0003 -0.0084 0.0008 -0.0081 0.0010 0.0126 -0.0015 0.0010 0.0003 0.0009 0.0009 -0.0015 0.0015 0.0004 -0.0026 -0.0027 47. (0.97916) LP ( 1) S 3 s( 62.84%)p 0.59( 37.12%)d 0.00( 0.04%) f 0.00( 0.00%)g 0.00( 0.00%) 0.0000 0.0000 0.7927 -0.0031 0.0015 -0.0004 0.0000 0.0000 0.0000 0.0000 0.1332 -0.0095 0.0002 -0.0002 0.0000 0.0000 0.5907 -0.0186 0.0062 0.0013 0.0000 0.0000 0.0634 -0.0058 -0.0002 -0.0003 0.0000 -0.0035 0.0033 0.0015 0.0005 0.0033 0.0002 0.0008 0.0002 0.0038 -0.0024 -0.0004 -0.0002 0.0014 -0.0071 -0.0012 0.0000 0.0152 -0.0044 0.0014 0.0002 -0.0017 0.0005 -0.0006 -0.0003 -0.0029 0.0002 0.0008 -0.0001 -0.0033 0.0000 -0.0011 0.0003 0.0034 0.0005 -0.0004 0.0002 0.0000 -0.0001 -0.0002 -0.0004 0.0007 0.0001 -0.0013 48. (0.87290) LP ( 2) S 3 s( 0.34%)p99.99( 99.50%)d 0.31( 0.11%) f 0.14( 0.05%)g 0.00( 0.00%) 0.0000 0.0000 0.0572 0.0124 -0.0013 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.2100 0.0046 0.0015 0.0001 0.0000 0.0000 0.0754 0.0011 -0.0011 0.0003 0.0000 0.0000 -0.9722 0.0078 -0.0046 0.0023 0.0000 0.0104 -0.0045 -0.0004 0.0001 -0.0038 -0.0001 0.0001 -0.0002 0.0264 -0.0091 -0.0010 -0.0001 0.0039 -0.0014 -0.0003 -0.0001 -0.0074 0.0073 -0.0002 0.0002 0.0153 -0.0009 0.0125 -0.0004 -0.0035 -0.0002 -0.0074 0.0006 0.0056 0.0002 -0.0017 0.0002 0.0018 -0.0003 -0.0008 0.0004 -0.0013 -0.0014 -0.0014 0.0021 0.0006 0.0010 0.0001 49. (0.76852) LP ( 3) S 3 s( 26.32%)p 2.79( 73.33%)d 0.01( 0.30%) f 0.00( 0.05%)g 0.00( 0.00%) 0.0000 0.0000 0.5127 -0.0187 -0.0012 0.0005 -0.0001 0.0000 0.0000 0.0000 0.3775 0.0055 -0.0083 0.0005 0.0001 0.0000 -0.7605 0.0073 0.0045 0.0003 -0.0001 0.0000 -0.1107 0.0025 -0.0007 -0.0009 0.0000 -0.0337 0.0123 0.0012 -0.0008 0.0006 0.0036 0.0001 -0.0001 0.0054 0.0001 -0.0004 0.0003 -0.0316 0.0042 0.0003 -0.0002 -0.0217 0.0133 0.0007 -0.0004 0.0056 -0.0001 -0.0055 0.0000 0.0096 -0.0007 -0.0002 -0.0003 0.0087 -0.0007 -0.0078 0.0009 -0.0127 0.0015 0.0008 0.0004 -0.0011 0.0008 0.0013 0.0017 -0.0003 -0.0025 0.0026 50. (0.99537) LP ( 1) S 4 s( 75.19%)p 0.33( 24.77%)d 0.00( 0.03%) f 0.00( 0.00%)g 0.00( 0.00%) 0.0000 0.0000 0.8670 -0.0137 0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2224 0.0001 -0.0012 -0.0015 -0.0001 0.0000 -0.1859 -0.0016 -0.0019 -0.0012 0.0000 0.0000 0.4045 0.0072 0.0017 0.0013 0.0000 -0.0004 0.0040 0.0010 0.0001 0.0102 -0.0020 -0.0004 0.0001 0.0130 0.0005 0.0006 0.0001 -0.0054 -0.0011 -0.0003 -0.0002 0.0002 0.0018 0.0013 0.0001 -0.0011 -0.0009 -0.0025 0.0010 -0.0027 -0.0001 0.0011 -0.0005 0.0028 -0.0010 0.0027 -0.0018 -0.0019 0.0009 0.0005 -0.0004 0.0001 0.0002 0.0000 0.0004 0.0000 -0.0003 0.0001 51. (0.95017) LP ( 2) S 4 s( 1.01%)p98.09( 98.81%)d 0.15( 0.15%) f 0.04( 0.04%)g 0.00( 0.00%) 0.0000 0.0000 0.1002 0.0048 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.3076 -0.0084 0.0008 0.0003 0.0000 0.0000 -0.6523 -0.0202 0.0000 0.0003 0.0000 0.0000 -0.6834 -0.0225 -0.0022 0.0007 0.0000 -0.0142 0.0034 0.0007 0.0000 0.0019 0.0009 0.0002 0.0000 0.0042 -0.0010 0.0000 0.0000 0.0121 -0.0009 -0.0002 0.0001 0.0328 -0.0040 -0.0013 0.0001 0.0006 -0.0005 0.0012 -0.0008 0.0109 -0.0012 -0.0093 0.0012 0.0097 -0.0012 -0.0074 0.0006 -0.0012 0.0007 -0.0017 0.0014 -0.0018 0.0008 -0.0014 -0.0005 0.0002 -0.0021 -0.0018 52. (0.99528) LP ( 1) S 5 s( 75.05%)p 0.33( 24.91%)d 0.00( 0.03%) f 0.00( 0.00%)g 0.00( 0.00%) 0.0000 0.0000 0.8662 -0.0135 0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2340 -0.0009 -0.0013 -0.0015 0.0000 0.0000 0.1875 0.0020 0.0020 0.0013 0.0000 0.0000 0.3989 0.0071 0.0016 0.0012 0.0000 0.0008 -0.0040 -0.0008 -0.0001 0.0100 -0.0019 -0.0006 0.0001 -0.0131 -0.0007 -0.0004 -0.0001 -0.0055 -0.0010 -0.0003 -0.0002 0.0010 0.0017 0.0012 0.0001 -0.0013 -0.0009 -0.0023 0.0010 0.0026 0.0001 0.0013 -0.0006 -0.0027 0.0010 0.0026 -0.0018 0.0020 -0.0009 0.0005 -0.0005 -0.0001 0.0002 0.0000 0.0004 0.0000 -0.0003 -0.0001 53. (0.94940) LP ( 2) S 5 s( 1.07%)p92.25( 98.75%)d 0.13( 0.14%) f 0.03( 0.04%)g 0.00( 0.00%) 0.0000 0.0000 0.1034 0.0038 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2852 -0.0072 0.0009 0.0002 0.0000 0.0000 0.6484 0.0198 -0.0001 -0.0003 0.0000 0.0000 -0.6962 -0.0225 -0.0023 0.0008 0.0000 0.0141 -0.0031 -0.0009 0.0001 0.0010 0.0005 0.0005 0.0000 -0.0034 0.0010 -0.0003 0.0000 0.0128 -0.0011 -0.0001 0.0000 0.0323 -0.0037 -0.0012 0.0001 0.0010 -0.0006 0.0006 -0.0007 -0.0115 0.0013 -0.0096 0.0012 -0.0092 0.0011 -0.0069 0.0005 0.0015 -0.0008 -0.0016 0.0016 0.0019 0.0007 0.0013 -0.0007 -0.0002 -0.0021 0.0018 54. (0.88378) LP ( 1) N 6 s( 19.06%)p 4.25( 80.93%)d 0.00( 0.01%) f 0.00( 0.00%)g 0.00( 0.00%) 0.0000 0.4362 -0.0185 0.0002 -0.0003 -0.0001 0.0000 -0.6812 -0.0214 -0.0011 -0.0009 0.5838 0.0216 0.0053 0.0006 -0.0586 -0.0013 0.0022 -0.0001 -0.0032 0.0045 -0.0007 -0.0019 -0.0001 0.0003 0.0005 0.0006 -0.0001 -0.0011 0.0002 0.0002 -0.0024 0.0028 -0.0005 0.0021 0.0001 -0.0037 -0.0008 -0.0036 0.0000 0.0011 0.0001 -0.0017 -0.0003 -0.0014 -0.0005 0.0008 -0.0005 0.0010 -0.0006 0.0007 0.0008 0.0019 -0.0001 0.0000 -0.0020 -0.0012 55. (0.88358) LP ( 1) N 7 s( 19.02%)p 4.26( 80.96%)d 0.00( 0.01%) f 0.00( 0.00%)g 0.00( 0.00%) 0.0000 0.4358 -0.0180 0.0004 -0.0003 -0.0001 0.0000 -0.7450 -0.0225 -0.0006 -0.0009 -0.5022 -0.0207 -0.0062 -0.0007 0.0376 0.0000 0.0013 0.0000 0.0044 -0.0046 0.0006 0.0012 0.0001 -0.0001 0.0018 -0.0002 -0.0002 -0.0041 -0.0005 0.0006 -0.0010 0.0023 -0.0006 0.0058 0.0006 -0.0005 -0.0004 -0.0002 -0.0003 0.0012 0.0001 0.0022 0.0002 0.0014 -0.0001 0.0006 0.0007 0.0012 -0.0006 -0.0004 -0.0007 -0.0016 0.0002 -0.0011 -0.0016 0.0016 56. (0.97307) LP ( 1) O 8 s( 68.99%)p 0.45( 30.97%)d 0.00( 0.03%) f 0.00( 0.00%)g 0.00( 0.00%) 0.0000 0.8305 -0.0121 0.0007 -0.0001 -0.0002 0.0000 0.0932 -0.0061 -0.0016 0.0002 0.0175 -0.0002 -0.0003 0.0000 -0.5482 0.0051 0.0123 0.0020 0.0001 0.0000 0.0000 0.0017 0.0006 0.0000 0.0008 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0173 -0.0009 -0.0011 -0.0044 0.0003 0.0011 -0.0001 0.0003 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (0.90395) LP ( 1) N 9 s( 19.12%)p 4.23( 80.87%)d 0.00( 0.01%) f 0.00( 0.00%)g 0.00( 0.00%) 0.0000 0.4368 -0.0200 0.0009 -0.0001 0.0000 0.0000 -0.2446 -0.0066 0.0045 0.0000 -0.0586 -0.0001 0.0003 -0.0001 -0.8627 -0.0323 -0.0024 -0.0006 -0.0013 0.0002 0.0001 -0.0023 -0.0025 0.0007 -0.0025 -0.0003 0.0002 -0.0018 0.0001 0.0003 0.0028 -0.0055 0.0010 0.0011 0.0008 0.0002 0.0006 0.0012 0.0002 0.0025 0.0003 0.0015 0.0001 -0.0048 -0.0004 -0.0030 -0.0003 0.0018 0.0025 0.0005 0.0001 0.0000 0.0011 0.0007 0.0004 0.0004 58. (0.99666) LP ( 1) S 40 s( 76.72%)p 0.30( 23.25%)d 0.00( 0.03%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 0.0000 0.8757 -0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1606 -0.0044 -0.0023 -0.0011 0.0000 0.0000 -0.0013 -0.0001 -0.0001 0.0000 0.0000 0.0000 -0.4545 -0.0060 -0.0024 -0.0013 -0.0001 -0.0001 0.0001 0.0000 0.0000 -0.0126 -0.0003 -0.0002 -0.0001 -0.0001 -0.0001 0.0000 0.0000 0.0064 0.0043 0.0015 0.0000 -0.0092 0.0020 0.0016 -0.0001 -0.0033 0.0016 -0.0046 0.0002 0.0000 0.0000 -0.0026 0.0019 0.0000 0.0000 -0.0030 0.0018 0.0000 0.0000 0.0002 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 59. (0.94238) LP ( 2) S 40 s( 0.38%)p99.99( 99.35%)d 0.61( 0.23%) f 0.10( 0.04%)g 0.01( 0.00%) 0.0000 0.0000 0.0617 -0.0005 0.0003 0.0001 -0.0001 0.0000 0.0000 0.0000 -0.8958 -0.0285 -0.0014 0.0008 0.0000 0.0000 -0.0062 0.0000 -0.0001 0.0000 0.0000 0.0000 0.4358 0.0135 0.0015 -0.0009 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0353 0.0076 0.0006 0.0000 -0.0004 0.0001 0.0000 0.0000 -0.0113 -0.0006 0.0018 -0.0001 0.0295 -0.0031 -0.0019 0.0001 0.0045 -0.0007 0.0017 -0.0005 0.0000 0.0000 -0.0138 0.0019 -0.0003 0.0000 0.0133 -0.0011 0.0003 0.0000 -0.0014 0.0013 0.0000 -0.0025 -0.0001 0.0026 0.0000 0.0024 0.0001 60. (0.99676) BD ( 1)Mo 1- O 8 ( 27.29%) 0.5224*Mo 1 s( 0.02%)p 1.96( 0.04%)d99.99( 99.69%) f 9.63( 0.21%)g 1.39( 0.03%) 0.0000 0.0135 -0.0003 -0.0047 0.0036 0.0006 0.0001 0.0000 0.0017 -0.0034 -0.0008 -0.0004 0.0000 -0.0138 0.0054 0.0037 0.0011 0.0000 0.0111 0.0064 -0.0036 -0.0011 0.0528 -0.0177 0.0014 0.0003 0.3577 0.0242 -0.0067 0.0011 -0.9066 -0.0575 0.0137 -0.0002 -0.0294 -0.0012 0.0009 0.0001 0.1970 0.0127 -0.0015 -0.0027 0.0049 -0.0104 -0.0012 0.0126 -0.0095 -0.0010 -0.0262 0.0303 0.0027 0.0030 0.0057 0.0002 0.0064 -0.0031 -0.0009 -0.0024 -0.0020 0.0000 -0.0022 -0.0013 -0.0001 0.0046 0.0024 -0.0034 0.0029 0.0122 -0.0089 0.0020 -0.0011 0.0039 0.0014 -0.0007 0.0006 -0.0002 0.0013 0.0021 0.0000 0.0001 -0.0001 ( 72.71%) 0.8527* O 8 s( 1.25%)p78.50( 98.29%)d 0.34( 0.43%) f 0.03( 0.03%)g 0.00( 0.00%) 0.0000 0.1116 0.0084 -0.0006 0.0001 0.0000 0.0000 -0.4028 -0.0052 -0.0011 -0.0002 0.8966 0.0138 0.0039 0.0001 0.1286 -0.0003 -0.0008 0.0006 0.0026 -0.0016 0.0002 -0.0267 -0.0002 0.0001 0.0588 0.0003 -0.0001 0.0013 0.0006 -0.0001 0.0094 0.0002 -0.0001 0.0023 0.0001 -0.0078 0.0000 0.0163 0.0001 0.0017 0.0001 -0.0017 -0.0001 -0.0005 0.0000 0.0002 0.0000 0.0003 -0.0009 0.0018 0.0003 -0.0003 -0.0001 0.0000 0.0000 0.0000 61. (0.99622) BD ( 2)Mo 1- O 8 ( 25.89%) 0.5088*Mo 1 s( 0.13%)p 0.83( 0.11%)d99.99( 99.47%) f 1.88( 0.25%)g 0.23( 0.03%) 0.0000 0.0340 0.0013 -0.0111 0.0078 0.0019 0.0002 0.0000 0.0017 -0.0066 -0.0024 -0.0004 0.0000 0.0072 -0.0031 -0.0012 -0.0005 0.0000 0.0266 0.0149 -0.0083 -0.0022 -0.0494 0.0064 -0.0003 -0.0005 0.7113 0.0466 -0.0134 0.0025 0.4018 0.0226 -0.0058 0.0005 0.0130 -0.0019 0.0012 -0.0002 0.5661 0.0343 -0.0051 -0.0071 0.0155 -0.0294 -0.0028 0.0249 -0.0180 -0.0017 0.0116 -0.0121 -0.0011 0.0070 0.0075 0.0003 -0.0036 0.0033 0.0003 -0.0058 -0.0039 0.0002 0.0014 0.0003 0.0002 0.0084 0.0076 -0.0068 0.0053 -0.0070 0.0035 0.0018 -0.0011 -0.0011 -0.0012 -0.0028 0.0010 -0.0007 -0.0004 0.0052 -0.0002 0.0000 -0.0001 ( 74.11%) 0.8609* O 8 s( 7.03%)p13.16( 92.53%)d 0.06( 0.41%) f 0.00( 0.03%)g 0.00( 0.00%) 0.0000 0.2644 0.0202 -0.0011 0.0002 0.0000 0.0000 -0.8208 -0.0092 -0.0026 -0.0001 -0.4370 -0.0063 -0.0018 0.0000 0.2459 -0.0028 -0.0021 0.0014 0.0004 0.0009 -0.0001 -0.0543 -0.0003 0.0001 -0.0291 -0.0001 0.0000 -0.0007 0.0011 -0.0001 0.0161 0.0001 0.0000 0.0027 0.0001 -0.0155 -0.0001 -0.0082 0.0000 0.0015 0.0001 0.0017 0.0001 -0.0004 0.0000 -0.0001 0.0000 0.0004 -0.0018 -0.0009 0.0004 0.0003 -0.0001 0.0000 0.0000 0.0000 62. (0.99523) BD ( 3)Mo 1- O 8 ( 25.11%) 0.5011*Mo 1 s( 0.60%)p 0.23( 0.14%)d99.99( 98.89%) f 0.55( 0.33%)g 0.08( 0.05%) 0.0000 0.0716 0.0181 -0.0202 0.0117 -0.0027 0.0001 0.0000 -0.0237 0.0008 0.0034 0.0020 0.0000 -0.0009 0.0001 -0.0003 0.0001 0.0000 0.0115 0.0253 -0.0053 -0.0008 0.0171 -0.0012 0.0012 -0.0003 -0.5962 -0.0502 0.0081 0.0019 -0.0598 -0.0053 0.0017 0.0002 -0.0498 -0.0140 0.0001 -0.0019 0.7887 0.0410 -0.0216 -0.0087 -0.0023 -0.0450 -0.0033 -0.0042 0.0306 0.0019 0.0004 0.0045 0.0004 -0.0101 -0.0081 0.0003 0.0007 -0.0016 0.0000 -0.0095 -0.0025 0.0001 0.0003 0.0004 -0.0002 0.0145 0.0088 0.0015 -0.0078 -0.0007 -0.0011 -0.0005 0.0006 0.0001 0.0005 0.0027 -0.0009 -0.0002 -0.0001 0.0096 -0.0003 -0.0001 0.0001 ( 74.89%) 0.8654* O 8 s( 22.78%)p 3.37( 76.85%)d 0.01( 0.34%) f 0.00( 0.03%)g 0.00( 0.00%) 0.0000 0.4769 0.0185 -0.0003 0.0001 0.0003 0.0000 0.3876 0.0088 0.0049 -0.0009 0.0021 -0.0002 0.0003 -0.0001 0.7862 -0.0003 -0.0005 0.0016 -0.0005 -0.0001 0.0000 0.0256 -0.0008 0.0001 -0.0008 -0.0001 0.0000 0.0009 -0.0009 0.0000 0.0525 0.0023 -0.0005 0.0163 0.0003 0.0054 -0.0001 -0.0006 0.0000 -0.0008 0.0000 -0.0003 0.0000 -0.0002 0.0001 -0.0002 0.0000 0.0021 0.0003 -0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 63. (0.99306) BD ( 1) S 2- S 4 ( 47.57%) 0.6897* S 2 s( 10.81%)p 8.16( 88.28%)d 0.07( 0.77%) f 0.01( 0.13%)g 0.00( 0.01%) 0.0000 0.0000 0.3229 0.0622 -0.0027 0.0009 0.0000 0.0000 0.0000 0.0000 -0.8758 -0.0538 0.0044 -0.0025 0.0000 0.0000 0.2435 -0.0313 -0.0015 0.0014 0.0000 0.0000 0.2283 0.0196 -0.0017 0.0006 0.0000 -0.0365 0.0113 0.0001 0.0000 -0.0313 -0.0058 -0.0002 0.0000 0.0105 -0.0002 -0.0005 0.0002 0.0578 0.0216 0.0000 0.0001 -0.0365 -0.0010 -0.0010 0.0003 -0.0139 -0.0008 0.0178 0.0013 -0.0027 -0.0002 0.0162 0.0009 0.0000 -0.0012 -0.0218 -0.0025 0.0029 0.0031 0.0014 0.0037 -0.0010 -0.0025 0.0012 -0.0041 0.0019 0.0058 -0.0036 ( 52.43%) 0.7241* S 4 s( 12.56%)p 6.85( 86.09%)d 0.10( 1.23%) f 0.01( 0.10%)g 0.00( 0.01%) 0.0000 0.0000 0.3535 0.0255 -0.0034 0.0005 0.0002 0.0000 0.0000 0.0000 0.8771 -0.0355 -0.0027 -0.0018 0.0001 0.0000 -0.0506 0.0255 -0.0057 0.0000 -0.0001 0.0000 -0.2953 -0.0048 0.0024 0.0009 0.0000 0.0049 -0.0031 0.0002 -0.0001 -0.0565 0.0022 0.0019 -0.0002 0.0012 0.0051 -0.0002 -0.0001 0.0868 -0.0012 -0.0017 0.0001 -0.0385 0.0023 0.0001 -0.0001 0.0116 -0.0007 -0.0142 0.0007 0.0046 -0.0008 -0.0145 -0.0004 -0.0025 0.0004 0.0192 0.0000 -0.0087 0.0009 0.0015 0.0056 -0.0010 -0.0029 0.0010 -0.0037 0.0016 0.0064 -0.0033 64. (0.99337) BD ( 1) S 3- S 5 ( 47.43%) 0.6887* S 3 s( 10.83%)p 8.15( 88.26%)d 0.07( 0.78%) f 0.01( 0.13%)g 0.00( 0.01%) 0.0000 0.0000 0.3229 0.0633 -0.0028 0.0009 0.0001 0.0000 0.0000 0.0000 -0.8819 -0.0550 0.0045 -0.0025 0.0000 0.0000 -0.2528 0.0302 0.0013 -0.0013 0.0000 0.0000 0.1915 0.0193 -0.0014 0.0004 0.0000 0.0380 -0.0116 -0.0002 0.0001 -0.0264 -0.0055 -0.0001 0.0000 -0.0092 -0.0010 0.0007 -0.0002 0.0583 0.0218 0.0002 0.0001 -0.0391 -0.0010 -0.0010 0.0003 -0.0119 -0.0008 0.0190 0.0016 0.0028 0.0002 0.0150 0.0005 -0.0007 0.0011 -0.0224 -0.0025 -0.0032 -0.0032 0.0019 0.0033 0.0010 -0.0029 -0.0013 -0.0035 -0.0018 0.0057 0.0036 ( 52.57%) 0.7250* S 5 s( 12.60%)p 6.83( 86.06%)d 0.10( 1.23%) f 0.01( 0.10%)g 0.00( 0.01%) 0.0000 0.0000 0.3540 0.0249 -0.0036 0.0005 0.0002 0.0000 0.0000 0.0000 0.8860 -0.0349 -0.0029 -0.0018 0.0001 0.0000 0.0466 -0.0255 0.0057 0.0000 0.0001 0.0000 -0.2675 -0.0065 0.0025 0.0007 0.0000 -0.0057 0.0030 -0.0001 0.0000 -0.0517 0.0023 0.0016 -0.0001 -0.0012 -0.0052 0.0003 0.0001 0.0883 -0.0013 -0.0017 0.0001 -0.0415 0.0026 0.0002 -0.0001 0.0105 -0.0007 -0.0160 0.0008 -0.0043 0.0007 -0.0129 -0.0005 0.0032 -0.0005 0.0197 0.0000 0.0083 -0.0008 0.0020 0.0052 0.0010 -0.0035 -0.0011 -0.0031 -0.0015 0.0066 0.0033 65. (0.99344) BD ( 1) S 4- S 40 ( 49.76%) 0.7054* S 4 s( 11.36%)p 7.68( 87.32%)d 0.11( 1.22%) f 0.01( 0.09%)g 0.00( 0.01%) 0.0000 0.0000 0.3347 0.0399 0.0030 0.0001 -0.0001 0.0000 0.0000 0.0000 -0.2614 0.0412 -0.0050 -0.0003 -0.0001 0.0000 0.7247 -0.0351 0.0003 0.0015 -0.0001 0.0000 -0.5258 0.0153 0.0001 -0.0009 0.0001 -0.0313 -0.0055 -0.0004 0.0001 0.0227 0.0063 -0.0008 0.0001 -0.0842 -0.0017 0.0008 -0.0003 -0.0591 -0.0029 0.0005 -0.0001 -0.0058 0.0016 -0.0013 0.0001 0.0159 -0.0005 0.0015 -0.0005 0.0049 0.0002 0.0172 0.0008 0.0148 0.0001 0.0115 0.0002 -0.0018 -0.0013 -0.0041 -0.0016 0.0036 -0.0015 -0.0030 -0.0055 0.0021 -0.0005 0.0050 ( 50.24%) 0.7088* S 40 s( 11.52%)p 7.55( 87.01%)d 0.12( 1.35%) f 0.01( 0.11%)g 0.00( 0.01%) 0.0000 0.0000 0.3369 0.0415 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.2917 0.0032 -0.0036 0.0005 -0.0001 0.0000 -0.6967 0.0491 -0.0024 -0.0004 0.0000 0.0000 0.5451 -0.0099 -0.0039 -0.0003 -0.0001 -0.0555 -0.0003 -0.0004 0.0000 0.0437 -0.0028 -0.0012 0.0002 -0.0851 -0.0056 0.0014 -0.0003 -0.0348 -0.0043 0.0005 -0.0001 0.0017 -0.0013 -0.0013 0.0001 -0.0138 0.0005 0.0062 -0.0006 -0.0034 -0.0005 -0.0161 0.0006 -0.0184 -0.0001 -0.0134 -0.0001 0.0093 -0.0006 -0.0038 -0.0011 0.0048 -0.0028 -0.0026 -0.0060 0.0039 -0.0002 0.0047 66. (0.99339) BD ( 1) S 5- S 40 ( 49.71%) 0.7050* S 5 s( 11.39%)p 7.66( 87.27%)d 0.11( 1.23%) f 0.01( 0.09%)g 0.00( 0.01%) 0.0000 0.0000 0.3352 0.0394 0.0030 0.0001 -0.0002 0.0000 0.0000 0.0000 -0.2464 0.0413 -0.0051 -0.0002 -0.0001 0.0000 -0.7279 0.0351 -0.0004 -0.0015 0.0001 0.0000 -0.5282 0.0164 -0.0001 -0.0009 0.0001 0.0292 0.0054 0.0004 -0.0001 0.0213 0.0059 -0.0007 0.0001 0.0849 0.0019 -0.0008 0.0003 -0.0604 -0.0032 0.0007 -0.0001 -0.0055 0.0019 -0.0013 0.0001 0.0162 -0.0005 0.0012 -0.0004 -0.0051 -0.0002 0.0177 0.0009 -0.0145 -0.0001 0.0110 0.0002 0.0025 0.0013 -0.0042 -0.0013 -0.0035 -0.0017 0.0031 -0.0054 -0.0025 -0.0003 -0.0050 ( 50.29%) 0.7092* S 40 s( 11.60%)p 7.49( 86.92%)d 0.12( 1.35%) f 0.01( 0.11%)g 0.00( 0.01%) 0.0000 0.0000 0.3380 0.0419 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.2828 0.0037 -0.0036 0.0004 -0.0001 0.0000 0.6986 -0.0492 0.0026 0.0005 0.0000 0.0000 0.5465 -0.0100 -0.0039 -0.0002 -0.0001 0.0544 0.0003 0.0004 0.0000 0.0428 -0.0030 -0.0011 0.0002 0.0859 0.0056 -0.0014 0.0003 -0.0361 -0.0043 0.0005 -0.0001 0.0024 -0.0013 -0.0012 0.0001 -0.0139 0.0005 0.0064 -0.0006 0.0037 0.0005 -0.0166 0.0006 0.0180 0.0001 -0.0127 -0.0001 -0.0099 0.0007 -0.0039 -0.0010 -0.0048 -0.0030 0.0025 -0.0058 -0.0041 0.0001 -0.0047 67. (0.98981) BD ( 1) N 6- C 10 ( 62.70%) 0.7918* N 6 s( 27.57%)p 2.62( 72.31%)d 0.00( 0.11%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.5250 0.0061 0.0000 0.0001 0.0001 0.0000 -0.0289 0.0064 0.0005 0.0009 -0.3480 0.0050 0.0031 -0.0006 0.7752 -0.0109 -0.0016 0.0002 -0.0020 -0.0017 -0.0003 0.0103 0.0005 -0.0006 -0.0211 -0.0049 -0.0002 -0.0081 -0.0012 0.0003 0.0214 0.0018 -0.0001 0.0071 0.0011 -0.0026 0.0000 -0.0074 -0.0017 0.0005 -0.0006 0.0027 0.0002 0.0029 0.0002 0.0060 0.0003 0.0007 -0.0006 -0.0035 -0.0012 -0.0002 -0.0001 0.0007 0.0008 0.0002 ( 37.30%) 0.6108* C 10 s( 22.47%)p 3.44( 77.34%)d 0.01( 0.12%) f 0.00( 0.04%)g 0.00( 0.03%) 0.0000 0.4740 0.0062 -0.0018 0.0002 0.0006 0.0000 0.0261 0.0019 0.0018 0.0001 0.3929 -0.0074 0.0015 0.0008 -0.7860 0.0220 -0.0011 -0.0016 -0.0015 -0.0020 0.0002 -0.0038 -0.0045 -0.0001 0.0225 -0.0069 0.0010 -0.0060 0.0002 0.0010 -0.0220 0.0061 -0.0008 -0.0102 0.0010 0.0023 -0.0006 0.0145 0.0036 0.0001 0.0001 -0.0033 0.0000 -0.0009 0.0002 -0.0091 -0.0024 0.0033 -0.0013 -0.0148 -0.0065 0.0021 0.0007 0.0053 0.0018 -0.0003 68. (0.99114) BD ( 1) N 6- C 27 ( 61.78%) 0.7860* N 6 s( 25.58%)p 2.90( 74.29%)d 0.00( 0.12%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.5057 0.0062 -0.0006 0.0004 0.0001 0.0000 0.7233 -0.0091 -0.0029 0.0006 0.4553 -0.0083 -0.0010 -0.0009 -0.1105 0.0012 0.0023 0.0002 0.0220 0.0016 -0.0002 -0.0043 -0.0013 0.0000 -0.0001 -0.0006 -0.0002 0.0213 0.0040 -0.0003 -0.0132 -0.0032 -0.0005 0.0034 0.0004 0.0011 -0.0006 -0.0072 -0.0005 0.0004 -0.0003 -0.0023 -0.0004 -0.0034 -0.0001 0.0081 0.0018 0.0013 0.0012 0.0008 -0.0007 -0.0025 0.0003 -0.0010 -0.0011 0.0020 ( 38.22%) 0.6183* C 27 s( 22.54%)p 3.43( 77.29%)d 0.00( 0.10%) f 0.00( 0.05%)g 0.00( 0.03%) 0.0000 0.4747 0.0066 -0.0009 0.0006 0.0002 0.0001 -0.7588 0.0138 -0.0025 -0.0015 -0.4289 0.0103 -0.0021 -0.0006 0.1135 -0.0010 0.0013 -0.0005 -0.0242 -0.0008 -0.0006 0.0075 0.0005 0.0003 0.0029 0.0002 0.0004 -0.0125 -0.0034 -0.0006 0.0132 0.0051 0.0012 0.0034 0.0016 0.0106 0.0020 0.0006 -0.0007 0.0057 0.0017 0.0093 0.0008 0.0066 -0.0018 -0.0130 -0.0022 0.0059 0.0035 0.0007 -0.0054 -0.0066 0.0003 -0.0065 -0.0067 0.0092 69. (0.98989) BD ( 1) N 6- C 36 ( 63.92%) 0.7995* N 6 s( 27.78%)p 2.60( 72.12%)d 0.00( 0.08%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.5269 0.0125 0.0006 0.0000 0.0000 0.0000 -0.1012 0.0066 0.0026 0.0012 -0.5736 0.0075 -0.0012 0.0010 -0.6178 0.0120 0.0014 0.0017 -0.0020 -0.0013 -0.0003 -0.0085 0.0008 0.0007 0.0215 0.0053 0.0006 -0.0157 -0.0029 0.0000 0.0023 0.0006 0.0001 0.0008 0.0002 -0.0006 -0.0001 -0.0094 -0.0013 0.0014 0.0011 -0.0038 -0.0004 0.0045 0.0004 0.0059 0.0007 -0.0024 0.0004 0.0010 -0.0021 0.0008 -0.0005 -0.0014 0.0013 -0.0001 ( 36.08%) 0.6007* C 36 s( 22.80%)p 3.38( 76.99%)d 0.01( 0.14%) f 0.00( 0.04%)g 0.00( 0.03%) 0.0000 0.4774 0.0079 -0.0016 0.0006 0.0007 0.0001 0.0581 -0.0034 0.0029 0.0005 0.6159 -0.0203 0.0007 0.0006 0.6217 -0.0162 0.0021 0.0014 0.0046 -0.0011 0.0001 0.0059 -0.0033 0.0002 0.0302 0.0081 -0.0008 -0.0142 -0.0053 0.0004 0.0105 -0.0004 0.0002 -0.0036 -0.0013 0.0027 -0.0002 0.0149 0.0014 -0.0031 0.0004 0.0036 -0.0007 -0.0057 0.0000 -0.0098 -0.0020 -0.0090 0.0007 0.0056 -0.0100 0.0028 -0.0032 -0.0076 0.0051 -0.0025 70. (0.99020) BD ( 1) N 7- C 16 ( 63.91%) 0.7995* N 7 s( 27.93%)p 2.58( 71.96%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.5284 0.0127 0.0005 0.0000 0.0000 0.0000 -0.1978 0.0089 0.0041 0.0015 0.7218 -0.0110 0.0003 -0.0013 -0.3991 0.0066 -0.0005 0.0011 0.0023 0.0000 -0.0003 -0.0035 0.0006 0.0004 -0.0162 -0.0047 -0.0006 -0.0230 -0.0035 0.0002 -0.0017 -0.0022 -0.0007 0.0042 0.0008 0.0042 0.0002 0.0036 0.0004 0.0028 0.0011 0.0066 0.0006 0.0057 0.0008 -0.0058 -0.0009 -0.0015 -0.0011 0.0020 -0.0007 -0.0002 -0.0018 0.0016 0.0013 0.0006 ( 36.09%) 0.6007* C 16 s( 22.80%)p 3.38( 76.99%)d 0.01( 0.14%) f 0.00( 0.04%)g 0.00( 0.03%) 0.0000 0.4774 0.0084 -0.0013 0.0007 0.0007 0.0001 0.1472 -0.0027 0.0032 0.0010 -0.7590 0.0206 -0.0009 -0.0011 0.4140 -0.0157 0.0015 0.0007 -0.0123 0.0023 -0.0002 0.0061 -0.0001 -0.0001 -0.0253 -0.0063 0.0006 -0.0202 -0.0084 0.0008 -0.0063 -0.0005 0.0002 -0.0070 -0.0008 -0.0077 -0.0016 -0.0037 -0.0004 -0.0069 -0.0003 -0.0113 -0.0007 -0.0048 0.0011 0.0084 0.0016 -0.0047 -0.0048 0.0073 -0.0042 -0.0008 -0.0084 0.0081 0.0064 0.0048 71. (0.98996) BD ( 1) N 7- C 24 ( 62.29%) 0.7892* N 7 s( 26.72%)p 2.74( 73.15%)d 0.00( 0.11%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.5169 0.0036 -0.0002 0.0003 0.0002 0.0000 0.5861 -0.0043 -0.0036 0.0005 -0.4534 0.0075 -0.0005 0.0007 -0.4269 0.0083 0.0025 0.0000 -0.0202 -0.0012 0.0003 -0.0195 -0.0039 -0.0002 0.0065 0.0019 0.0006 0.0140 0.0032 -0.0001 -0.0064 -0.0008 -0.0001 0.0043 0.0007 0.0055 0.0005 0.0017 -0.0002 0.0041 -0.0003 0.0061 0.0014 -0.0038 -0.0005 -0.0058 -0.0012 -0.0018 0.0013 -0.0016 0.0003 -0.0008 0.0012 0.0021 -0.0007 -0.0012 ( 37.71%) 0.6141* C 24 s( 22.48%)p 3.44( 77.34%)d 0.00( 0.11%) f 0.00( 0.04%)g 0.00( 0.03%) 0.0000 0.4741 0.0056 -0.0015 0.0004 0.0007 0.0000 -0.6024 0.0154 -0.0013 -0.0014 0.4363 -0.0133 0.0012 0.0009 0.4686 -0.0092 0.0034 0.0013 0.0179 -0.0058 0.0007 -0.0206 -0.0041 0.0013 0.0155 0.0030 0.0000 0.0048 0.0055 -0.0003 0.0012 -0.0030 0.0002 -0.0105 -0.0018 -0.0071 -0.0024 -0.0008 0.0006 -0.0036 0.0001 -0.0101 -0.0008 0.0043 -0.0019 0.0114 0.0026 -0.0072 0.0037 -0.0054 0.0027 -0.0063 0.0043 0.0090 -0.0062 -0.0049 72. (0.99074) BD ( 1) N 7- C 33 ( 62.21%) 0.7887* N 7 s( 26.31%)p 2.80( 73.56%)d 0.00( 0.11%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.5128 0.0079 -0.0006 0.0002 0.0000 0.0000 0.2465 -0.0009 0.0012 0.0010 0.1400 -0.0010 -0.0021 0.0006 0.8094 -0.0139 -0.0025 -0.0002 0.0023 0.0024 0.0004 0.0237 0.0029 -0.0003 0.0111 0.0025 -0.0001 0.0020 0.0008 0.0003 0.0205 0.0023 0.0002 0.0095 0.0013 0.0040 0.0013 0.0027 0.0008 -0.0002 0.0000 0.0012 0.0002 0.0011 0.0000 -0.0064 -0.0002 0.0021 0.0024 0.0013 0.0009 0.0017 0.0000 0.0005 0.0004 -0.0003 ( 37.79%) 0.6147* C 33 s( 22.59%)p 3.42( 77.23%)d 0.00( 0.11%) f 0.00( 0.05%)g 0.00( 0.03%) 0.0000 0.4752 0.0081 -0.0007 0.0004 0.0001 0.0001 -0.2809 0.0069 0.0006 -0.0011 -0.1677 0.0003 -0.0007 0.0001 -0.8154 0.0178 -0.0028 -0.0015 -0.0017 -0.0047 -0.0008 -0.0152 -0.0042 -0.0007 -0.0101 -0.0011 -0.0004 0.0004 -0.0021 -0.0004 -0.0262 -0.0014 -0.0009 -0.0137 0.0005 -0.0106 -0.0033 -0.0062 -0.0017 0.0033 0.0002 0.0021 -0.0005 -0.0033 -0.0007 -0.0091 -0.0020 0.0073 0.0124 0.0070 0.0014 0.0041 0.0008 0.0041 -0.0003 0.0010 73. (0.99044) BD ( 1) N 9- C 13 ( 61.62%) 0.7850* N 9 s( 26.15%)p 2.82( 73.70%)d 0.01( 0.13%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.5113 0.0078 -0.0008 0.0003 0.0001 0.0000 0.5983 -0.0092 0.0003 0.0004 -0.6016 0.0131 0.0021 0.0003 0.1299 0.0038 -0.0013 0.0010 -0.0256 -0.0035 -0.0003 0.0121 0.0029 0.0001 -0.0142 -0.0016 0.0003 0.0053 -0.0001 -0.0001 -0.0164 0.0005 0.0004 -0.0039 -0.0006 -0.0084 -0.0009 0.0030 0.0008 -0.0008 -0.0002 0.0029 -0.0006 -0.0076 -0.0009 -0.0033 -0.0009 0.0005 -0.0013 0.0006 -0.0001 0.0016 -0.0005 -0.0008 -0.0033 0.0002 ( 38.38%) 0.6195* C 13 s( 22.96%)p 3.35( 76.86%)d 0.00( 0.10%) f 0.00( 0.05%)g 0.00( 0.03%) 0.0000 0.4790 0.0107 -0.0012 0.0005 0.0003 0.0001 -0.6099 0.0159 -0.0009 -0.0017 0.6083 -0.0129 0.0024 0.0009 -0.1619 0.0017 0.0001 -0.0003 0.0258 0.0051 0.0015 -0.0052 -0.0040 -0.0009 0.0078 0.0016 0.0003 0.0012 -0.0018 -0.0001 0.0148 -0.0013 0.0000 0.0017 0.0019 0.0008 -0.0008 -0.0158 -0.0017 0.0035 0.0008 0.0037 0.0025 0.0083 -0.0002 0.0103 0.0020 0.0049 -0.0039 0.0043 0.0032 0.0071 -0.0046 -0.0035 -0.0120 -0.0010 74. (0.98949) BD ( 1) N 9- C 20 ( 63.94%) 0.7996* N 9 s( 27.60%)p 2.62( 72.28%)d 0.00( 0.10%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.5252 0.0135 0.0003 -0.0002 -0.0001 0.0000 -0.6928 0.0195 0.0010 0.0018 -0.1414 0.0040 0.0007 0.0004 0.4716 0.0000 0.0042 0.0002 0.0011 0.0015 0.0005 -0.0291 -0.0034 0.0001 -0.0062 -0.0004 0.0001 0.0039 0.0036 0.0008 0.0090 0.0023 0.0002 -0.0107 -0.0009 -0.0025 -0.0006 -0.0003 0.0000 0.0038 0.0011 0.0014 0.0004 -0.0060 -0.0006 -0.0043 -0.0004 -0.0020 0.0002 -0.0001 0.0013 0.0005 -0.0021 -0.0014 0.0016 0.0015 ( 36.06%) 0.6005* C 20 s( 22.74%)p 3.39( 77.05%)d 0.01( 0.14%) f 0.00( 0.04%)g 0.00( 0.03%) 0.0000 0.4767 0.0117 -0.0021 0.0005 0.0006 0.0001 0.6847 -0.0207 0.0040 0.0010 0.1355 -0.0005 0.0006 0.0004 -0.5314 0.0211 0.0006 -0.0001 0.0089 0.0002 -0.0002 -0.0274 -0.0096 0.0012 -0.0041 -0.0032 0.0004 0.0196 0.0035 -0.0006 -0.0019 0.0046 -0.0006 0.0121 0.0007 0.0057 0.0017 0.0041 0.0009 -0.0075 0.0003 0.0003 0.0007 0.0082 0.0007 0.0090 0.0010 -0.0092 0.0038 -0.0008 0.0071 0.0027 -0.0087 -0.0053 0.0046 0.0063 75. (0.98920) BD ( 1) N 9- C 30 ( 62.18%) 0.7885* N 9 s( 27.12%)p 2.68( 72.73%)d 0.00( 0.13%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.5208 0.0059 -0.0003 0.0002 0.0002 0.0000 0.3166 -0.0002 0.0008 0.0004 0.7825 -0.0159 -0.0017 -0.0001 0.1204 0.0042 -0.0023 0.0010 0.0227 0.0021 0.0000 0.0051 0.0022 0.0003 0.0181 0.0025 -0.0002 -0.0123 -0.0031 -0.0006 -0.0150 0.0002 0.0004 -0.0037 -0.0006 -0.0071 -0.0006 -0.0059 -0.0011 0.0016 -0.0005 -0.0030 0.0003 -0.0065 -0.0012 -0.0055 -0.0006 0.0004 -0.0010 -0.0010 0.0009 -0.0015 -0.0009 0.0000 0.0004 -0.0032 ( 37.82%) 0.6150* C 30 s( 22.79%)p 3.38( 77.02%)d 0.00( 0.11%) f 0.00( 0.05%)g 0.00( 0.03%) 0.0000 0.4773 0.0093 -0.0019 0.0002 0.0006 0.0000 -0.2993 0.0133 0.0012 -0.0006 -0.8116 0.0209 -0.0022 -0.0019 -0.1464 0.0039 -0.0001 -0.0003 -0.0157 0.0078 -0.0011 -0.0022 0.0048 0.0001 0.0081 -0.0047 -0.0012 -0.0218 0.0031 0.0010 0.0142 -0.0038 0.0002 0.0046 0.0024 0.0122 0.0021 0.0074 -0.0001 0.0000 0.0006 -0.0011 -0.0019 0.0115 0.0006 0.0086 0.0022 0.0051 -0.0024 -0.0057 0.0036 -0.0071 -0.0037 -0.0021 0.0033 -0.0124 76. (0.98840) BD ( 1) C 10- H 11 ( 62.22%) 0.7888* C 10 s( 24.95%)p 3.00( 74.92%)d 0.00( 0.08%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4995 -0.0081 -0.0011 -0.0003 -0.0001 0.0000 -0.7023 -0.0158 -0.0005 0.0006 -0.5051 0.0018 0.0013 0.0010 0.0250 -0.0045 -0.0022 0.0005 -0.0201 -0.0010 -0.0003 -0.0005 0.0012 -0.0003 -0.0017 -0.0022 -0.0003 0.0111 0.0065 -0.0006 0.0142 0.0008 -0.0004 -0.0036 -0.0001 -0.0054 0.0016 0.0117 0.0015 -0.0016 -0.0002 -0.0031 -0.0004 0.0006 -0.0010 -0.0066 -0.0022 0.0046 0.0016 0.0018 0.0003 -0.0072 0.0005 -0.0005 -0.0082 0.0074 ( 37.78%) 0.6147* H 11 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0044 0.0000 0.0002 -0.0170 0.0070 -0.0004 -0.0124 0.0047 -0.0006 0.0015 -0.0006 0.0003 0.0081 0.0025 -0.0014 -0.0003 -0.0001 -0.0002 0.0001 0.0006 -0.0024 -0.0017 0.0008 -0.0045 -0.0040 -0.0003 -0.0006 -0.0027 0.0071 77. (0.98934) BD ( 1) C 10- H 12 ( 60.07%) 0.7751* C 10 s( 24.05%)p 3.15( 75.83%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4904 -0.0086 0.0013 -0.0003 -0.0002 0.0000 0.7100 0.0163 0.0004 0.0000 -0.4990 0.0036 0.0018 0.0003 0.0695 -0.0042 -0.0009 0.0009 0.0192 0.0001 -0.0001 0.0049 0.0013 0.0005 0.0011 -0.0022 -0.0001 0.0111 0.0068 -0.0002 0.0129 -0.0013 -0.0005 -0.0029 -0.0003 0.0052 -0.0015 0.0107 0.0014 -0.0016 0.0001 0.0010 -0.0001 0.0007 0.0011 -0.0072 -0.0018 0.0041 -0.0025 0.0027 0.0002 0.0066 -0.0016 -0.0020 -0.0073 -0.0076 ( 39.93%) 0.6319* H 12 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9995 -0.0041 0.0000 0.0000 0.0228 -0.0010 0.0013 -0.0129 0.0062 -0.0014 0.0030 -0.0016 0.0003 -0.0070 -0.0021 0.0012 0.0004 -0.0009 -0.0004 0.0016 0.0007 -0.0037 -0.0013 0.0015 0.0040 -0.0037 -0.0004 0.0018 0.0023 0.0067 78. (0.99355) BD ( 1) C 10- C 13 ( 49.86%) 0.7061* C 10 s( 28.43%)p 2.51( 71.45%)d 0.00( 0.07%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 0.5330 0.0152 0.0010 0.0004 0.0000 0.0000 -0.0183 -0.0018 0.0016 0.0005 0.5828 0.0101 -0.0005 0.0003 0.6116 -0.0167 -0.0026 0.0013 0.0014 0.0015 0.0001 -0.0013 -0.0006 0.0000 -0.0231 -0.0038 0.0013 -0.0112 -0.0071 -0.0005 -0.0010 0.0036 0.0010 -0.0041 -0.0023 -0.0002 0.0003 0.0122 0.0002 0.0008 0.0004 -0.0019 -0.0003 0.0003 -0.0001 -0.0125 -0.0016 -0.0045 0.0000 0.0047 -0.0068 -0.0012 0.0009 -0.0065 0.0033 0.0000 ( 50.14%) 0.7081* C 13 s( 28.71%)p 2.48( 71.18%)d 0.00( 0.06%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 0.5356 0.0143 0.0009 0.0003 0.0003 0.0000 0.0206 -0.0070 0.0010 -0.0008 -0.5669 0.0160 0.0025 -0.0008 -0.6242 -0.0081 0.0016 -0.0007 -0.0028 0.0010 -0.0006 0.0033 0.0005 -0.0002 -0.0189 0.0056 0.0012 0.0074 -0.0004 -0.0009 -0.0105 0.0079 -0.0003 0.0023 -0.0004 -0.0030 -0.0006 -0.0119 -0.0018 0.0008 -0.0011 0.0065 -0.0005 0.0048 0.0018 0.0105 0.0010 -0.0049 0.0011 0.0041 -0.0079 -0.0006 0.0013 -0.0046 0.0032 0.0006 79. (0.99094) BD ( 1) C 13- H 14 ( 59.84%) 0.7736* C 13 s( 24.06%)p 3.15( 75.83%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4904 -0.0110 -0.0010 -0.0004 -0.0002 0.0000 0.7670 0.0026 -0.0008 -0.0003 0.4043 0.0093 0.0016 -0.0013 0.0791 -0.0139 -0.0033 -0.0002 -0.0195 0.0057 0.0001 -0.0005 -0.0069 0.0005 -0.0002 -0.0025 -0.0003 -0.0120 0.0003 0.0008 0.0104 -0.0023 0.0004 0.0044 0.0008 0.0012 -0.0008 -0.0107 -0.0016 0.0022 0.0000 0.0054 -0.0002 0.0022 -0.0002 0.0024 0.0025 0.0051 -0.0015 -0.0020 -0.0026 -0.0070 0.0007 0.0038 -0.0012 0.0085 ( 40.16%) 0.6337* H 14 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0026 -0.0004 0.0000 0.0207 -0.0051 0.0021 0.0083 -0.0004 0.0001 0.0034 -0.0030 0.0010 0.0053 0.0023 0.0017 0.0003 0.0017 0.0001 0.0048 0.0017 -0.0048 -0.0015 0.0016 0.0041 0.0028 -0.0014 -0.0020 -0.0017 -0.0067 80. (0.98927) BD ( 1) C 13- H 15 ( 61.11%) 0.7817* C 13 s( 24.19%)p 3.13( 75.71%)d 0.00( 0.06%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4917 -0.0083 0.0010 -0.0004 -0.0001 -0.0001 -0.1931 -0.0104 -0.0030 0.0004 -0.3785 -0.0060 -0.0013 -0.0008 0.7591 0.0112 -0.0014 -0.0007 -0.0061 0.0029 0.0003 0.0065 -0.0025 0.0007 0.0166 -0.0020 0.0001 0.0030 -0.0029 -0.0005 -0.0141 -0.0004 0.0004 0.0019 0.0000 -0.0020 -0.0010 -0.0072 -0.0017 0.0045 0.0005 0.0020 0.0021 0.0032 0.0009 0.0113 0.0002 -0.0008 -0.0040 -0.0105 -0.0032 0.0059 0.0030 0.0024 0.0015 -0.0011 ( 38.89%) 0.6236* H 15 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0029 -0.0001 0.0000 -0.0037 -0.0009 0.0007 -0.0136 0.0013 -0.0009 0.0221 -0.0046 0.0020 0.0014 0.0004 -0.0020 -0.0008 -0.0056 -0.0018 -0.0016 -0.0003 0.0063 0.0016 -0.0033 0.0028 0.0072 0.0021 -0.0026 -0.0009 -0.0009 81. (0.99379) BD ( 1) C 16- H 17 ( 61.25%) 0.7826* C 16 s( 25.80%)p 2.87( 74.07%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.5079 0.0001 0.0001 -0.0002 -0.0002 0.0000 -0.5432 -0.0010 0.0001 0.0001 0.4710 -0.0074 -0.0009 0.0000 0.4726 0.0157 0.0030 -0.0002 -0.0135 -0.0026 0.0001 -0.0197 0.0041 0.0005 0.0162 -0.0011 0.0008 0.0043 0.0009 -0.0004 0.0034 -0.0041 -0.0005 -0.0037 -0.0007 -0.0092 -0.0007 -0.0044 0.0011 -0.0066 0.0008 -0.0048 -0.0014 -0.0012 -0.0008 0.0075 0.0007 -0.0051 0.0017 -0.0051 0.0022 -0.0056 0.0061 0.0070 -0.0058 -0.0027 ( 38.75%) 0.6225* H 17 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0021 0.0001 0.0001 -0.0083 0.0074 -0.0004 0.0117 -0.0042 0.0011 0.0171 0.0012 0.0011 -0.0057 -0.0016 -0.0033 -0.0014 0.0034 0.0016 -0.0010 0.0002 0.0003 -0.0003 0.0040 0.0017 -0.0009 -0.0003 0.0068 -0.0024 -0.0040 82. (0.99375) BD ( 1) C 16- H 18 ( 61.60%) 0.7849* C 16 s( 25.95%)p 2.85( 73.92%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.5094 -0.0036 -0.0004 -0.0002 -0.0001 0.0000 -0.3399 -0.0002 0.0009 -0.0001 -0.1672 -0.0161 -0.0039 -0.0003 -0.7716 -0.0054 -0.0002 0.0000 0.0056 -0.0017 -0.0004 0.0155 0.0005 -0.0003 0.0144 -0.0038 -0.0006 0.0026 0.0016 0.0009 0.0188 -0.0010 0.0006 -0.0043 -0.0004 -0.0048 -0.0008 -0.0014 -0.0019 -0.0035 -0.0003 -0.0070 -0.0015 -0.0001 -0.0002 0.0113 -0.0006 0.0030 0.0112 0.0038 0.0050 0.0072 0.0003 0.0001 0.0001 -0.0013 ( 38.40%) 0.6196* H 18 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0018 0.0002 0.0001 -0.0059 0.0057 -0.0005 -0.0065 -0.0004 0.0000 -0.0205 0.0055 -0.0010 -0.0005 0.0003 0.0045 0.0017 0.0009 0.0007 0.0005 0.0005 0.0062 0.0022 0.0046 0.0070 0.0029 0.0025 0.0025 0.0003 -0.0002 83. (0.99545) BD ( 1) C 16- H 19 ( 59.43%) 0.7709* C 16 s( 25.34%)p 2.94( 74.53%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.5034 -0.0011 0.0011 -0.0001 -0.0001 0.0000 0.7524 0.0116 -0.0029 -0.0006 0.4134 -0.0110 -0.0050 0.0001 -0.0885 0.0095 0.0009 -0.0004 0.0186 0.0026 0.0008 -0.0022 -0.0030 -0.0004 -0.0001 -0.0013 0.0007 0.0171 -0.0048 0.0000 -0.0145 0.0014 0.0003 -0.0085 -0.0001 -0.0059 -0.0008 -0.0017 -0.0001 -0.0040 -0.0007 -0.0077 0.0006 0.0001 0.0012 0.0044 0.0015 0.0057 0.0018 0.0008 -0.0041 -0.0059 0.0013 -0.0056 -0.0046 0.0077 ( 40.57%) 0.6369* H 19 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0034 0.0000 0.0000 0.0219 -0.0002 0.0012 0.0112 -0.0044 0.0019 -0.0008 0.0029 -0.0007 0.0052 0.0018 -0.0009 -0.0004 -0.0015 -0.0002 0.0024 0.0010 -0.0031 -0.0010 -0.0011 0.0042 0.0025 0.0012 0.0022 0.0006 -0.0067 84. (0.99443) BD ( 1) C 20- H 21 ( 61.15%) 0.7820* C 20 s( 25.53%)p 2.91( 74.33%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.5053 -0.0013 0.0003 -0.0001 -0.0002 0.0000 -0.2366 0.0122 0.0032 0.0000 -0.8265 -0.0085 -0.0018 0.0002 -0.0636 -0.0065 0.0001 0.0002 0.0072 0.0039 0.0004 0.0020 0.0012 0.0005 0.0060 -0.0008 -0.0011 -0.0243 0.0040 -0.0003 -0.0137 0.0001 -0.0001 0.0094 0.0008 0.0081 -0.0002 0.0024 0.0007 -0.0046 0.0007 0.0036 -0.0011 0.0025 0.0006 0.0061 0.0015 0.0053 -0.0009 -0.0039 0.0052 -0.0059 0.0010 -0.0008 0.0046 -0.0095 ( 38.85%) 0.6233* H 21 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0017 -0.0003 0.0000 -0.0003 0.0072 -0.0005 -0.0232 0.0042 -0.0015 0.0014 0.0020 0.0004 0.0029 0.0013 -0.0009 0.0002 -0.0004 0.0001 -0.0044 -0.0020 -0.0049 -0.0013 -0.0013 -0.0021 -0.0052 -0.0005 0.0005 -0.0059 -0.0045 85. (0.99327) BD ( 1) C 20- H 22 ( 62.06%) 0.7878* C 20 s( 26.36%)p 2.79( 73.51%)d 0.00( 0.08%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.5135 -0.0015 0.0002 -0.0001 -0.0001 0.0000 -0.6422 0.0026 0.0025 0.0003 0.5162 0.0123 0.0026 0.0002 -0.2363 -0.0123 -0.0002 -0.0002 -0.0212 0.0003 0.0001 0.0130 -0.0006 -0.0001 -0.0104 0.0025 0.0010 -0.0005 0.0034 0.0000 -0.0098 -0.0001 -0.0007 0.0080 0.0011 0.0081 -0.0004 0.0072 -0.0004 -0.0024 -0.0004 -0.0010 0.0015 0.0057 0.0013 0.0046 0.0005 0.0014 -0.0070 0.0043 -0.0035 0.0027 -0.0026 -0.0054 -0.0090 -0.0041 ( 37.94%) 0.6160* H 22 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.00%) f 0.00( 0.01%) 0.9997 -0.0025 -0.0007 0.0001 -0.0154 0.0076 -0.0014 0.0138 -0.0026 0.0001 -0.0055 0.0027 -0.0003 -0.0048 -0.0022 0.0013 0.0009 -0.0012 -0.0005 0.0013 0.0004 -0.0036 -0.0011 -0.0035 -0.0033 0.0017 0.0015 -0.0038 -0.0026 -0.0062 86. (0.99578) BD ( 1) C 20- H 23 ( 59.35%) 0.7704* C 20 s( 25.26%)p 2.95( 74.61%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.5026 -0.0043 0.0007 -0.0002 0.0000 0.0000 0.2448 0.0190 0.0012 -0.0005 0.1750 0.0024 0.0004 -0.0003 0.8094 -0.0026 -0.0047 0.0005 0.0044 -0.0015 -0.0008 0.0179 -0.0046 0.0004 0.0096 -0.0008 0.0001 0.0021 -0.0022 -0.0008 0.0207 0.0022 0.0007 0.0041 0.0001 0.0049 0.0020 0.0022 0.0008 -0.0033 0.0000 0.0009 0.0006 0.0080 -0.0003 0.0084 0.0000 0.0076 0.0084 0.0064 0.0001 0.0043 0.0017 0.0035 -0.0002 0.0011 ( 40.65%) 0.6376* H 23 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.00%) f 0.00( 0.01%) 0.9996 -0.0038 0.0000 0.0000 0.0089 0.0035 -0.0006 0.0040 -0.0003 0.0000 0.0231 -0.0039 0.0025 0.0002 0.0001 0.0021 0.0010 0.0020 0.0008 0.0007 0.0000 0.0054 0.0020 -0.0065 -0.0046 -0.0036 0.0000 -0.0014 -0.0003 -0.0007 87. (0.98850) BD ( 1) C 24- H 25 ( 61.93%) 0.7870* C 24 s( 24.75%)p 3.04( 75.12%)d 0.00( 0.08%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4974 -0.0103 -0.0016 -0.0003 -0.0001 0.0000 -0.2767 -0.0135 -0.0036 0.0001 -0.0409 -0.0037 -0.0001 -0.0008 -0.8202 -0.0068 0.0010 0.0009 -0.0027 -0.0007 0.0006 0.0177 -0.0056 -0.0008 0.0033 -0.0025 -0.0002 0.0020 -0.0005 0.0000 -0.0201 0.0012 0.0003 -0.0052 -0.0009 -0.0040 -0.0027 0.0015 -0.0003 -0.0008 -0.0014 -0.0029 -0.0013 -0.0012 -0.0002 0.0132 0.0004 0.0078 0.0106 0.0024 0.0038 0.0025 0.0010 -0.0025 0.0002 -0.0009 ( 38.07%) 0.6170* H 25 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0035 0.0003 0.0002 -0.0061 0.0029 0.0004 -0.0025 0.0002 -0.0002 -0.0201 0.0089 -0.0006 -0.0015 0.0002 0.0031 0.0014 0.0002 0.0002 -0.0010 0.0001 0.0085 0.0029 0.0073 0.0063 0.0009 0.0014 0.0007 0.0001 -0.0003 88. (0.98843) BD ( 1) C 24- H 26 ( 60.23%) 0.7761* C 24 s( 24.00%)p 3.16( 75.88%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4899 -0.0062 0.0017 -0.0004 -0.0003 0.0000 0.7385 0.0077 -0.0026 -0.0002 0.4610 0.0076 -0.0013 -0.0010 0.0250 0.0126 0.0007 -0.0001 -0.0185 0.0019 0.0002 0.0054 -0.0064 0.0000 0.0009 -0.0024 -0.0004 0.0118 -0.0008 0.0004 0.0129 0.0027 0.0002 -0.0098 -0.0016 -0.0069 -0.0008 0.0000 -0.0002 -0.0039 0.0006 -0.0064 0.0006 -0.0018 -0.0004 0.0041 0.0022 0.0053 -0.0021 -0.0019 -0.0045 -0.0060 -0.0007 -0.0016 -0.0053 0.0081 ( 39.77%) 0.6307* H 26 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9995 -0.0042 0.0001 0.0000 0.0232 -0.0040 0.0016 0.0124 -0.0024 0.0010 0.0030 0.0039 -0.0004 0.0062 0.0019 -0.0004 0.0000 -0.0001 0.0000 0.0031 0.0012 -0.0042 -0.0012 0.0003 0.0049 0.0027 0.0002 0.0004 0.0004 -0.0073 89. (0.99387) BD ( 1) C 24- C 27 ( 49.74%) 0.7052* C 24 s( 28.67%)p 2.48( 71.20%)d 0.00( 0.07%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 0.5352 0.0161 0.0011 0.0003 0.0000 0.0000 0.1148 -0.0172 -0.0009 0.0007 -0.7702 0.0073 0.0020 -0.0012 0.3243 0.0085 0.0008 0.0006 -0.0003 -0.0042 -0.0009 0.0036 0.0030 0.0001 -0.0174 0.0061 -0.0007 -0.0181 0.0028 -0.0010 0.0056 -0.0002 -0.0007 -0.0096 -0.0012 -0.0101 -0.0010 -0.0011 -0.0014 -0.0017 -0.0003 -0.0048 -0.0006 -0.0009 0.0018 0.0107 0.0011 -0.0005 -0.0021 0.0063 -0.0006 0.0019 -0.0029 0.0057 0.0062 0.0039 ( 50.26%) 0.7090* C 27 s( 29.16%)p 2.43( 70.73%)d 0.00( 0.06%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 0.5398 0.0149 0.0006 0.0004 0.0003 0.0000 -0.1438 -0.0164 0.0002 -0.0011 0.7708 -0.0066 -0.0014 0.0013 -0.3034 0.0094 0.0018 -0.0012 0.0098 -0.0069 0.0004 -0.0027 0.0016 -0.0001 0.0095 -0.0011 -0.0011 0.0179 -0.0036 -0.0009 0.0047 -0.0037 -0.0005 0.0048 0.0000 0.0122 0.0019 -0.0012 0.0006 0.0050 -0.0005 0.0068 0.0020 0.0003 0.0012 -0.0095 -0.0003 -0.0011 -0.0023 0.0069 0.0011 0.0013 -0.0038 0.0058 0.0048 0.0028 90. (0.99049) BD ( 1) C 27- H 28 ( 60.10%) 0.7752* C 27 s( 24.22%)p 3.12( 75.67%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4921 -0.0093 -0.0011 -0.0004 -0.0001 0.0000 0.4038 -0.0104 -0.0032 0.0002 0.0335 0.0060 0.0015 0.0007 0.7696 0.0101 0.0018 -0.0011 0.0006 0.0010 -0.0005 -0.0161 -0.0016 0.0004 -0.0044 0.0043 0.0005 -0.0027 -0.0037 0.0006 -0.0184 0.0070 -0.0002 0.0026 0.0022 0.0034 0.0018 -0.0037 0.0008 0.0029 0.0005 0.0063 0.0006 -0.0006 0.0001 -0.0100 -0.0010 0.0009 0.0096 -0.0008 0.0076 0.0034 0.0029 0.0007 0.0005 -0.0017 ( 39.90%) 0.6317* H 28 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0026 -0.0003 0.0000 0.0130 -0.0050 0.0019 0.0012 0.0003 0.0000 0.0186 -0.0033 0.0011 0.0011 0.0001 0.0076 0.0024 0.0000 0.0004 0.0015 0.0007 0.0051 0.0022 -0.0026 -0.0076 -0.0002 -0.0038 -0.0008 -0.0011 0.0005 91. (0.98828) BD ( 1) C 27- H 29 ( 61.11%) 0.7818* C 27 s( 23.99%)p 3.16( 75.91%)d 0.00( 0.06%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4897 -0.0070 0.0011 -0.0004 -0.0002 -0.0001 0.4885 0.0014 -0.0035 0.0000 -0.4678 -0.0091 0.0012 0.0012 -0.5490 -0.0125 -0.0019 0.0000 0.0129 0.0001 -0.0007 0.0144 -0.0024 0.0000 -0.0132 0.0002 -0.0006 -0.0018 -0.0020 0.0003 -0.0049 0.0042 0.0001 0.0055 -0.0002 0.0090 0.0016 0.0028 -0.0015 0.0071 0.0013 0.0022 0.0014 0.0018 -0.0004 -0.0066 -0.0009 -0.0071 -0.0005 -0.0021 0.0007 -0.0077 0.0050 0.0054 -0.0029 -0.0030 ( 38.89%) 0.6236* H 29 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9995 -0.0027 0.0000 0.0000 0.0168 -0.0038 0.0020 -0.0117 0.0021 -0.0007 -0.0171 0.0010 -0.0007 -0.0055 -0.0014 -0.0056 -0.0017 0.0045 0.0016 0.0006 0.0002 0.0004 0.0002 -0.0032 -0.0032 0.0023 0.0005 -0.0064 0.0017 0.0033 92. (0.98822) BD ( 1) C 30- H 31 ( 62.36%) 0.7897* C 30 s( 24.95%)p 3.00( 74.93%)d 0.00( 0.08%) f 0.00( 0.03%)g 0.00( 0.02%) 0.0000 0.4994 -0.0085 -0.0011 -0.0002 -0.0003 0.0000 -0.6701 -0.0122 -0.0009 0.0012 0.5467 0.0037 -0.0018 -0.0004 -0.0346 -0.0103 -0.0009 -0.0004 0.0227 0.0019 -0.0003 -0.0038 -0.0034 -0.0002 -0.0046 -0.0044 0.0006 0.0067 0.0028 -0.0005 0.0116 0.0014 0.0005 0.0059 0.0013 0.0108 0.0014 0.0050 0.0000 0.0014 -0.0006 -0.0060 0.0009 0.0041 0.0006 0.0028 0.0024 0.0056 -0.0019 0.0019 -0.0036 0.0076 0.0000 0.0001 -0.0094 -0.0021 ( 37.64%) 0.6135* H 31 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0046 -0.0001 0.0002 -0.0149 0.0065 -0.0001 0.0146 -0.0044 0.0009 -0.0007 0.0006 0.0002 -0.0065 -0.0027 -0.0024 0.0000 -0.0001 0.0000 0.0000 0.0003 -0.0052 -0.0013 -0.0005 -0.0048 0.0034 -0.0001 -0.0002 -0.0041 -0.0066 93. (0.98930) BD ( 1) C 30- H 32 ( 60.06%) 0.7750* C 30 s( 24.03%)p 3.16( 75.85%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4901 -0.0098 0.0016 -0.0003 -0.0001 0.0000 0.3387 0.0105 0.0003 0.0005 0.0184 -0.0110 -0.0012 0.0005 0.8020 0.0080 -0.0015 -0.0004 0.0000 -0.0016 -0.0001 -0.0182 -0.0042 0.0002 0.0001 -0.0041 0.0006 0.0065 0.0039 0.0004 -0.0172 0.0019 0.0002 0.0036 0.0007 0.0063 0.0022 0.0005 -0.0004 -0.0027 0.0010 -0.0019 -0.0013 0.0075 0.0007 0.0095 0.0001 0.0033 0.0122 0.0012 0.0042 0.0003 0.0025 0.0022 0.0006 0.0013 ( 39.94%) 0.6320* H 32 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9995 -0.0046 -0.0001 0.0000 0.0128 0.0009 0.0004 0.0001 -0.0034 0.0005 0.0228 -0.0055 0.0019 0.0006 0.0001 0.0046 0.0017 0.0008 0.0003 0.0009 0.0003 0.0063 0.0019 -0.0053 -0.0071 -0.0012 -0.0022 -0.0005 -0.0007 -0.0006 94. (0.99366) BD ( 1) C 30- C 33 ( 49.43%) 0.7031* C 30 s( 28.15%)p 2.55( 71.73%)d 0.00( 0.08%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 0.5304 0.0148 0.0009 0.0003 0.0001 0.0000 0.5873 -0.0079 -0.0005 0.0013 0.1988 -0.0163 -0.0020 0.0005 -0.5766 -0.0060 0.0016 -0.0002 -0.0029 0.0012 0.0009 0.0208 0.0057 -0.0012 -0.0066 0.0024 -0.0006 0.0108 0.0010 0.0005 -0.0090 -0.0053 -0.0002 0.0066 -0.0001 0.0122 0.0018 0.0014 0.0004 0.0022 0.0003 -0.0020 0.0014 0.0071 0.0017 0.0083 0.0002 -0.0065 -0.0017 0.0005 0.0058 0.0046 -0.0024 -0.0048 0.0001 0.0039 ( 50.57%) 0.7111* C 33 s( 29.10%)p 2.43( 70.79%)d 0.00( 0.06%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 0.5393 0.0148 0.0009 0.0005 0.0002 0.0000 -0.5863 -0.0038 0.0027 -0.0014 -0.2204 -0.0107 -0.0002 0.0001 0.5613 -0.0158 -0.0017 0.0003 -0.0070 0.0060 0.0001 0.0189 -0.0049 -0.0010 0.0092 -0.0038 -0.0001 -0.0057 0.0024 0.0004 0.0008 -0.0033 0.0011 -0.0074 -0.0024 -0.0108 0.0003 -0.0053 -0.0002 0.0005 -0.0005 -0.0008 -0.0005 -0.0028 -0.0008 -0.0113 -0.0015 -0.0052 -0.0019 -0.0007 0.0048 0.0040 -0.0031 -0.0065 0.0006 0.0037 95. (0.99081) BD ( 1) C 33- H 34 ( 59.93%) 0.7741* C 33 s( 24.10%)p 3.14( 75.79%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4908 -0.0105 -0.0011 -0.0004 -0.0001 0.0000 0.7373 -0.0028 -0.0015 -0.0008 -0.4458 -0.0154 -0.0033 0.0006 0.1234 -0.0046 -0.0012 0.0010 0.0190 -0.0064 0.0003 -0.0041 -0.0021 0.0006 0.0039 -0.0015 -0.0002 -0.0065 -0.0057 0.0002 0.0140 -0.0030 -0.0005 -0.0039 -0.0008 -0.0070 -0.0020 -0.0084 0.0006 0.0008 0.0001 0.0032 -0.0002 -0.0030 -0.0016 -0.0046 -0.0017 0.0029 -0.0053 0.0013 -0.0042 0.0032 0.0007 -0.0034 -0.0061 -0.0079 ( 40.07%) 0.6330* H 34 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0026 -0.0004 0.0000 0.0195 -0.0058 0.0020 -0.0099 0.0002 -0.0001 0.0049 -0.0026 0.0009 -0.0065 -0.0024 0.0022 0.0008 -0.0019 -0.0005 0.0046 0.0011 -0.0032 -0.0016 0.0026 0.0043 -0.0016 -0.0015 0.0021 -0.0005 0.0068 96. (0.98896) BD ( 1) C 33- H 35 ( 61.11%) 0.7817* C 33 s( 24.11%)p 3.14( 75.79%)d 0.00( 0.06%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4910 -0.0078 0.0008 -0.0004 -0.0001 -0.0001 0.1790 -0.0027 -0.0036 -0.0005 0.8504 0.0151 0.0003 -0.0003 0.0494 -0.0042 -0.0010 0.0010 -0.0067 -0.0025 0.0004 -0.0006 -0.0024 -0.0003 -0.0033 0.0008 0.0005 0.0181 -0.0033 0.0004 0.0136 -0.0016 -0.0004 -0.0059 -0.0004 -0.0105 -0.0008 0.0003 -0.0019 0.0037 0.0004 -0.0014 -0.0001 -0.0022 0.0005 -0.0070 -0.0022 0.0041 -0.0018 -0.0034 0.0048 -0.0045 -0.0010 -0.0004 0.0080 -0.0071 ( 38.89%) 0.6236* H 35 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0024 0.0000 0.0000 0.0056 -0.0027 0.0012 0.0253 -0.0035 0.0017 0.0043 -0.0014 0.0008 0.0040 0.0009 -0.0001 0.0002 0.0016 0.0004 -0.0064 -0.0021 -0.0046 -0.0013 0.0015 0.0018 0.0051 0.0011 -0.0007 0.0045 0.0055 97. (0.99537) BD ( 1) C 36- H 37 ( 59.39%) 0.7707* C 36 s( 25.30%)p 2.95( 74.57%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.5030 -0.0007 0.0013 -0.0001 0.0000 0.0000 0.6633 0.0095 -0.0030 -0.0004 -0.5448 0.0089 0.0042 -0.0002 0.0926 0.0128 0.0017 -0.0004 -0.0229 -0.0006 -0.0002 0.0068 -0.0050 -0.0006 -0.0060 0.0022 -0.0007 0.0081 -0.0039 -0.0001 -0.0130 -0.0010 -0.0004 -0.0050 -0.0009 0.0042 -0.0008 0.0107 0.0002 -0.0005 -0.0004 0.0016 -0.0014 0.0000 0.0002 -0.0068 -0.0013 0.0046 -0.0029 0.0020 0.0019 0.0072 0.0000 -0.0017 -0.0097 -0.0042 ( 40.61%) 0.6372* H 37 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.00%) f 0.00( 0.01%) 0.9996 -0.0035 0.0000 0.0000 0.0200 0.0001 0.0012 -0.0143 0.0047 -0.0018 0.0033 0.0028 -0.0006 -0.0053 -0.0019 0.0008 0.0001 0.0002 -0.0003 0.0006 0.0003 -0.0032 -0.0012 0.0011 0.0035 -0.0039 0.0000 0.0010 0.0037 0.0058 98. (0.99384) BD ( 1) C 36- H 38 ( 61.12%) 0.7818* C 36 s( 25.45%)p 2.92( 74.41%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.5045 -0.0023 0.0002 -0.0001 -0.0002 0.0000 0.0405 0.0060 0.0009 -0.0001 0.3844 0.0154 0.0030 -0.0002 -0.7710 0.0018 0.0008 0.0001 0.0021 -0.0011 -0.0001 -0.0039 0.0035 -0.0004 -0.0238 0.0041 -0.0001 -0.0061 0.0029 0.0010 0.0152 0.0024 0.0004 -0.0027 0.0008 0.0008 0.0001 0.0077 0.0022 -0.0032 0.0011 -0.0007 0.0002 -0.0046 0.0001 -0.0117 0.0000 0.0034 -0.0012 -0.0122 -0.0054 0.0012 0.0015 0.0049 0.0018 -0.0009 ( 38.88%) 0.6235* H 38 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0014 0.0001 0.0001 0.0081 0.0048 0.0006 0.0128 -0.0008 0.0008 -0.0184 0.0063 -0.0014 0.0020 0.0001 -0.0007 -0.0002 -0.0037 -0.0018 -0.0010 -0.0002 0.0064 0.0020 0.0047 -0.0006 -0.0076 -0.0024 0.0005 0.0003 0.0011 99. (0.99366) BD ( 1) C 36- H 39 ( 61.82%) 0.7862* C 36 s( 26.33%)p 2.79( 73.54%)d 0.00( 0.09%) f 0.00( 0.03%)g 0.00( 0.02%) 0.0000 0.5131 -0.0015 -0.0006 -0.0003 -0.0001 0.0000 -0.7440 -0.0099 -0.0010 -0.0001 -0.4166 0.0039 0.0014 0.0005 0.0891 0.0145 0.0032 0.0002 0.0185 0.0007 0.0001 -0.0083 0.0048 0.0007 -0.0061 0.0012 -0.0004 0.0151 -0.0018 -0.0005 -0.0128 0.0000 -0.0002 -0.0052 -0.0009 -0.0028 0.0011 0.0120 0.0003 -0.0012 0.0003 -0.0011 0.0014 -0.0029 -0.0012 -0.0074 -0.0012 0.0049 0.0034 0.0017 -0.0010 -0.0076 -0.0008 -0.0019 -0.0046 0.0102 ( 38.18%) 0.6179* H 39 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9997 -0.0029 0.0002 0.0002 -0.0167 0.0063 -0.0007 -0.0111 0.0020 -0.0007 0.0061 0.0034 0.0003 0.0063 0.0019 -0.0002 -0.0001 0.0003 -0.0003 0.0016 0.0011 -0.0024 -0.0014 0.0013 -0.0045 -0.0035 -0.0004 -0.0011 0.0001 0.0075 ---------------- non-Lewis ---------------------------------------------------- 100. (0.38037) LV ( 1)Mo 1 s( 0.00%)p 1.00( 0.20%)d99.99( 99.65%) f 0.54( 0.11%)g 0.19( 0.04%) 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0003 0.0003 0.0000 0.0000 -0.0435 0.0096 -0.0054 -0.0009 0.0000 0.0003 0.0001 -0.0004 -0.0001 -0.9931 0.0662 -0.0017 0.0037 -0.0267 0.0002 0.0001 -0.0001 -0.0683 -0.0182 0.0078 -0.0044 0.0009 0.0007 -0.0004 0.0003 -0.0037 -0.0018 0.0007 -0.0003 -0.0012 -0.0003 0.0000 -0.0003 -0.0006 0.0001 -0.0183 -0.0063 0.0006 0.0003 0.0001 0.0000 -0.0186 -0.0156 0.0012 -0.0012 -0.0003 0.0000 0.0098 0.0041 -0.0011 -0.0006 -0.0001 0.0006 0.0000 -0.0075 -0.0016 -0.0002 -0.0001 0.0138 0.0019 0.0010 0.0000 0.0069 0.0003 0.0000 0.0000 0.0087 0.0002 101. (0.15659) LV ( 2)Mo 1 s( 98.67%)p 0.00( 0.12%)d 0.01( 0.88%) f 0.00( 0.25%)g 0.00( 0.07%) 0.0000 0.9933 0.0075 -0.0083 0.0048 0.0000 0.0000 0.0000 0.0178 -0.0195 0.0029 0.0032 0.0000 0.0000 -0.0003 -0.0003 0.0001 0.0000 -0.0126 0.0180 0.0020 -0.0021 -0.0001 -0.0011 0.0002 -0.0002 0.0131 0.0259 -0.0024 0.0030 0.0036 0.0017 0.0014 0.0002 -0.0116 -0.0235 -0.0111 0.0053 -0.0830 0.0099 -0.0107 -0.0051 -0.0057 -0.0345 -0.0021 0.0129 0.0122 0.0001 0.0009 0.0022 0.0002 -0.0074 -0.0025 0.0003 -0.0011 -0.0008 -0.0002 0.0189 0.0229 -0.0009 0.0014 0.0003 0.0001 0.0098 0.0079 0.0067 -0.0003 -0.0007 -0.0007 0.0006 0.0008 -0.0006 -0.0001 0.0117 0.0015 0.0000 0.0000 -0.0196 -0.0014 -0.0001 -0.0001 102. (0.17509) BD*( 1)Mo 1- O 8 ( 72.71%) 0.8527*Mo 1 s( 0.02%)p 1.96( 0.04%)d99.99( 99.69%) f 9.63( 0.21%)g 1.39( 0.03%) 0.0000 -0.0135 0.0003 0.0047 -0.0036 -0.0006 -0.0001 0.0000 -0.0017 0.0034 0.0008 0.0004 0.0000 0.0138 -0.0054 -0.0037 -0.0011 0.0000 -0.0111 -0.0064 0.0036 0.0011 -0.0528 0.0177 -0.0014 -0.0003 -0.3577 -0.0242 0.0067 -0.0011 0.9066 0.0575 -0.0137 0.0002 0.0294 0.0012 -0.0009 -0.0001 -0.1970 -0.0127 0.0015 0.0027 -0.0049 0.0104 0.0012 -0.0126 0.0095 0.0010 0.0262 -0.0303 -0.0027 -0.0030 -0.0057 -0.0002 -0.0064 0.0031 0.0009 0.0024 0.0020 0.0000 0.0022 0.0013 0.0001 -0.0046 -0.0024 0.0034 -0.0029 -0.0122 0.0089 -0.0020 0.0011 -0.0039 -0.0014 0.0007 -0.0006 0.0002 -0.0013 -0.0021 0.0000 -0.0001 0.0001 ( 27.29%) -0.5224* O 8 s( 1.25%)p78.50( 98.29%)d 0.34( 0.43%) f 0.03( 0.03%)g 0.00( 0.00%) 0.0000 -0.1116 -0.0084 0.0006 -0.0001 0.0000 0.0000 0.4028 0.0052 0.0011 0.0002 -0.8966 -0.0138 -0.0039 -0.0001 -0.1286 0.0003 0.0008 -0.0006 -0.0026 0.0016 -0.0002 0.0267 0.0002 -0.0001 -0.0588 -0.0003 0.0001 -0.0013 -0.0006 0.0001 -0.0094 -0.0002 0.0001 -0.0023 -0.0001 0.0078 0.0000 -0.0163 -0.0001 -0.0017 -0.0001 0.0017 0.0001 0.0005 0.0000 -0.0002 0.0000 -0.0003 0.0009 -0.0018 -0.0003 0.0003 0.0001 0.0000 0.0000 0.0000 103. (0.15058) BD*( 2)Mo 1- O 8 ( 74.11%) 0.8609*Mo 1 s( 0.13%)p 0.83( 0.11%)d99.99( 99.47%) f 1.88( 0.25%)g 0.23( 0.03%) 0.0000 -0.0340 -0.0013 0.0111 -0.0078 -0.0019 -0.0002 0.0000 -0.0017 0.0066 0.0024 0.0004 0.0000 -0.0072 0.0031 0.0012 0.0005 0.0000 -0.0266 -0.0149 0.0083 0.0022 0.0494 -0.0064 0.0003 0.0005 -0.7113 -0.0466 0.0134 -0.0025 -0.4018 -0.0226 0.0058 -0.0005 -0.0130 0.0019 -0.0012 0.0002 -0.5661 -0.0343 0.0051 0.0071 -0.0155 0.0294 0.0028 -0.0249 0.0180 0.0017 -0.0116 0.0121 0.0011 -0.0070 -0.0075 -0.0003 0.0036 -0.0033 -0.0003 0.0058 0.0039 -0.0002 -0.0014 -0.0003 -0.0002 -0.0084 -0.0076 0.0068 -0.0053 0.0070 -0.0035 -0.0018 0.0011 0.0011 0.0012 0.0028 -0.0010 0.0007 0.0004 -0.0052 0.0002 0.0000 0.0001 ( 25.89%) -0.5088* O 8 s( 7.03%)p13.16( 92.53%)d 0.06( 0.41%) f 0.00( 0.03%)g 0.00( 0.00%) 0.0000 -0.2644 -0.0202 0.0011 -0.0002 0.0000 0.0000 0.8208 0.0092 0.0026 0.0001 0.4370 0.0063 0.0018 0.0000 -0.2459 0.0028 0.0021 -0.0014 -0.0004 -0.0009 0.0001 0.0543 0.0003 -0.0001 0.0291 0.0001 0.0000 0.0007 -0.0011 0.0001 -0.0161 -0.0001 0.0000 -0.0027 -0.0001 0.0155 0.0001 0.0082 0.0000 -0.0015 -0.0001 -0.0017 -0.0001 0.0004 0.0000 0.0001 0.0000 -0.0004 0.0018 0.0009 -0.0004 -0.0003 0.0001 0.0000 0.0000 0.0000 104. (0.11715) BD*( 3)Mo 1- O 8 ( 74.89%) 0.8654*Mo 1 s( 0.60%)p 0.23( 0.14%)d99.99( 98.89%) f 0.55( 0.33%)g 0.08( 0.05%) 0.0000 -0.0716 -0.0181 0.0202 -0.0117 0.0027 -0.0001 0.0000 0.0237 -0.0008 -0.0034 -0.0020 0.0000 0.0009 -0.0001 0.0003 -0.0001 0.0000 -0.0115 -0.0253 0.0053 0.0008 -0.0171 0.0012 -0.0012 0.0003 0.5962 0.0502 -0.0081 -0.0019 0.0598 0.0053 -0.0017 -0.0002 0.0498 0.0140 -0.0001 0.0019 -0.7887 -0.0410 0.0216 0.0087 0.0023 0.0450 0.0033 0.0042 -0.0306 -0.0019 -0.0004 -0.0045 -0.0004 0.0101 0.0081 -0.0003 -0.0007 0.0016 0.0000 0.0095 0.0025 -0.0001 -0.0003 -0.0004 0.0002 -0.0145 -0.0088 -0.0015 0.0078 0.0007 0.0011 0.0005 -0.0006 -0.0001 -0.0005 -0.0027 0.0009 0.0002 0.0001 -0.0096 0.0003 0.0001 -0.0001 ( 25.11%) -0.5011* O 8 s( 22.78%)p 3.37( 76.85%)d 0.01( 0.34%) f 0.00( 0.03%)g 0.00( 0.00%) 0.0000 -0.4769 -0.0185 0.0003 -0.0001 -0.0003 0.0000 -0.3876 -0.0088 -0.0049 0.0009 -0.0021 0.0002 -0.0003 0.0001 -0.7862 0.0003 0.0005 -0.0016 0.0005 0.0001 0.0000 -0.0256 0.0008 -0.0001 0.0008 0.0001 0.0000 -0.0009 0.0009 0.0000 -0.0525 -0.0023 0.0005 -0.0163 -0.0003 -0.0054 0.0001 0.0006 0.0000 0.0008 0.0000 0.0003 0.0000 0.0002 -0.0001 0.0002 0.0000 -0.0021 -0.0003 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 105. (0.06684) BD*( 1) S 2- S 4 ( 52.43%) 0.7241* S 2 s( 10.81%)p 8.16( 88.28%)d 0.07( 0.77%) f 0.01( 0.13%)g 0.00( 0.01%) 0.0000 0.0000 -0.3229 -0.0622 0.0027 -0.0009 0.0000 0.0000 0.0000 0.0000 0.8758 0.0538 -0.0044 0.0025 0.0000 0.0000 -0.2435 0.0313 0.0015 -0.0014 0.0000 0.0000 -0.2283 -0.0196 0.0017 -0.0006 0.0000 0.0365 -0.0113 -0.0001 0.0000 0.0313 0.0058 0.0002 0.0000 -0.0105 0.0002 0.0005 -0.0002 -0.0578 -0.0216 0.0000 -0.0001 0.0365 0.0010 0.0010 -0.0003 0.0139 0.0008 -0.0178 -0.0013 0.0027 0.0002 -0.0162 -0.0009 0.0000 0.0012 0.0218 0.0025 -0.0029 -0.0031 -0.0014 -0.0037 0.0010 0.0025 -0.0012 0.0041 -0.0019 -0.0058 0.0036 ( 47.57%) -0.6897* S 4 s( 12.56%)p 6.85( 86.09%)d 0.10( 1.23%) f 0.01( 0.10%)g 0.00( 0.01%) 0.0000 0.0000 -0.3535 -0.0255 0.0034 -0.0005 -0.0002 0.0000 0.0000 0.0000 -0.8771 0.0355 0.0027 0.0018 -0.0001 0.0000 0.0506 -0.0255 0.0057 0.0000 0.0001 0.0000 0.2953 0.0048 -0.0024 -0.0009 0.0000 -0.0049 0.0031 -0.0002 0.0001 0.0565 -0.0022 -0.0019 0.0002 -0.0012 -0.0051 0.0002 0.0001 -0.0868 0.0012 0.0017 -0.0001 0.0385 -0.0023 -0.0001 0.0001 -0.0116 0.0007 0.0142 -0.0007 -0.0046 0.0008 0.0145 0.0004 0.0025 -0.0004 -0.0192 0.0000 0.0087 -0.0009 -0.0015 -0.0056 0.0010 0.0029 -0.0010 0.0037 -0.0016 -0.0064 0.0033 106. (0.06766) BD*( 1) S 3- S 5 ( 52.57%) 0.7250* S 3 s( 10.83%)p 8.15( 88.26%)d 0.07( 0.78%) f 0.01( 0.13%)g 0.00( 0.01%) 0.0000 0.0000 -0.3229 -0.0633 0.0028 -0.0009 -0.0001 0.0000 0.0000 0.0000 0.8819 0.0550 -0.0045 0.0025 0.0000 0.0000 0.2528 -0.0302 -0.0013 0.0013 0.0000 0.0000 -0.1915 -0.0193 0.0014 -0.0004 0.0000 -0.0380 0.0116 0.0002 -0.0001 0.0264 0.0055 0.0001 0.0000 0.0092 0.0010 -0.0007 0.0002 -0.0583 -0.0218 -0.0002 -0.0001 0.0391 0.0010 0.0010 -0.0003 0.0119 0.0008 -0.0190 -0.0016 -0.0028 -0.0002 -0.0150 -0.0005 0.0007 -0.0011 0.0224 0.0025 0.0032 0.0032 -0.0019 -0.0033 -0.0010 0.0029 0.0013 0.0035 0.0018 -0.0057 -0.0036 ( 47.43%) -0.6887* S 5 s( 12.60%)p 6.83( 86.06%)d 0.10( 1.23%) f 0.01( 0.10%)g 0.00( 0.01%) 0.0000 0.0000 -0.3540 -0.0249 0.0036 -0.0005 -0.0002 0.0000 0.0000 0.0000 -0.8860 0.0349 0.0029 0.0018 -0.0001 0.0000 -0.0466 0.0255 -0.0057 0.0000 -0.0001 0.0000 0.2675 0.0065 -0.0025 -0.0007 0.0000 0.0057 -0.0030 0.0001 0.0000 0.0517 -0.0023 -0.0016 0.0001 0.0012 0.0052 -0.0003 -0.0001 -0.0883 0.0013 0.0017 -0.0001 0.0415 -0.0026 -0.0002 0.0001 -0.0105 0.0007 0.0160 -0.0008 0.0043 -0.0007 0.0129 0.0005 -0.0032 0.0005 -0.0197 0.0000 -0.0083 0.0008 -0.0020 -0.0052 -0.0010 0.0035 0.0011 0.0031 0.0015 -0.0066 -0.0033 107. (0.04642) BD*( 1) S 4- S 40 ( 50.24%) 0.7088* S 4 s( 11.36%)p 7.68( 87.32%)d 0.11( 1.22%) f 0.01( 0.09%)g 0.00( 0.01%) 0.0000 0.0000 -0.3347 -0.0399 -0.0030 -0.0001 0.0001 0.0000 0.0000 0.0000 0.2614 -0.0412 0.0050 0.0003 0.0001 0.0000 -0.7247 0.0351 -0.0003 -0.0015 0.0001 0.0000 0.5258 -0.0153 -0.0001 0.0009 -0.0001 0.0313 0.0055 0.0004 -0.0001 -0.0227 -0.0063 0.0008 -0.0001 0.0842 0.0017 -0.0008 0.0003 0.0591 0.0029 -0.0005 0.0001 0.0058 -0.0016 0.0013 -0.0001 -0.0159 0.0005 -0.0015 0.0005 -0.0049 -0.0002 -0.0172 -0.0008 -0.0148 -0.0001 -0.0115 -0.0002 0.0018 0.0013 0.0041 0.0016 -0.0036 0.0015 0.0030 0.0055 -0.0021 0.0005 -0.0050 ( 49.76%) -0.7054* S 40 s( 11.52%)p 7.55( 87.01%)d 0.12( 1.35%) f 0.01( 0.11%)g 0.00( 0.01%) 0.0000 0.0000 -0.3369 -0.0415 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2917 -0.0032 0.0036 -0.0005 0.0001 0.0000 0.6967 -0.0491 0.0024 0.0004 0.0000 0.0000 -0.5451 0.0099 0.0039 0.0003 0.0001 0.0555 0.0003 0.0004 0.0000 -0.0437 0.0028 0.0012 -0.0002 0.0851 0.0056 -0.0014 0.0003 0.0348 0.0043 -0.0005 0.0001 -0.0017 0.0013 0.0013 -0.0001 0.0138 -0.0005 -0.0062 0.0006 0.0034 0.0005 0.0161 -0.0006 0.0184 0.0001 0.0134 0.0001 -0.0093 0.0006 0.0038 0.0011 -0.0048 0.0028 0.0026 0.0060 -0.0039 0.0002 -0.0047 108. (0.04572) BD*( 1) S 5- S 40 ( 50.29%) 0.7092* S 5 s( 11.39%)p 7.66( 87.27%)d 0.11( 1.23%) f 0.01( 0.09%)g 0.00( 0.01%) 0.0000 0.0000 -0.3352 -0.0394 -0.0030 -0.0001 0.0002 0.0000 0.0000 0.0000 0.2464 -0.0413 0.0051 0.0002 0.0001 0.0000 0.7279 -0.0351 0.0004 0.0015 -0.0001 0.0000 0.5282 -0.0164 0.0001 0.0009 -0.0001 -0.0292 -0.0054 -0.0004 0.0001 -0.0213 -0.0059 0.0007 -0.0001 -0.0849 -0.0019 0.0008 -0.0003 0.0604 0.0032 -0.0007 0.0001 0.0055 -0.0019 0.0013 -0.0001 -0.0162 0.0005 -0.0012 0.0004 0.0051 0.0002 -0.0177 -0.0009 0.0145 0.0001 -0.0110 -0.0002 -0.0025 -0.0013 0.0042 0.0013 0.0035 0.0017 -0.0031 0.0054 0.0025 0.0003 0.0050 ( 49.71%) -0.7050* S 40 s( 11.60%)p 7.49( 86.92%)d 0.12( 1.35%) f 0.01( 0.11%)g 0.00( 0.01%) 0.0000 0.0000 -0.3380 -0.0419 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2828 -0.0037 0.0036 -0.0004 0.0001 0.0000 -0.6986 0.0492 -0.0026 -0.0005 0.0000 0.0000 -0.5465 0.0100 0.0039 0.0002 0.0001 -0.0544 -0.0003 -0.0004 0.0000 -0.0428 0.0030 0.0011 -0.0002 -0.0859 -0.0056 0.0014 -0.0003 0.0361 0.0043 -0.0005 0.0001 -0.0024 0.0013 0.0012 -0.0001 0.0139 -0.0005 -0.0064 0.0006 -0.0037 -0.0005 0.0166 -0.0006 -0.0180 -0.0001 0.0127 0.0001 0.0099 -0.0007 0.0039 0.0010 0.0048 0.0030 -0.0025 0.0058 0.0041 -0.0001 0.0047 109. (0.01172) BD*( 1) N 6- C 10 ( 37.30%) 0.6108* N 6 s( 27.57%)p 2.62( 72.31%)d 0.00( 0.11%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.5250 -0.0061 0.0000 -0.0001 -0.0001 0.0000 0.0289 -0.0064 -0.0005 -0.0009 0.3480 -0.0050 -0.0031 0.0006 -0.7752 0.0109 0.0016 -0.0002 0.0020 0.0017 0.0003 -0.0103 -0.0005 0.0006 0.0211 0.0049 0.0002 0.0081 0.0012 -0.0003 -0.0214 -0.0018 0.0001 -0.0071 -0.0011 0.0026 0.0000 0.0074 0.0017 -0.0005 0.0006 -0.0027 -0.0002 -0.0029 -0.0002 -0.0060 -0.0003 -0.0007 0.0006 0.0035 0.0012 0.0002 0.0001 -0.0007 -0.0008 -0.0002 ( 62.70%) -0.7918* C 10 s( 22.47%)p 3.44( 77.34%)d 0.01( 0.12%) f 0.00( 0.04%)g 0.00( 0.03%) 0.0000 -0.4740 -0.0062 0.0018 -0.0002 -0.0006 0.0000 -0.0261 -0.0019 -0.0018 -0.0001 -0.3929 0.0074 -0.0015 -0.0008 0.7860 -0.0220 0.0011 0.0016 0.0015 0.0020 -0.0002 0.0038 0.0045 0.0001 -0.0225 0.0069 -0.0010 0.0060 -0.0002 -0.0010 0.0220 -0.0061 0.0008 0.0102 -0.0010 -0.0023 0.0006 -0.0145 -0.0036 -0.0001 -0.0001 0.0033 0.0000 0.0009 -0.0002 0.0091 0.0024 -0.0033 0.0013 0.0148 0.0065 -0.0021 -0.0007 -0.0053 -0.0018 0.0003 110. (0.01741) BD*( 1) N 6- C 27 ( 38.22%) 0.6183* N 6 s( 25.58%)p 2.90( 74.29%)d 0.00( 0.12%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.5057 -0.0062 0.0006 -0.0004 -0.0001 0.0000 -0.7233 0.0091 0.0029 -0.0006 -0.4553 0.0083 0.0010 0.0009 0.1105 -0.0012 -0.0023 -0.0002 -0.0220 -0.0016 0.0002 0.0043 0.0013 0.0000 0.0001 0.0006 0.0002 -0.0213 -0.0040 0.0003 0.0132 0.0032 0.0005 -0.0034 -0.0004 -0.0011 0.0006 0.0072 0.0005 -0.0004 0.0003 0.0023 0.0004 0.0034 0.0001 -0.0081 -0.0018 -0.0013 -0.0012 -0.0008 0.0007 0.0025 -0.0003 0.0010 0.0011 -0.0020 ( 61.78%) -0.7860* C 27 s( 22.54%)p 3.43( 77.29%)d 0.00( 0.10%) f 0.00( 0.05%)g 0.00( 0.03%) 0.0000 -0.4747 -0.0066 0.0009 -0.0006 -0.0002 -0.0001 0.7588 -0.0138 0.0025 0.0015 0.4289 -0.0103 0.0021 0.0006 -0.1135 0.0010 -0.0013 0.0005 0.0242 0.0008 0.0006 -0.0075 -0.0005 -0.0003 -0.0029 -0.0002 -0.0004 0.0125 0.0034 0.0006 -0.0132 -0.0051 -0.0012 -0.0034 -0.0016 -0.0106 -0.0020 -0.0006 0.0007 -0.0057 -0.0017 -0.0093 -0.0008 -0.0066 0.0018 0.0130 0.0022 -0.0059 -0.0035 -0.0007 0.0054 0.0066 -0.0003 0.0065 0.0067 -0.0092 111. (0.00488) BD*( 1) N 6- C 36 ( 36.08%) 0.6007* N 6 s( 27.78%)p 2.60( 72.12%)d 0.00( 0.08%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.5269 -0.0125 -0.0006 0.0000 0.0000 0.0000 0.1012 -0.0066 -0.0026 -0.0012 0.5736 -0.0075 0.0012 -0.0010 0.6178 -0.0120 -0.0014 -0.0017 0.0020 0.0013 0.0003 0.0085 -0.0008 -0.0007 -0.0215 -0.0053 -0.0006 0.0157 0.0029 0.0000 -0.0023 -0.0006 -0.0001 -0.0008 -0.0002 0.0006 0.0001 0.0094 0.0013 -0.0014 -0.0011 0.0038 0.0004 -0.0045 -0.0004 -0.0059 -0.0007 0.0024 -0.0004 -0.0010 0.0021 -0.0008 0.0005 0.0014 -0.0013 0.0001 ( 63.92%) -0.7995* C 36 s( 22.80%)p 3.38( 76.99%)d 0.01( 0.14%) f 0.00( 0.04%)g 0.00( 0.03%) 0.0000 -0.4774 -0.0079 0.0016 -0.0006 -0.0007 -0.0001 -0.0581 0.0034 -0.0029 -0.0005 -0.6159 0.0203 -0.0007 -0.0006 -0.6217 0.0162 -0.0021 -0.0014 -0.0046 0.0011 -0.0001 -0.0059 0.0033 -0.0002 -0.0302 -0.0081 0.0008 0.0142 0.0053 -0.0004 -0.0105 0.0004 -0.0002 0.0036 0.0013 -0.0027 0.0002 -0.0149 -0.0014 0.0031 -0.0004 -0.0036 0.0007 0.0057 0.0000 0.0098 0.0020 0.0090 -0.0007 -0.0056 0.0100 -0.0028 0.0032 0.0076 -0.0051 0.0025 112. (0.00502) BD*( 1) N 7- C 16 ( 36.09%) 0.6007* N 7 s( 27.93%)p 2.58( 71.96%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.5284 -0.0127 -0.0005 0.0000 0.0000 0.0000 0.1978 -0.0089 -0.0041 -0.0015 -0.7218 0.0110 -0.0003 0.0013 0.3991 -0.0066 0.0005 -0.0011 -0.0023 0.0000 0.0003 0.0035 -0.0006 -0.0004 0.0162 0.0047 0.0006 0.0230 0.0035 -0.0002 0.0017 0.0022 0.0007 -0.0042 -0.0008 -0.0042 -0.0002 -0.0036 -0.0004 -0.0028 -0.0011 -0.0066 -0.0006 -0.0057 -0.0008 0.0058 0.0009 0.0015 0.0011 -0.0020 0.0007 0.0002 0.0018 -0.0016 -0.0013 -0.0006 ( 63.91%) -0.7995* C 16 s( 22.80%)p 3.38( 76.99%)d 0.01( 0.14%) f 0.00( 0.04%)g 0.00( 0.03%) 0.0000 -0.4774 -0.0084 0.0013 -0.0007 -0.0007 -0.0001 -0.1472 0.0027 -0.0032 -0.0010 0.7590 -0.0206 0.0009 0.0011 -0.4140 0.0157 -0.0015 -0.0007 0.0123 -0.0023 0.0002 -0.0061 0.0001 0.0001 0.0253 0.0063 -0.0006 0.0202 0.0084 -0.0008 0.0063 0.0005 -0.0002 0.0070 0.0008 0.0077 0.0016 0.0037 0.0004 0.0069 0.0003 0.0113 0.0007 0.0048 -0.0011 -0.0084 -0.0016 0.0047 0.0048 -0.0073 0.0042 0.0008 0.0084 -0.0081 -0.0064 -0.0048 113. (0.01346) BD*( 1) N 7- C 24 ( 37.71%) 0.6141* N 7 s( 26.72%)p 2.74( 73.15%)d 0.00( 0.11%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.5169 -0.0036 0.0002 -0.0003 -0.0002 0.0000 -0.5861 0.0043 0.0036 -0.0005 0.4534 -0.0075 0.0005 -0.0007 0.4269 -0.0083 -0.0025 0.0000 0.0202 0.0012 -0.0003 0.0195 0.0039 0.0002 -0.0065 -0.0019 -0.0006 -0.0140 -0.0032 0.0001 0.0064 0.0008 0.0001 -0.0043 -0.0007 -0.0055 -0.0005 -0.0017 0.0002 -0.0041 0.0003 -0.0061 -0.0014 0.0038 0.0005 0.0058 0.0012 0.0018 -0.0013 0.0016 -0.0003 0.0008 -0.0012 -0.0021 0.0007 0.0012 ( 62.29%) -0.7892* C 24 s( 22.48%)p 3.44( 77.34%)d 0.00( 0.11%) f 0.00( 0.04%)g 0.00( 0.03%) 0.0000 -0.4741 -0.0056 0.0015 -0.0004 -0.0007 0.0000 0.6024 -0.0154 0.0013 0.0014 -0.4363 0.0133 -0.0012 -0.0009 -0.4686 0.0092 -0.0034 -0.0013 -0.0179 0.0058 -0.0007 0.0206 0.0041 -0.0013 -0.0155 -0.0030 0.0000 -0.0048 -0.0055 0.0003 -0.0012 0.0030 -0.0002 0.0105 0.0018 0.0071 0.0024 0.0008 -0.0006 0.0036 -0.0001 0.0101 0.0008 -0.0043 0.0019 -0.0114 -0.0026 0.0072 -0.0037 0.0054 -0.0027 0.0063 -0.0043 -0.0090 0.0062 0.0049 114. (0.01435) BD*( 1) N 7- C 33 ( 37.79%) 0.6147* N 7 s( 26.31%)p 2.80( 73.56%)d 0.00( 0.11%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.5128 -0.0079 0.0006 -0.0002 0.0000 0.0000 -0.2465 0.0009 -0.0012 -0.0010 -0.1400 0.0010 0.0021 -0.0006 -0.8094 0.0139 0.0025 0.0002 -0.0023 -0.0024 -0.0004 -0.0237 -0.0029 0.0003 -0.0111 -0.0025 0.0001 -0.0020 -0.0008 -0.0003 -0.0205 -0.0023 -0.0002 -0.0095 -0.0013 -0.0040 -0.0013 -0.0027 -0.0008 0.0002 0.0000 -0.0012 -0.0002 -0.0011 0.0000 0.0064 0.0002 -0.0021 -0.0024 -0.0013 -0.0009 -0.0017 0.0000 -0.0005 -0.0004 0.0003 ( 62.21%) -0.7887* C 33 s( 22.59%)p 3.42( 77.23%)d 0.00( 0.11%) f 0.00( 0.05%)g 0.00( 0.03%) 0.0000 -0.4752 -0.0081 0.0007 -0.0004 -0.0001 -0.0001 0.2809 -0.0069 -0.0006 0.0011 0.1677 -0.0003 0.0007 -0.0001 0.8154 -0.0178 0.0028 0.0015 0.0017 0.0047 0.0008 0.0152 0.0042 0.0007 0.0101 0.0011 0.0004 -0.0004 0.0021 0.0004 0.0262 0.0014 0.0009 0.0137 -0.0005 0.0106 0.0033 0.0062 0.0017 -0.0033 -0.0002 -0.0021 0.0005 0.0033 0.0007 0.0091 0.0020 -0.0073 -0.0124 -0.0070 -0.0014 -0.0041 -0.0008 -0.0041 0.0003 -0.0010 115. (0.01373) BD*( 1) N 9- C 13 ( 38.38%) 0.6195* N 9 s( 26.15%)p 2.82( 73.70%)d 0.01( 0.13%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.5113 -0.0078 0.0008 -0.0003 -0.0001 0.0000 -0.5983 0.0092 -0.0003 -0.0004 0.6016 -0.0131 -0.0021 -0.0003 -0.1299 -0.0038 0.0013 -0.0010 0.0256 0.0035 0.0003 -0.0121 -0.0029 -0.0001 0.0142 0.0016 -0.0003 -0.0053 0.0001 0.0001 0.0164 -0.0005 -0.0004 0.0039 0.0006 0.0084 0.0009 -0.0030 -0.0008 0.0008 0.0002 -0.0029 0.0006 0.0076 0.0009 0.0033 0.0009 -0.0005 0.0013 -0.0006 0.0001 -0.0016 0.0005 0.0008 0.0033 -0.0002 ( 61.62%) -0.7850* C 13 s( 22.96%)p 3.35( 76.86%)d 0.00( 0.10%) f 0.00( 0.05%)g 0.00( 0.03%) 0.0000 -0.4790 -0.0107 0.0012 -0.0005 -0.0003 -0.0001 0.6099 -0.0159 0.0009 0.0017 -0.6083 0.0129 -0.0024 -0.0009 0.1619 -0.0017 -0.0001 0.0003 -0.0258 -0.0051 -0.0015 0.0052 0.0040 0.0009 -0.0078 -0.0016 -0.0003 -0.0012 0.0018 0.0001 -0.0148 0.0013 0.0000 -0.0017 -0.0019 -0.0008 0.0008 0.0158 0.0017 -0.0035 -0.0008 -0.0037 -0.0025 -0.0083 0.0002 -0.0103 -0.0020 -0.0049 0.0039 -0.0043 -0.0032 -0.0071 0.0046 0.0035 0.0120 0.0010 116. (0.00529) BD*( 1) N 9- C 20 ( 36.06%) 0.6005* N 9 s( 27.60%)p 2.62( 72.28%)d 0.00( 0.10%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.5252 -0.0135 -0.0003 0.0002 0.0001 0.0000 0.6928 -0.0195 -0.0010 -0.0018 0.1414 -0.0040 -0.0007 -0.0004 -0.4716 0.0000 -0.0042 -0.0002 -0.0011 -0.0015 -0.0005 0.0291 0.0034 -0.0001 0.0062 0.0004 -0.0001 -0.0039 -0.0036 -0.0008 -0.0090 -0.0023 -0.0002 0.0107 0.0009 0.0025 0.0006 0.0003 0.0000 -0.0038 -0.0011 -0.0014 -0.0004 0.0060 0.0006 0.0043 0.0004 0.0020 -0.0002 0.0001 -0.0013 -0.0005 0.0021 0.0014 -0.0016 -0.0015 ( 63.94%) -0.7996* C 20 s( 22.74%)p 3.39( 77.05%)d 0.01( 0.14%) f 0.00( 0.04%)g 0.00( 0.03%) 0.0000 -0.4767 -0.0117 0.0021 -0.0005 -0.0006 -0.0001 -0.6847 0.0207 -0.0040 -0.0010 -0.1355 0.0005 -0.0006 -0.0004 0.5314 -0.0211 -0.0006 0.0001 -0.0089 -0.0002 0.0002 0.0274 0.0096 -0.0012 0.0041 0.0032 -0.0004 -0.0196 -0.0035 0.0006 0.0019 -0.0046 0.0006 -0.0121 -0.0007 -0.0057 -0.0017 -0.0041 -0.0009 0.0075 -0.0003 -0.0003 -0.0007 -0.0082 -0.0007 -0.0090 -0.0010 0.0092 -0.0038 0.0008 -0.0071 -0.0027 0.0087 0.0053 -0.0046 -0.0063 117. (0.01146) BD*( 1) N 9- C 30 ( 37.82%) 0.6150* N 9 s( 27.12%)p 2.68( 72.73%)d 0.00( 0.13%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.5208 -0.0059 0.0003 -0.0002 -0.0002 0.0000 -0.3166 0.0002 -0.0008 -0.0004 -0.7825 0.0159 0.0017 0.0001 -0.1204 -0.0042 0.0023 -0.0010 -0.0227 -0.0021 0.0000 -0.0051 -0.0022 -0.0003 -0.0181 -0.0025 0.0002 0.0123 0.0031 0.0006 0.0150 -0.0002 -0.0004 0.0037 0.0006 0.0071 0.0006 0.0059 0.0011 -0.0016 0.0005 0.0030 -0.0003 0.0065 0.0012 0.0055 0.0006 -0.0004 0.0010 0.0010 -0.0009 0.0015 0.0009 0.0000 -0.0004 0.0032 ( 62.18%) -0.7885* C 30 s( 22.79%)p 3.38( 77.02%)d 0.00( 0.11%) f 0.00( 0.05%)g 0.00( 0.03%) 0.0000 -0.4773 -0.0093 0.0019 -0.0002 -0.0006 0.0000 0.2993 -0.0133 -0.0012 0.0006 0.8116 -0.0209 0.0022 0.0019 0.1464 -0.0039 0.0001 0.0003 0.0157 -0.0078 0.0011 0.0022 -0.0048 -0.0001 -0.0081 0.0047 0.0012 0.0218 -0.0031 -0.0010 -0.0142 0.0038 -0.0002 -0.0046 -0.0024 -0.0122 -0.0021 -0.0074 0.0001 0.0000 -0.0006 0.0011 0.0019 -0.0115 -0.0006 -0.0086 -0.0022 -0.0051 0.0024 0.0057 -0.0036 0.0071 0.0037 0.0021 -0.0033 0.0124 118. (0.01005) BD*( 1) C 10- H 11 ( 37.78%) 0.6147* C 10 s( 24.95%)p 3.00( 74.92%)d 0.00( 0.08%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4995 0.0081 0.0011 0.0003 0.0001 0.0000 0.7023 0.0158 0.0005 -0.0006 0.5051 -0.0018 -0.0013 -0.0010 -0.0250 0.0045 0.0022 -0.0005 0.0201 0.0010 0.0003 0.0005 -0.0012 0.0003 0.0017 0.0022 0.0003 -0.0111 -0.0065 0.0006 -0.0142 -0.0008 0.0004 0.0036 0.0001 0.0054 -0.0016 -0.0117 -0.0015 0.0016 0.0002 0.0031 0.0004 -0.0006 0.0010 0.0066 0.0022 -0.0046 -0.0016 -0.0018 -0.0003 0.0072 -0.0005 0.0005 0.0082 -0.0074 ( 62.22%) -0.7888* H 11 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0044 0.0000 -0.0002 0.0170 -0.0070 0.0004 0.0124 -0.0047 0.0006 -0.0015 0.0006 -0.0003 -0.0081 -0.0025 0.0014 0.0003 0.0001 0.0002 -0.0001 -0.0006 0.0024 0.0017 -0.0008 0.0045 0.0040 0.0003 0.0006 0.0027 -0.0071 119. (0.01167) BD*( 1) C 10- H 12 ( 39.93%) 0.6319* C 10 s( 24.05%)p 3.15( 75.83%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4904 0.0086 -0.0013 0.0003 0.0002 0.0000 -0.7100 -0.0163 -0.0004 0.0000 0.4990 -0.0036 -0.0018 -0.0003 -0.0695 0.0042 0.0009 -0.0009 -0.0192 -0.0001 0.0001 -0.0049 -0.0013 -0.0005 -0.0011 0.0022 0.0001 -0.0111 -0.0068 0.0002 -0.0129 0.0013 0.0005 0.0029 0.0003 -0.0052 0.0015 -0.0107 -0.0014 0.0016 -0.0001 -0.0010 0.0001 -0.0007 -0.0011 0.0072 0.0018 -0.0041 0.0025 -0.0027 -0.0002 -0.0066 0.0016 0.0020 0.0073 0.0076 ( 60.07%) -0.7751* H 12 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9995 0.0041 0.0000 0.0000 -0.0228 0.0010 -0.0013 0.0129 -0.0062 0.0014 -0.0030 0.0016 -0.0003 0.0070 0.0021 -0.0012 -0.0004 0.0009 0.0004 -0.0016 -0.0007 0.0037 0.0013 -0.0015 -0.0040 0.0037 0.0004 -0.0018 -0.0023 -0.0067 120. (0.00864) BD*( 1) C 10- C 13 ( 50.14%) 0.7081* C 10 s( 28.43%)p 2.51( 71.45%)d 0.00( 0.07%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 -0.5330 -0.0152 -0.0010 -0.0004 0.0000 0.0000 0.0183 0.0018 -0.0016 -0.0005 -0.5828 -0.0101 0.0005 -0.0003 -0.6116 0.0167 0.0026 -0.0013 -0.0014 -0.0015 -0.0001 0.0013 0.0006 0.0000 0.0231 0.0038 -0.0013 0.0112 0.0071 0.0005 0.0010 -0.0036 -0.0010 0.0041 0.0023 0.0002 -0.0003 -0.0122 -0.0002 -0.0008 -0.0004 0.0019 0.0003 -0.0003 0.0001 0.0125 0.0016 0.0045 0.0000 -0.0047 0.0068 0.0012 -0.0009 0.0065 -0.0033 0.0000 ( 49.86%) -0.7061* C 13 s( 28.71%)p 2.48( 71.18%)d 0.00( 0.06%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 -0.5356 -0.0143 -0.0009 -0.0003 -0.0003 0.0000 -0.0206 0.0070 -0.0010 0.0008 0.5669 -0.0160 -0.0025 0.0008 0.6242 0.0081 -0.0016 0.0007 0.0028 -0.0010 0.0006 -0.0033 -0.0005 0.0002 0.0189 -0.0056 -0.0012 -0.0074 0.0004 0.0009 0.0105 -0.0079 0.0003 -0.0023 0.0004 0.0030 0.0006 0.0119 0.0018 -0.0008 0.0011 -0.0065 0.0005 -0.0048 -0.0018 -0.0105 -0.0010 0.0049 -0.0011 -0.0041 0.0079 0.0006 -0.0013 0.0046 -0.0032 -0.0006 121. (0.00865) BD*( 1) C 13- H 14 ( 40.16%) 0.6337* C 13 s( 24.06%)p 3.15( 75.83%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4904 0.0110 0.0010 0.0004 0.0002 0.0000 -0.7670 -0.0026 0.0008 0.0003 -0.4043 -0.0093 -0.0016 0.0013 -0.0791 0.0139 0.0033 0.0002 0.0195 -0.0057 -0.0001 0.0005 0.0069 -0.0005 0.0002 0.0025 0.0003 0.0120 -0.0003 -0.0008 -0.0104 0.0023 -0.0004 -0.0044 -0.0008 -0.0012 0.0008 0.0107 0.0016 -0.0022 0.0000 -0.0054 0.0002 -0.0022 0.0002 -0.0024 -0.0025 -0.0051 0.0015 0.0020 0.0026 0.0070 -0.0007 -0.0038 0.0012 -0.0085 ( 59.84%) -0.7736* H 14 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0026 0.0004 0.0000 -0.0207 0.0051 -0.0021 -0.0083 0.0004 -0.0001 -0.0034 0.0030 -0.0010 -0.0053 -0.0023 -0.0017 -0.0003 -0.0017 -0.0001 -0.0048 -0.0017 0.0048 0.0015 -0.0016 -0.0041 -0.0028 0.0014 0.0020 0.0017 0.0067 122. (0.00755) BD*( 1) C 13- H 15 ( 38.89%) 0.6236* C 13 s( 24.19%)p 3.13( 75.71%)d 0.00( 0.06%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4917 0.0083 -0.0010 0.0004 0.0001 0.0001 0.1931 0.0104 0.0030 -0.0004 0.3785 0.0060 0.0013 0.0008 -0.7591 -0.0112 0.0014 0.0007 0.0061 -0.0029 -0.0003 -0.0065 0.0025 -0.0007 -0.0166 0.0020 -0.0001 -0.0030 0.0029 0.0005 0.0141 0.0004 -0.0004 -0.0019 0.0000 0.0020 0.0010 0.0072 0.0017 -0.0045 -0.0005 -0.0020 -0.0021 -0.0032 -0.0009 -0.0113 -0.0002 0.0008 0.0040 0.0105 0.0032 -0.0059 -0.0030 -0.0024 -0.0015 0.0011 ( 61.11%) -0.7817* H 15 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0029 0.0001 0.0000 0.0037 0.0009 -0.0007 0.0136 -0.0013 0.0009 -0.0221 0.0046 -0.0020 -0.0014 -0.0004 0.0020 0.0008 0.0056 0.0018 0.0016 0.0003 -0.0063 -0.0016 0.0033 -0.0028 -0.0072 -0.0021 0.0026 0.0009 0.0009 123. (0.00448) BD*( 1) C 16- H 17 ( 38.75%) 0.6225* C 16 s( 25.80%)p 2.87( 74.07%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.5079 -0.0001 -0.0001 0.0002 0.0002 0.0000 0.5432 0.0010 -0.0001 -0.0001 -0.4710 0.0074 0.0009 0.0000 -0.4726 -0.0157 -0.0030 0.0002 0.0135 0.0026 -0.0001 0.0197 -0.0041 -0.0005 -0.0162 0.0011 -0.0008 -0.0043 -0.0009 0.0004 -0.0034 0.0041 0.0005 0.0037 0.0007 0.0092 0.0007 0.0044 -0.0011 0.0066 -0.0008 0.0048 0.0014 0.0012 0.0008 -0.0075 -0.0007 0.0051 -0.0017 0.0051 -0.0022 0.0056 -0.0061 -0.0070 0.0058 0.0027 ( 61.25%) -0.7826* H 17 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0021 -0.0001 -0.0001 0.0083 -0.0074 0.0004 -0.0117 0.0042 -0.0011 -0.0171 -0.0012 -0.0011 0.0057 0.0016 0.0033 0.0014 -0.0034 -0.0016 0.0010 -0.0002 -0.0003 0.0003 -0.0040 -0.0017 0.0009 0.0003 -0.0068 0.0024 0.0040 124. (0.00427) BD*( 1) C 16- H 18 ( 38.40%) 0.6196* C 16 s( 25.95%)p 2.85( 73.92%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.5094 0.0036 0.0004 0.0002 0.0001 0.0000 0.3399 0.0002 -0.0009 0.0001 0.1672 0.0161 0.0039 0.0003 0.7716 0.0054 0.0002 0.0000 -0.0056 0.0017 0.0004 -0.0155 -0.0005 0.0003 -0.0144 0.0038 0.0006 -0.0026 -0.0016 -0.0009 -0.0188 0.0010 -0.0006 0.0043 0.0004 0.0048 0.0008 0.0014 0.0019 0.0035 0.0003 0.0070 0.0015 0.0001 0.0002 -0.0113 0.0006 -0.0030 -0.0112 -0.0038 -0.0050 -0.0072 -0.0003 -0.0001 -0.0001 0.0013 ( 61.60%) -0.7849* H 18 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0018 -0.0002 -0.0001 0.0059 -0.0057 0.0005 0.0065 0.0004 0.0000 0.0205 -0.0055 0.0010 0.0005 -0.0003 -0.0045 -0.0017 -0.0009 -0.0007 -0.0005 -0.0005 -0.0062 -0.0022 -0.0046 -0.0070 -0.0029 -0.0025 -0.0025 -0.0003 0.0002 125. (0.00889) BD*( 1) C 16- H 19 ( 40.57%) 0.6369* C 16 s( 25.34%)p 2.94( 74.53%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.5034 0.0011 -0.0011 0.0001 0.0001 0.0000 -0.7524 -0.0116 0.0029 0.0006 -0.4134 0.0110 0.0050 -0.0001 0.0885 -0.0095 -0.0009 0.0004 -0.0186 -0.0026 -0.0008 0.0022 0.0030 0.0004 0.0001 0.0013 -0.0007 -0.0171 0.0048 0.0000 0.0145 -0.0014 -0.0003 0.0085 0.0001 0.0059 0.0008 0.0017 0.0001 0.0040 0.0007 0.0077 -0.0006 -0.0001 -0.0012 -0.0044 -0.0015 -0.0057 -0.0018 -0.0008 0.0041 0.0059 -0.0013 0.0056 0.0046 -0.0077 ( 59.43%) -0.7709* H 19 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0034 0.0000 0.0000 -0.0219 0.0002 -0.0012 -0.0112 0.0044 -0.0019 0.0008 -0.0029 0.0007 -0.0052 -0.0018 0.0009 0.0004 0.0015 0.0002 -0.0024 -0.0010 0.0031 0.0010 0.0011 -0.0042 -0.0025 -0.0012 -0.0022 -0.0006 0.0067 126. (0.00418) BD*( 1) C 20- H 21 ( 38.85%) 0.6233* C 20 s( 25.53%)p 2.91( 74.33%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.5053 0.0013 -0.0003 0.0001 0.0002 0.0000 0.2366 -0.0122 -0.0032 0.0000 0.8265 0.0085 0.0018 -0.0002 0.0636 0.0065 -0.0001 -0.0002 -0.0072 -0.0039 -0.0004 -0.0020 -0.0012 -0.0005 -0.0060 0.0008 0.0011 0.0243 -0.0040 0.0003 0.0137 -0.0001 0.0001 -0.0094 -0.0008 -0.0081 0.0002 -0.0024 -0.0007 0.0046 -0.0007 -0.0036 0.0011 -0.0025 -0.0006 -0.0061 -0.0015 -0.0053 0.0009 0.0039 -0.0052 0.0059 -0.0010 0.0008 -0.0046 0.0095 ( 61.15%) -0.7820* H 21 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0017 0.0003 0.0000 0.0003 -0.0072 0.0005 0.0232 -0.0042 0.0015 -0.0014 -0.0020 -0.0004 -0.0029 -0.0013 0.0009 -0.0002 0.0004 -0.0001 0.0044 0.0020 0.0049 0.0013 0.0013 0.0021 0.0052 0.0005 -0.0005 0.0059 0.0045 127. (0.00543) BD*( 1) C 20- H 22 ( 37.94%) 0.6160* C 20 s( 26.36%)p 2.79( 73.51%)d 0.00( 0.08%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.5135 0.0015 -0.0002 0.0001 0.0001 0.0000 0.6422 -0.0026 -0.0025 -0.0003 -0.5162 -0.0123 -0.0026 -0.0002 0.2363 0.0123 0.0002 0.0002 0.0212 -0.0003 -0.0001 -0.0130 0.0006 0.0001 0.0104 -0.0025 -0.0010 0.0005 -0.0034 0.0000 0.0098 0.0001 0.0007 -0.0080 -0.0011 -0.0081 0.0004 -0.0072 0.0004 0.0024 0.0004 0.0010 -0.0015 -0.0057 -0.0013 -0.0046 -0.0005 -0.0014 0.0070 -0.0043 0.0035 -0.0027 0.0026 0.0054 0.0090 0.0041 ( 62.06%) -0.7878* H 22 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.00%) f 0.00( 0.01%) -0.9997 0.0025 0.0007 -0.0001 0.0154 -0.0076 0.0014 -0.0138 0.0026 -0.0001 0.0055 -0.0027 0.0003 0.0048 0.0022 -0.0013 -0.0009 0.0012 0.0005 -0.0013 -0.0004 0.0036 0.0011 0.0035 0.0033 -0.0017 -0.0015 0.0038 0.0026 0.0062 128. (0.00945) BD*( 1) C 20- H 23 ( 40.65%) 0.6376* C 20 s( 25.26%)p 2.95( 74.61%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.5026 0.0043 -0.0007 0.0002 0.0000 0.0000 -0.2448 -0.0190 -0.0012 0.0005 -0.1750 -0.0024 -0.0004 0.0003 -0.8094 0.0026 0.0047 -0.0005 -0.0044 0.0015 0.0008 -0.0179 0.0046 -0.0004 -0.0096 0.0008 -0.0001 -0.0021 0.0022 0.0008 -0.0207 -0.0022 -0.0007 -0.0041 -0.0001 -0.0049 -0.0020 -0.0022 -0.0008 0.0033 0.0000 -0.0009 -0.0006 -0.0080 0.0003 -0.0084 0.0000 -0.0076 -0.0084 -0.0064 -0.0001 -0.0043 -0.0017 -0.0035 0.0002 -0.0011 ( 59.35%) -0.7704* H 23 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.00%) f 0.00( 0.01%) -0.9996 0.0038 0.0000 0.0000 -0.0089 -0.0035 0.0006 -0.0040 0.0003 0.0000 -0.0231 0.0039 -0.0025 -0.0002 -0.0001 -0.0021 -0.0010 -0.0020 -0.0008 -0.0007 0.0000 -0.0054 -0.0020 0.0065 0.0046 0.0036 0.0000 0.0014 0.0003 0.0007 129. (0.00851) BD*( 1) C 24- H 25 ( 38.07%) 0.6170* C 24 s( 24.75%)p 3.04( 75.12%)d 0.00( 0.08%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4974 0.0103 0.0016 0.0003 0.0001 0.0000 0.2767 0.0135 0.0036 -0.0001 0.0409 0.0037 0.0001 0.0008 0.8202 0.0068 -0.0010 -0.0009 0.0027 0.0007 -0.0006 -0.0177 0.0056 0.0008 -0.0033 0.0025 0.0002 -0.0020 0.0005 0.0000 0.0201 -0.0012 -0.0003 0.0052 0.0009 0.0040 0.0027 -0.0015 0.0003 0.0008 0.0014 0.0029 0.0013 0.0012 0.0002 -0.0132 -0.0004 -0.0078 -0.0106 -0.0024 -0.0038 -0.0025 -0.0010 0.0025 -0.0002 0.0009 ( 61.93%) -0.7870* H 25 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0035 -0.0003 -0.0002 0.0061 -0.0029 -0.0004 0.0025 -0.0002 0.0002 0.0201 -0.0089 0.0006 0.0015 -0.0002 -0.0031 -0.0014 -0.0002 -0.0002 0.0010 -0.0001 -0.0085 -0.0029 -0.0073 -0.0063 -0.0009 -0.0014 -0.0007 -0.0001 0.0003 130. (0.01184) BD*( 1) C 24- H 26 ( 39.77%) 0.6307* C 24 s( 24.00%)p 3.16( 75.88%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4899 0.0062 -0.0017 0.0004 0.0003 0.0000 -0.7385 -0.0077 0.0026 0.0002 -0.4610 -0.0076 0.0013 0.0010 -0.0250 -0.0126 -0.0007 0.0001 0.0185 -0.0019 -0.0002 -0.0054 0.0064 0.0000 -0.0009 0.0024 0.0004 -0.0118 0.0008 -0.0004 -0.0129 -0.0027 -0.0002 0.0098 0.0016 0.0069 0.0008 0.0000 0.0002 0.0039 -0.0006 0.0064 -0.0006 0.0018 0.0004 -0.0041 -0.0022 -0.0053 0.0021 0.0019 0.0045 0.0060 0.0007 0.0016 0.0053 -0.0081 ( 60.23%) -0.7761* H 26 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9995 0.0042 -0.0001 0.0000 -0.0232 0.0040 -0.0016 -0.0124 0.0024 -0.0010 -0.0030 -0.0039 0.0004 -0.0062 -0.0019 0.0004 0.0000 0.0001 0.0000 -0.0031 -0.0012 0.0042 0.0012 -0.0003 -0.0049 -0.0027 -0.0002 -0.0004 -0.0004 0.0073 131. (0.00785) BD*( 1) C 24- C 27 ( 50.26%) 0.7090* C 24 s( 28.67%)p 2.48( 71.20%)d 0.00( 0.07%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 -0.5352 -0.0161 -0.0011 -0.0003 0.0000 0.0000 -0.1148 0.0172 0.0009 -0.0007 0.7702 -0.0073 -0.0020 0.0012 -0.3243 -0.0085 -0.0008 -0.0006 0.0003 0.0042 0.0009 -0.0036 -0.0030 -0.0001 0.0174 -0.0061 0.0007 0.0181 -0.0028 0.0010 -0.0056 0.0002 0.0007 0.0096 0.0012 0.0101 0.0010 0.0011 0.0014 0.0017 0.0003 0.0048 0.0006 0.0009 -0.0018 -0.0107 -0.0011 0.0005 0.0021 -0.0063 0.0006 -0.0019 0.0029 -0.0057 -0.0062 -0.0039 ( 49.74%) -0.7052* C 27 s( 29.16%)p 2.43( 70.73%)d 0.00( 0.06%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 -0.5398 -0.0149 -0.0006 -0.0004 -0.0003 0.0000 0.1438 0.0164 -0.0002 0.0011 -0.7708 0.0066 0.0014 -0.0013 0.3034 -0.0094 -0.0018 0.0012 -0.0098 0.0069 -0.0004 0.0027 -0.0016 0.0001 -0.0095 0.0011 0.0011 -0.0179 0.0036 0.0009 -0.0047 0.0037 0.0005 -0.0048 0.0000 -0.0122 -0.0019 0.0012 -0.0006 -0.0050 0.0005 -0.0068 -0.0020 -0.0003 -0.0012 0.0095 0.0003 0.0011 0.0023 -0.0069 -0.0011 -0.0013 0.0038 -0.0058 -0.0048 -0.0028 132. (0.00874) BD*( 1) C 27- H 28 ( 39.90%) 0.6317* C 27 s( 24.22%)p 3.12( 75.67%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4921 0.0093 0.0011 0.0004 0.0001 0.0000 -0.4038 0.0104 0.0032 -0.0002 -0.0335 -0.0060 -0.0015 -0.0007 -0.7696 -0.0101 -0.0018 0.0011 -0.0006 -0.0010 0.0005 0.0161 0.0016 -0.0004 0.0044 -0.0043 -0.0005 0.0027 0.0037 -0.0006 0.0184 -0.0070 0.0002 -0.0026 -0.0022 -0.0034 -0.0018 0.0037 -0.0008 -0.0029 -0.0005 -0.0063 -0.0006 0.0006 -0.0001 0.0100 0.0010 -0.0009 -0.0096 0.0008 -0.0076 -0.0034 -0.0029 -0.0007 -0.0005 0.0017 ( 60.10%) -0.7752* H 28 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0026 0.0003 0.0000 -0.0130 0.0050 -0.0019 -0.0012 -0.0003 0.0000 -0.0186 0.0033 -0.0011 -0.0011 -0.0001 -0.0076 -0.0024 0.0000 -0.0004 -0.0015 -0.0007 -0.0051 -0.0022 0.0026 0.0076 0.0002 0.0038 0.0008 0.0011 -0.0005 133. (0.00711) BD*( 1) C 27- H 29 ( 38.89%) 0.6236* C 27 s( 23.99%)p 3.16( 75.91%)d 0.00( 0.06%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4897 0.0070 -0.0011 0.0004 0.0002 0.0001 -0.4885 -0.0014 0.0035 0.0000 0.4678 0.0091 -0.0012 -0.0012 0.5490 0.0125 0.0019 0.0000 -0.0129 -0.0001 0.0007 -0.0144 0.0024 0.0000 0.0132 -0.0002 0.0006 0.0018 0.0020 -0.0003 0.0049 -0.0042 -0.0001 -0.0055 0.0002 -0.0090 -0.0016 -0.0028 0.0015 -0.0071 -0.0013 -0.0022 -0.0014 -0.0018 0.0004 0.0066 0.0009 0.0071 0.0005 0.0021 -0.0007 0.0077 -0.0050 -0.0054 0.0029 0.0030 ( 61.11%) -0.7818* H 29 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9995 0.0027 0.0000 0.0000 -0.0168 0.0038 -0.0020 0.0117 -0.0021 0.0007 0.0171 -0.0010 0.0007 0.0055 0.0014 0.0056 0.0017 -0.0045 -0.0016 -0.0006 -0.0002 -0.0004 -0.0002 0.0032 0.0032 -0.0023 -0.0005 0.0064 -0.0017 -0.0033 134. (0.01036) BD*( 1) C 30- H 31 ( 37.64%) 0.6135* C 30 s( 24.95%)p 3.00( 74.93%)d 0.00( 0.08%) f 0.00( 0.03%)g 0.00( 0.02%) 0.0000 -0.4994 0.0085 0.0011 0.0002 0.0003 0.0000 0.6701 0.0122 0.0009 -0.0012 -0.5467 -0.0037 0.0018 0.0004 0.0346 0.0103 0.0009 0.0004 -0.0227 -0.0019 0.0003 0.0038 0.0034 0.0002 0.0046 0.0044 -0.0006 -0.0067 -0.0028 0.0005 -0.0116 -0.0014 -0.0005 -0.0059 -0.0013 -0.0108 -0.0014 -0.0050 0.0000 -0.0014 0.0006 0.0060 -0.0009 -0.0041 -0.0006 -0.0028 -0.0024 -0.0056 0.0019 -0.0019 0.0036 -0.0076 0.0000 -0.0001 0.0094 0.0021 ( 62.36%) -0.7897* H 31 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0046 0.0001 -0.0002 0.0149 -0.0065 0.0001 -0.0146 0.0044 -0.0009 0.0007 -0.0006 -0.0002 0.0065 0.0027 0.0024 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0052 0.0013 0.0005 0.0048 -0.0034 0.0001 0.0002 0.0041 0.0066 135. (0.01246) BD*( 1) C 30- H 32 ( 39.94%) 0.6320* C 30 s( 24.03%)p 3.16( 75.85%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4901 0.0098 -0.0016 0.0003 0.0001 0.0000 -0.3387 -0.0105 -0.0003 -0.0005 -0.0184 0.0110 0.0012 -0.0005 -0.8020 -0.0080 0.0015 0.0004 0.0000 0.0016 0.0001 0.0182 0.0042 -0.0002 -0.0001 0.0041 -0.0006 -0.0065 -0.0039 -0.0004 0.0172 -0.0019 -0.0002 -0.0036 -0.0007 -0.0063 -0.0022 -0.0005 0.0004 0.0027 -0.0010 0.0019 0.0013 -0.0075 -0.0007 -0.0095 -0.0001 -0.0033 -0.0122 -0.0012 -0.0042 -0.0003 -0.0025 -0.0022 -0.0006 -0.0013 ( 60.06%) -0.7750* H 32 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9995 0.0046 0.0001 0.0000 -0.0128 -0.0009 -0.0004 -0.0001 0.0034 -0.0005 -0.0228 0.0055 -0.0019 -0.0006 -0.0001 -0.0046 -0.0017 -0.0008 -0.0003 -0.0009 -0.0003 -0.0063 -0.0019 0.0053 0.0071 0.0012 0.0022 0.0005 0.0007 0.0006 136. (0.00842) BD*( 1) C 30- C 33 ( 50.57%) 0.7111* C 30 s( 28.15%)p 2.55( 71.73%)d 0.00( 0.08%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 -0.5304 -0.0148 -0.0009 -0.0003 -0.0001 0.0000 -0.5873 0.0079 0.0005 -0.0013 -0.1988 0.0163 0.0020 -0.0005 0.5766 0.0060 -0.0016 0.0002 0.0029 -0.0012 -0.0009 -0.0208 -0.0057 0.0012 0.0066 -0.0024 0.0006 -0.0108 -0.0010 -0.0005 0.0090 0.0053 0.0002 -0.0066 0.0001 -0.0122 -0.0018 -0.0014 -0.0004 -0.0022 -0.0003 0.0020 -0.0014 -0.0071 -0.0017 -0.0083 -0.0002 0.0065 0.0017 -0.0005 -0.0058 -0.0046 0.0024 0.0048 -0.0001 -0.0039 ( 49.43%) -0.7031* C 33 s( 29.10%)p 2.43( 70.79%)d 0.00( 0.06%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 -0.5393 -0.0148 -0.0009 -0.0005 -0.0002 0.0000 0.5863 0.0038 -0.0027 0.0014 0.2204 0.0107 0.0002 -0.0001 -0.5613 0.0158 0.0017 -0.0003 0.0070 -0.0060 -0.0001 -0.0189 0.0049 0.0010 -0.0092 0.0038 0.0001 0.0057 -0.0024 -0.0004 -0.0008 0.0033 -0.0011 0.0074 0.0024 0.0108 -0.0003 0.0053 0.0002 -0.0005 0.0005 0.0008 0.0005 0.0028 0.0008 0.0113 0.0015 0.0052 0.0019 0.0007 -0.0048 -0.0040 0.0031 0.0065 -0.0006 -0.0037 137. (0.00879) BD*( 1) C 33- H 34 ( 40.07%) 0.6330* C 33 s( 24.10%)p 3.14( 75.79%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4908 0.0105 0.0011 0.0004 0.0001 0.0000 -0.7373 0.0028 0.0015 0.0008 0.4458 0.0154 0.0033 -0.0006 -0.1234 0.0046 0.0012 -0.0010 -0.0190 0.0064 -0.0003 0.0041 0.0021 -0.0006 -0.0039 0.0015 0.0002 0.0065 0.0057 -0.0002 -0.0140 0.0030 0.0005 0.0039 0.0008 0.0070 0.0020 0.0084 -0.0006 -0.0008 -0.0001 -0.0032 0.0002 0.0030 0.0016 0.0046 0.0017 -0.0029 0.0053 -0.0013 0.0042 -0.0032 -0.0007 0.0034 0.0061 0.0079 ( 59.93%) -0.7741* H 34 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0026 0.0004 0.0000 -0.0195 0.0058 -0.0020 0.0099 -0.0002 0.0001 -0.0049 0.0026 -0.0009 0.0065 0.0024 -0.0022 -0.0008 0.0019 0.0005 -0.0046 -0.0011 0.0032 0.0016 -0.0026 -0.0043 0.0016 0.0015 -0.0021 0.0005 -0.0068 138. (0.00674) BD*( 1) C 33- H 35 ( 38.89%) 0.6236* C 33 s( 24.11%)p 3.14( 75.79%)d 0.00( 0.06%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4910 0.0078 -0.0008 0.0004 0.0001 0.0001 -0.1790 0.0027 0.0036 0.0005 -0.8504 -0.0151 -0.0003 0.0003 -0.0494 0.0042 0.0010 -0.0010 0.0067 0.0025 -0.0004 0.0006 0.0024 0.0003 0.0033 -0.0008 -0.0005 -0.0181 0.0033 -0.0004 -0.0136 0.0016 0.0004 0.0059 0.0004 0.0105 0.0008 -0.0003 0.0019 -0.0037 -0.0004 0.0014 0.0001 0.0022 -0.0005 0.0070 0.0022 -0.0041 0.0018 0.0034 -0.0048 0.0045 0.0010 0.0004 -0.0080 0.0071 ( 61.11%) -0.7817* H 35 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0024 0.0000 0.0000 -0.0056 0.0027 -0.0012 -0.0253 0.0035 -0.0017 -0.0043 0.0014 -0.0008 -0.0040 -0.0009 0.0001 -0.0002 -0.0016 -0.0004 0.0064 0.0021 0.0046 0.0013 -0.0015 -0.0018 -0.0051 -0.0011 0.0007 -0.0045 -0.0055 139. (0.00908) BD*( 1) C 36- H 37 ( 40.61%) 0.6372* C 36 s( 25.30%)p 2.95( 74.57%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.5030 0.0007 -0.0013 0.0001 0.0000 0.0000 -0.6633 -0.0095 0.0030 0.0004 0.5448 -0.0089 -0.0042 0.0002 -0.0926 -0.0128 -0.0017 0.0004 0.0229 0.0006 0.0002 -0.0068 0.0050 0.0006 0.0060 -0.0022 0.0007 -0.0081 0.0039 0.0001 0.0130 0.0010 0.0004 0.0050 0.0009 -0.0042 0.0008 -0.0107 -0.0002 0.0005 0.0004 -0.0016 0.0014 0.0000 -0.0002 0.0068 0.0013 -0.0046 0.0029 -0.0020 -0.0019 -0.0072 0.0000 0.0017 0.0097 0.0042 ( 59.39%) -0.7707* H 37 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.00%) f 0.00( 0.01%) -0.9996 0.0035 0.0000 0.0000 -0.0200 -0.0001 -0.0012 0.0143 -0.0047 0.0018 -0.0033 -0.0028 0.0006 0.0053 0.0019 -0.0008 -0.0001 -0.0002 0.0003 -0.0006 -0.0003 0.0032 0.0012 -0.0011 -0.0035 0.0039 0.0000 -0.0010 -0.0037 -0.0058 140. (0.00379) BD*( 1) C 36- H 38 ( 38.88%) 0.6235* C 36 s( 25.45%)p 2.92( 74.41%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.5045 0.0023 -0.0002 0.0001 0.0002 0.0000 -0.0405 -0.0060 -0.0009 0.0001 -0.3844 -0.0154 -0.0030 0.0002 0.7710 -0.0018 -0.0008 -0.0001 -0.0021 0.0011 0.0001 0.0039 -0.0035 0.0004 0.0238 -0.0041 0.0001 0.0061 -0.0029 -0.0010 -0.0152 -0.0024 -0.0004 0.0027 -0.0008 -0.0008 -0.0001 -0.0077 -0.0022 0.0032 -0.0011 0.0007 -0.0002 0.0046 -0.0001 0.0117 0.0000 -0.0034 0.0012 0.0122 0.0054 -0.0012 -0.0015 -0.0049 -0.0018 0.0009 ( 61.12%) -0.7818* H 38 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0014 -0.0001 -0.0001 -0.0081 -0.0048 -0.0006 -0.0128 0.0008 -0.0008 0.0184 -0.0063 0.0014 -0.0020 -0.0001 0.0007 0.0002 0.0037 0.0018 0.0010 0.0002 -0.0064 -0.0020 -0.0047 0.0006 0.0076 0.0024 -0.0005 -0.0003 -0.0011 141. (0.00573) BD*( 1) C 36- H 39 ( 38.18%) 0.6179* C 36 s( 26.33%)p 2.79( 73.54%)d 0.00( 0.09%) f 0.00( 0.03%)g 0.00( 0.02%) 0.0000 -0.5131 0.0015 0.0006 0.0003 0.0001 0.0000 0.7440 0.0099 0.0010 0.0001 0.4166 -0.0039 -0.0014 -0.0005 -0.0891 -0.0145 -0.0032 -0.0002 -0.0185 -0.0007 -0.0001 0.0083 -0.0048 -0.0007 0.0061 -0.0012 0.0004 -0.0151 0.0018 0.0005 0.0128 0.0000 0.0002 0.0052 0.0009 0.0028 -0.0011 -0.0120 -0.0003 0.0012 -0.0003 0.0011 -0.0014 0.0029 0.0012 0.0074 0.0012 -0.0049 -0.0034 -0.0017 0.0010 0.0076 0.0008 0.0019 0.0046 -0.0102 ( 61.82%) -0.7862* H 39 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9997 0.0029 -0.0002 -0.0002 0.0167 -0.0063 0.0007 0.0111 -0.0020 0.0007 -0.0061 -0.0034 -0.0003 -0.0063 -0.0019 0.0002 0.0001 -0.0003 0.0003 -0.0016 -0.0011 0.0024 0.0014 -0.0013 0.0045 0.0035 0.0004 0.0011 -0.0001 -0.0075 142. (0.01366) RY ( 1)Mo 1 s( 1.68%)p 1.26( 2.12%)d55.18( 92.58%) f 1.60( 2.68%)g 0.56( 0.95%) 0.0000 0.0210 -0.0480 0.1149 -0.0287 0.0007 0.0014 0.0000 0.0662 0.0384 0.0305 -0.0110 0.0000 0.0000 -0.0027 0.0032 -0.0016 0.0000 -0.0842 -0.0822 0.0123 0.0161 0.0008 0.0013 -0.0017 0.0002 -0.0047 0.1407 0.0049 -0.0065 -0.0049 0.0610 -0.0030 -0.0001 -0.0009 0.0415 0.0086 -0.0031 0.0738 -0.9454 0.0100 0.0334 -0.0302 0.1170 0.0136 -0.0988 -0.0339 -0.0015 0.0001 -0.0098 -0.0006 -0.0159 0.0012 -0.0023 0.0003 0.0030 -0.0005 0.0149 -0.0217 0.0032 0.0031 -0.0007 0.0003 -0.0900 -0.0202 0.0016 0.0113 0.0082 0.0025 -0.0142 0.0017 -0.0030 -0.0004 0.0046 0.0011 0.0009 0.0001 -0.0219 0.0040 -0.0008 -0.0002 143. (0.00473) RY ( 2)Mo 1 s( 1.77%)p 3.37( 5.98%)d50.76( 90.03%) f 1.10( 1.95%)g 0.15( 0.27%) 0.0000 0.0015 0.1164 0.0645 -0.0024 -0.0032 0.0010 0.0000 0.2218 0.0090 0.0546 -0.0009 0.0000 -0.0140 0.0657 0.0426 -0.0091 0.0000 0.0077 0.0232 -0.0217 0.0015 0.0589 0.7799 0.0788 0.0153 -0.0141 0.1296 -0.0308 0.0053 0.0170 -0.4136 0.0152 -0.0141 0.0068 0.2990 0.0482 -0.0012 0.0047 0.0225 0.0005 0.0103 0.0144 -0.0275 0.0018 -0.0033 -0.0466 -0.0007 0.0186 0.0380 0.0045 -0.0232 0.0003 -0.0006 0.0371 -0.0395 -0.0014 -0.0007 0.0000 -0.0012 0.0529 -0.0908 0.0075 -0.0024 0.0000 -0.0036 0.0065 0.0218 -0.0166 0.0106 -0.0050 -0.0284 -0.0039 0.0027 0.0029 0.0075 -0.0081 0.0208 -0.0021 -0.0070 0.0169 144. (0.00450) RY ( 3)Mo 1 s( 5.92%)p 3.07( 18.16%)d12.37( 73.30%) f 0.40( 2.38%)g 0.04( 0.24%) 0.0000 -0.0002 0.2079 0.1262 -0.0074 -0.0053 0.0018 0.0000 0.3783 0.0075 0.1063 -0.0077 0.0000 0.0271 -0.0338 -0.0145 0.0046 0.0000 0.1275 0.0674 -0.0643 0.0052 -0.0279 -0.3844 -0.0343 -0.0090 -0.0405 0.3270 -0.0630 0.0106 -0.0071 0.1589 -0.0047 0.0068 0.0057 0.6541 0.0768 0.0095 0.0037 0.1031 0.0166 0.0196 0.0127 -0.0684 0.0059 0.0000 -0.1106 -0.0022 -0.0053 -0.0090 -0.0015 -0.0419 0.0008 -0.0016 -0.0225 0.0260 -0.0008 -0.0321 0.0103 -0.0020 -0.0240 0.0438 -0.0035 -0.0223 0.0006 0.0035 0.0198 -0.0104 0.0069 0.0109 -0.0075 0.0118 -0.0003 0.0156 0.0085 -0.0076 0.0054 0.0223 -0.0009 0.0030 -0.0094 145. (0.00324) RY ( 4)Mo 1 s( 1.62%)p 5.61( 9.12%)d46.15( 74.96%) f 7.27( 11.81%)g 1.53( 2.49%) 0.0000 0.0418 -0.0534 0.1019 -0.0136 -0.0328 -0.0007 0.0000 0.0176 0.1144 0.0128 0.0503 0.0000 0.0507 -0.0418 -0.0073 -0.0023 0.0000 -0.2061 -0.1326 0.1030 0.0034 -0.0024 0.1027 0.0092 -0.0013 0.0615 -0.6823 0.0594 0.0046 -0.0256 0.2411 -0.0696 0.0041 0.0078 0.4386 0.0177 -0.0059 0.0179 0.0181 -0.0859 0.0407 -0.0385 0.1947 -0.0085 -0.1023 0.1882 0.0099 0.0154 -0.1316 -0.0049 -0.0201 -0.0027 -0.0088 0.0436 0.0878 -0.0059 -0.0501 -0.0313 0.0073 0.0353 -0.0088 0.0061 -0.0114 0.0072 -0.0425 -0.0425 -0.0040 0.0327 -0.0136 0.0135 0.0057 0.0075 -0.0780 -0.0210 -0.0086 -0.0050 0.1128 -0.0003 -0.0158 -0.0011 146. (0.00296) RY ( 5)Mo 1 s( 0.74%)p13.40( 9.87%)d86.05( 63.41%) f32.26( 23.78%)g 2.99( 2.20%) 0.0000 -0.0178 0.0703 -0.0410 -0.0017 0.0207 0.0002 0.0000 0.0483 -0.0417 -0.0107 -0.0173 0.0000 0.2412 -0.1579 0.0229 -0.0228 0.0000 0.0764 0.0491 -0.0430 -0.0001 -0.0039 0.3491 0.0525 -0.0139 -0.0190 0.2092 -0.0238 0.0017 -0.0670 0.6287 -0.1920 0.0192 -0.0021 -0.1598 -0.0098 -0.0048 -0.0082 0.0366 0.0164 -0.0166 0.0157 -0.1006 0.0040 0.0429 -0.0503 -0.0060 0.0759 -0.3027 -0.0162 -0.0081 -0.0182 0.0024 0.1451 0.2703 -0.0156 0.0254 0.0165 0.0007 0.1622 -0.0527 0.0230 0.0101 0.0072 0.0212 0.0158 0.0053 0.0947 0.0002 0.0004 -0.0459 0.0098 0.0296 0.0078 -0.0282 -0.0142 -0.0523 -0.0029 -0.0725 -0.0045 147. (0.00254) RY ( 6)Mo 1 s( 27.44%)p 1.47( 40.32%)d 0.97( 26.65%) f 0.14( 3.96%)g 0.06( 1.63%) 0.0000 -0.0247 0.5089 -0.1189 -0.0087 0.0243 0.0004 0.0000 0.6180 -0.0202 0.0853 -0.0044 0.0000 -0.0368 0.0039 -0.0015 0.0009 0.0000 -0.0043 -0.0161 -0.1081 0.0156 -0.0035 -0.0670 -0.0092 -0.0014 0.0257 -0.3293 0.0157 -0.0236 0.0045 -0.0301 0.0124 0.0021 0.0254 -0.3651 0.0371 -0.0316 -0.0087 -0.0831 -0.0863 -0.0090 -0.0698 -0.0816 -0.0095 0.0422 0.0806 -0.0074 -0.0108 0.0170 -0.0001 -0.0932 0.0311 -0.0050 -0.0058 -0.0091 0.0002 0.0841 -0.0401 0.0055 -0.0255 0.0097 -0.0024 0.0742 0.0302 0.0170 -0.0073 -0.0203 -0.0055 0.0566 -0.0071 0.0039 0.0017 0.0695 -0.0105 0.0051 0.0020 -0.0138 -0.0246 -0.0055 0.0003 148. (0.00143) RY ( 7)Mo 1 s( 0.20%)p99.99( 68.16%)d32.26( 6.31%) f94.24( 18.44%)g35.18( 6.89%) 0.0000 -0.0007 -0.0139 0.0399 0.0131 -0.0003 0.0000 0.0000 0.0482 -0.0021 -0.0140 -0.0058 0.0000 0.7990 -0.1033 -0.0874 -0.0032 0.0000 -0.1468 -0.0201 0.0206 0.0017 -0.0475 -0.1182 0.1158 -0.0275 0.0007 0.0043 0.0256 -0.0045 0.0076 -0.1387 0.1014 0.0286 -0.0007 -0.0299 0.0056 -0.0028 0.0059 0.0217 -0.0017 0.0136 -0.0028 0.0443 0.0061 -0.0328 0.0143 -0.0017 -0.0038 0.3131 -0.0003 0.0109 0.0203 -0.0015 0.1564 -0.0958 0.0149 -0.0005 -0.0208 0.0045 0.1841 -0.1177 0.0230 -0.0052 -0.0068 -0.0160 -0.0030 0.0713 -0.0284 0.0114 -0.0011 -0.2459 0.0086 -0.0135 -0.0037 -0.0090 -0.0057 -0.0026 -0.0025 -0.0317 -0.0253 149. (0.00135) RY ( 8)Mo 1 s( 5.86%)p11.61( 68.02%)d 2.39( 13.98%) f 1.69( 9.92%)g 0.38( 2.22%) 0.0000 -0.0145 -0.1242 0.1979 0.0573 0.0227 -0.0006 0.0000 0.3084 -0.0470 -0.2310 -0.0324 0.0000 -0.1289 0.0264 -0.0050 0.0013 0.0000 -0.6921 -0.1472 0.1018 -0.0093 0.0053 -0.0099 -0.0273 0.0066 -0.0147 0.2896 0.0619 0.0053 -0.0025 0.0485 -0.0124 -0.0009 -0.0103 -0.1252 0.0531 -0.0015 0.0309 0.1639 -0.0419 0.0156 0.1462 0.0775 0.0058 -0.0946 0.1385 -0.0129 -0.0156 -0.0492 -0.0038 0.1664 0.0822 -0.0015 -0.0397 0.0137 -0.0036 -0.0557 0.0065 -0.0066 -0.0341 0.0146 -0.0021 0.0475 -0.0101 -0.0071 -0.0074 -0.0083 0.0065 0.0351 0.0071 0.0469 0.0023 -0.0852 -0.0058 0.0035 0.0020 -0.0928 0.0052 0.0143 0.0012 150. (0.00101) RY ( 9)Mo 1 s( 7.45%)p 1.96( 14.58%)d 0.86( 6.42%) f 8.01( 59.66%)g 1.60( 11.90%) 0.0000 0.0050 0.0058 0.2150 0.1679 0.0046 -0.0014 0.0000 -0.0365 0.0542 -0.0762 0.0246 0.0000 0.0237 -0.0061 -0.0054 -0.0029 0.0000 0.1856 -0.3143 -0.0319 -0.0148 -0.0015 -0.0063 0.0200 -0.0034 -0.0145 -0.0691 0.0962 0.0105 0.0007 0.0020 -0.0088 0.0063 -0.0018 0.0180 0.0779 -0.0425 -0.0263 -0.1185 -0.1371 -0.0866 0.5061 -0.3212 0.0000 0.4178 0.0176 0.0198 -0.0299 0.0307 0.0014 0.2099 0.0578 0.0046 -0.0143 -0.0017 0.0034 -0.0585 -0.0935 0.0017 0.0032 -0.0189 -0.0001 0.2173 0.0560 0.0319 -0.0795 -0.0053 -0.0036 0.0902 -0.0149 -0.0131 0.0044 -0.1466 -0.0233 -0.0098 -0.0015 0.1740 -0.0122 -0.0095 0.0002 151. (0.00099) RY (10)Mo 1 s( 13.13%)p 3.56( 46.72%)d 0.44( 5.72%) f 2.10( 27.54%)g 0.53( 6.90%) 0.0000 -0.0008 0.3226 0.1510 0.0643 -0.0140 -0.0021 0.0000 -0.3163 0.0576 0.2488 -0.0162 0.0000 -0.0067 0.0000 0.0188 0.0009 0.0000 -0.5133 0.1906 -0.0365 -0.0098 -0.0009 -0.0167 -0.0119 0.0018 0.0054 -0.0826 -0.1683 -0.0154 -0.0009 -0.0061 -0.0223 0.0066 0.0141 -0.0172 0.0242 -0.0398 -0.0092 -0.0105 0.1338 -0.0029 0.1200 -0.2349 0.0079 0.0886 -0.3760 -0.0106 0.0159 -0.0151 -0.0032 -0.1685 -0.0567 0.0011 -0.0244 0.0382 -0.0039 0.0367 -0.1398 0.0179 -0.0173 0.0262 -0.0030 -0.1319 0.0049 0.0011 0.0315 0.0104 0.0074 0.0569 -0.0326 0.0206 -0.0019 0.0643 0.0097 -0.0089 0.0029 0.2026 -0.0178 0.0042 -0.0002 152. (0.00056) RY (11)Mo 1 s( 0.89%)p11.73( 10.47%)d22.00( 19.63%) f68.45( 61.11%)g 8.85( 7.90%) 0.0000 -0.0160 0.0777 -0.0162 0.0392 0.0290 -0.0003 0.0000 -0.0850 -0.1265 -0.0924 -0.0450 0.0000 -0.1606 0.1602 0.0325 -0.0433 0.0000 -0.0709 0.0025 -0.1062 -0.0128 0.0207 0.0608 0.2075 -0.0153 0.0075 -0.0839 -0.0265 0.0005 0.0021 0.3046 0.1645 0.0740 0.0017 0.1000 -0.0172 0.0578 -0.0036 -0.0278 -0.0304 -0.0209 -0.0146 -0.0963 -0.0075 0.0216 -0.0207 -0.0036 -0.1700 0.3698 0.0007 -0.0149 0.0050 0.0037 -0.4086 -0.0995 -0.0202 0.0125 0.1804 -0.0241 0.4064 -0.2392 0.0411 0.0734 -0.0013 0.0336 0.0236 0.0071 -0.0480 -0.0221 -0.0048 0.0005 0.0132 0.1065 0.0124 0.0066 0.0008 -0.2370 0.0126 0.0313 -0.0031 153. (0.00053) RY (12)Mo 1 s( 1.63%)p15.26( 24.93%)d 8.67( 14.17%) f21.33( 34.86%)g14.93( 24.40%) 0.0000 -0.0248 0.0435 0.0703 0.0628 0.0702 0.0033 0.0000 -0.0995 -0.2879 -0.2984 -0.0733 0.0000 0.1123 -0.0814 0.0012 0.0325 0.0000 -0.0988 -0.0462 -0.1700 -0.0313 -0.0106 -0.0265 -0.1156 0.0130 0.0057 -0.1866 -0.1175 0.0126 -0.0002 -0.1637 -0.0700 -0.0341 -0.0011 0.1594 -0.0166 0.1028 0.0012 -0.0816 -0.0453 -0.0271 -0.0383 -0.1974 -0.0010 0.0905 -0.1079 -0.0011 0.0899 -0.1493 -0.0070 0.0018 -0.0524 0.0126 0.1594 0.0471 0.0069 0.1548 0.3743 -0.0375 -0.2026 0.1423 -0.0235 0.1370 -0.0026 0.0439 0.0513 -0.0028 0.0223 -0.0350 -0.0035 -0.0006 -0.0100 0.1459 0.0261 -0.0022 0.0030 -0.4428 0.0229 -0.0170 0.0042 154. (0.00046) RY (13)Mo 1 s( 47.58%)p 0.27( 12.71%)d 0.21( 10.06%) f 0.57( 27.23%)g 0.05( 2.42%) 0.0000 0.0251 0.2246 0.6425 0.1015 0.0408 -0.0021 0.0000 -0.1049 -0.1280 -0.0662 -0.1004 0.0000 -0.0133 0.0001 0.0133 -0.0009 0.0000 0.2235 -0.0774 -0.1699 0.0111 0.0017 0.0106 0.0061 0.0022 0.0004 -0.0335 -0.1267 -0.0144 -0.0014 0.0048 -0.0075 -0.0109 -0.0027 -0.1928 0.1944 0.0026 0.0091 0.0797 -0.0015 0.0379 -0.1652 0.2601 0.0021 -0.1276 -0.0211 -0.0051 0.0459 -0.0023 0.0010 0.0682 0.0129 0.0122 0.0051 -0.0328 0.0053 -0.3859 0.0403 -0.0313 0.0295 0.0031 -0.0009 -0.1045 -0.0324 -0.0591 0.0794 0.0028 0.0011 0.0139 -0.0036 0.0131 -0.0086 0.0032 0.0229 0.0133 -0.0043 0.0312 0.0104 -0.0092 0.0064 155. (0.00038) RY (14)Mo 1 s( 7.95%)p 2.89( 23.00%)d 2.65( 21.06%) f 5.33( 42.35%)g 0.71( 5.65%) 0.0000 -0.0116 0.2622 -0.1022 0.0098 0.0080 -0.0051 0.0000 -0.2343 0.0636 0.1447 -0.0010 0.0000 -0.1740 -0.3334 0.0133 -0.0054 0.0000 -0.0843 -0.0304 0.0109 0.0178 -0.0050 -0.1348 0.1206 -0.0266 0.0196 0.1500 0.1883 -0.0002 0.0077 -0.2267 -0.1910 0.0036 0.0097 0.0479 0.0387 -0.0119 -0.0154 -0.0363 -0.1582 -0.0141 0.0737 -0.0445 -0.0048 -0.1085 0.3488 0.0081 0.0998 -0.1221 0.0004 -0.2061 0.0011 -0.0128 0.1299 -0.0232 0.0221 -0.2050 0.1661 -0.0263 0.3512 -0.0582 0.0108 0.1232 0.0118 0.0602 -0.0530 0.0330 0.0522 0.0058 0.0166 -0.0218 -0.0017 -0.0203 -0.0218 0.0159 -0.0236 -0.0872 0.0105 -0.1428 -0.0187 156. (0.00036) RY (15)Mo 1 s( 5.71%)p 3.47( 19.84%)d 3.67( 20.97%) f 8.35( 47.71%)g 1.01( 5.76%) 0.0000 -0.0101 0.2296 -0.0592 0.0279 0.0009 -0.0062 0.0000 -0.2019 0.0441 0.1303 -0.0144 0.0000 0.1871 0.3164 -0.0395 0.0122 0.0000 -0.0263 -0.0130 -0.0243 0.0141 0.0013 0.1511 -0.1817 0.0285 0.0182 0.1388 0.1526 0.0196 -0.0086 0.2229 0.2054 -0.0145 0.0087 0.0283 0.0320 -0.0122 -0.0156 -0.0109 -0.1221 -0.0165 0.1007 -0.0528 0.0020 -0.1366 0.3385 0.0000 -0.0110 0.1213 0.0032 -0.2413 0.0314 -0.0160 -0.0244 -0.0363 -0.0122 -0.1818 0.0975 -0.0165 -0.4403 0.1309 -0.0269 0.0927 -0.0006 0.0594 -0.0519 0.0107 -0.0598 -0.0082 0.0097 -0.0046 0.0050 -0.0030 -0.0183 -0.0283 0.0261 -0.0703 0.0062 0.1786 0.0153 157. (0.00024) RY (16)Mo 1 s( 14.46%)p 0.73( 10.55%)d 0.42( 6.08%) f 4.45( 64.41%)g 0.31( 4.50%) 0.0000 0.0024 0.3793 -0.0193 0.0171 0.0032 0.0097 0.0000 -0.2274 0.0046 0.0405 0.0132 0.0000 -0.1523 -0.1271 -0.0283 -0.0349 0.0000 -0.0358 -0.0798 0.0356 0.0408 -0.0011 0.0357 -0.0214 0.0163 -0.0024 0.1027 0.1423 -0.0582 0.0072 0.0894 0.0507 0.0288 -0.0040 0.0776 0.0139 -0.0504 0.0101 0.0179 -0.0353 0.0524 -0.2248 0.1656 -0.0189 0.0946 0.0671 0.0114 -0.1335 0.1671 -0.0021 0.5007 0.1200 0.0110 0.2204 0.0142 0.0118 0.4097 0.0241 0.0262 -0.1357 -0.0692 -0.0041 -0.0543 0.0277 -0.0690 0.0133 0.0196 0.0023 0.0176 0.0069 -0.1556 0.0141 -0.0764 -0.0106 -0.0574 0.0020 0.0134 -0.0273 -0.0044 -0.0305 158. (0.00022) RY (17)Mo 1 s( 4.21%)p 5.18( 21.81%)d 1.28( 5.39%) f13.44( 56.52%)g 2.87( 12.08%) 0.0000 0.0019 0.2032 -0.0243 0.0117 -0.0010 0.0047 0.0000 -0.1143 -0.0040 0.0200 -0.0138 0.0000 0.3178 0.3098 0.0507 0.0618 0.0000 0.0131 -0.0161 0.0124 0.0220 0.0032 -0.0540 0.0229 -0.0202 0.0005 0.0513 0.0973 -0.0295 -0.0151 -0.1441 -0.0971 -0.0652 -0.0028 0.0314 -0.0253 -0.0205 0.0031 -0.0074 0.0040 0.0149 -0.0420 0.0833 -0.0031 -0.0234 0.0882 0.0065 0.2132 -0.3672 0.0080 0.2567 0.0877 -0.0003 -0.4316 -0.0215 -0.0182 0.2212 -0.0334 0.0266 0.2092 0.1122 0.0058 0.0081 0.0065 -0.0351 -0.0097 -0.0517 -0.0236 0.0289 0.0077 0.3063 -0.0281 -0.0329 -0.0087 0.1148 -0.0071 -0.0076 -0.0222 0.0434 0.0621 159. (0.00015) RY (18)Mo 1 s( 10.11%)p 1.13( 11.38%)d 0.50( 5.07%) f 6.64( 67.11%)g 0.63( 6.33%) 0.0000 -0.0063 0.0156 0.3166 0.0215 -0.0081 0.0016 0.0000 -0.0316 -0.0128 -0.2204 0.0216 0.0000 -0.0601 -0.0153 -0.0603 0.0232 0.0000 0.1197 0.1498 -0.1356 0.0197 0.0030 -0.0042 0.0429 -0.0154 0.0123 0.0080 -0.0619 0.1145 0.0010 0.0247 -0.0230 0.0048 0.0067 -0.0157 -0.1629 0.0386 -0.0047 0.0264 0.0188 -0.0306 0.2669 -0.0795 0.0252 -0.3891 0.2421 -0.0160 -0.0703 0.0154 0.0147 -0.1998 0.0321 -0.0215 0.1072 -0.1039 0.0236 0.5211 -0.1895 0.0541 0.0503 0.0009 0.0072 0.0187 -0.0190 0.0150 -0.0294 -0.0395 0.0015 -0.0970 0.0498 -0.0123 0.0002 0.1017 -0.0282 0.1366 -0.0125 0.1268 -0.0390 0.0011 -0.0182 160. (0.00011) RY (19)Mo 1 s( 0.53%)p42.28( 22.24%)d20.73( 10.91%) f93.42( 49.15%)g32.65( 17.17%) 0.0000 -0.0006 0.0011 0.0714 -0.0114 0.0051 0.0020 0.0000 -0.0146 0.0210 -0.0423 -0.0061 0.0000 0.0235 0.2585 0.2166 -0.3207 0.0000 0.0169 0.0445 -0.0232 -0.0030 -0.0176 -0.1464 -0.0600 0.0774 0.0025 -0.0001 0.0260 -0.0094 0.0065 -0.1778 -0.2060 0.0212 0.0008 -0.0072 -0.0348 -0.0038 -0.0025 -0.0072 -0.0325 -0.0048 -0.0019 -0.0329 -0.0045 -0.0581 0.0573 0.0023 -0.0455 -0.1072 0.0069 -0.0390 -0.0175 -0.0005 -0.0418 0.3733 -0.0338 0.0218 -0.0202 0.0085 -0.1004 -0.5580 0.0597 0.0237 0.0066 -0.0241 -0.0027 0.0117 0.0912 -0.0285 0.0167 -0.1819 0.0215 0.0208 0.0018 -0.2858 -0.0462 -0.0087 -0.0031 0.2056 -0.0288 161. (0.00010) RY (20)Mo 1 s( 2.22%)p11.19( 24.86%)d 9.28( 20.63%) f13.90( 30.88%)g 9.64( 21.42%) 162. (0.00009) RY (21)Mo 1 s( 0.85%)p16.16( 13.81%)d 6.05( 5.17%) f46.98( 40.14%)g46.85( 40.03%) 163. (0.00007) RY (22)Mo 1 s( 0.63%)p16.47( 10.35%)d13.55( 8.51%) f90.58( 56.93%)g37.51( 23.58%) 164. (0.00007) RY (23)Mo 1 s( 8.21%)p 3.37( 27.69%)d 0.73( 5.98%) f 2.17( 17.80%)g 4.91( 40.31%) 165. (0.00004) RY (24)Mo 1 s( 2.64%)p12.64( 33.35%)d 6.47( 17.07%) f 9.05( 23.88%)g 8.74( 23.06%) 166. (0.00004) RY (25)Mo 1 s( 12.61%)p 2.14( 26.92%)d 1.59( 19.98%) f 2.07( 26.16%)g 1.14( 14.32%) 167. (0.00003) RY (26)Mo 1 s( 1.96%)p 8.25( 16.15%)d 6.03( 11.81%) f13.81( 27.04%)g21.99( 43.04%) 168. (0.00003) RY (27)Mo 1 s( 1.19%)p11.26( 13.39%)d33.74( 40.11%) f22.89( 27.21%)g15.22( 18.09%) 169. (0.00003) RY (28)Mo 1 s( 3.56%)p 3.31( 11.79%)d10.47( 37.27%) f 7.40( 26.32%)g 5.92( 21.07%) 170. (0.00002) RY (29)Mo 1 s( 3.21%)p 0.92( 2.96%)d10.75( 34.55%) f10.72( 34.45%)g 7.73( 24.83%) 171. (0.00002) RY (30)Mo 1 s( 12.93%)p 2.52( 32.57%)d 0.53( 6.86%) f 1.98( 25.56%)g 1.71( 22.08%) 172. (0.00002) RY (31)Mo 1 s( 2.57%)p 6.76( 17.35%)d 3.09( 7.92%) f12.59( 32.29%)g15.54( 39.87%) 173. (0.00001) RY (32)Mo 1 s( 7.67%)p 2.74( 21.00%)d 2.85( 21.88%) f 4.71( 36.14%)g 1.73( 13.30%) 174. (0.00001) RY (33)Mo 1 s( 1.35%)p11.80( 15.95%)d 6.09( 8.24%) f26.54( 35.90%)g28.51( 38.55%) 175. (0.00001) RY (34)Mo 1 s( 0.91%)p40.98( 37.12%)d14.10( 12.77%) f29.63( 26.84%)g24.68( 22.35%) 176. (0.00001) RY (35)Mo 1 s( 10.67%)p 1.47( 15.69%)d 3.05( 32.59%) f 2.56( 27.34%)g 1.28( 13.71%) 177. (0.00001) RY (36)Mo 1 s( 11.31%)p 1.08( 12.20%)d 2.67( 30.23%) f 1.77( 20.04%)g 2.32( 26.22%) 178. (0.00001) RY (37)Mo 1 s( 4.22%)p 2.89( 12.19%)d 1.71( 7.23%) f12.76( 53.88%)g 5.32( 22.48%) 179. (0.00001) RY (38)Mo 1 s( 3.14%)p 3.84( 12.05%)d 9.47( 29.74%) f12.11( 38.01%)g 5.43( 17.06%) 180. (0.00000) RY (39)Mo 1 s( 9.33%)p 0.57( 5.30%)d 0.13( 1.22%) f 4.80( 44.73%)g 4.23( 39.42%) 181. (0.00000) RY (40)Mo 1 s( 7.01%)p 1.82( 12.74%)d 0.91( 6.35%) f 3.06( 21.47%)g 7.48( 52.44%) 182. (0.00000) RY (41)Mo 1 s( 19.04%)p 0.15( 2.94%)d 0.21( 4.02%) f 1.11( 21.16%)g 2.77( 52.83%) 183. (0.00000) RY (42)Mo 1 s( 0.68%)p 2.61( 1.77%)d 5.09( 3.45%) f67.40( 45.63%)g71.62( 48.48%) 184. (0.00000) RY (43)Mo 1 s( 2.80%)p 1.25( 3.51%)d 8.35( 23.37%) f11.77( 32.95%)g13.34( 37.36%) 185. (0.00000) RY (44)Mo 1 s( 3.16%)p 0.62( 1.94%)d 2.35( 7.44%) f17.86( 56.39%)g 9.84( 31.07%) 186. (0.00000) RY (45)Mo 1 s( 9.75%)p 0.69( 6.70%)d 0.89( 8.68%) f 4.14( 40.30%)g 3.55( 34.57%) 187. (0.00000) RY (46)Mo 1 s( 7.82%)p 2.21( 17.28%)d 1.82( 14.21%) f 4.97( 38.83%)g 2.80( 21.87%) 188. (0.00000) RY (47)Mo 1 s( 6.40%)p 2.09( 13.38%)d 5.79( 37.06%) f 3.96( 25.35%)g 2.78( 17.81%) 189. (0.00000) RY (48)Mo 1 s( 11.13%)p 0.85( 9.51%)d 1.11( 12.32%) f 2.83( 31.51%)g 3.19( 35.53%) 190. (0.00000) RY (49)Mo 1 s( 3.34%)p 3.00( 10.03%)d 5.59( 18.67%) f10.76( 35.92%)g 9.59( 32.04%) 191. (0.00000) RY (50)Mo 1 s( 11.23%)p 0.27( 2.99%)d 1.29( 14.46%) f 2.88( 32.36%)g 3.47( 38.96%) 192. (0.00000) RY (51)Mo 1 s( 15.51%)p 0.99( 15.28%)d 2.17( 33.68%) f 0.75( 11.68%)g 1.54( 23.86%) 193. (0.00000) RY (52)Mo 1 s( 6.87%)p 3.00( 20.60%)d 2.44( 16.78%) f 3.34( 22.99%)g 4.77( 32.76%) 194. (0.00000) RY (53)Mo 1 s( 10.67%)p 1.66( 17.69%)d 2.65( 28.24%) f 0.90( 9.58%)g 3.17( 33.82%) 195. (0.00000) RY (54)Mo 1 s( 6.10%)p 5.29( 32.31%)d 2.84( 17.35%) f 1.92( 11.71%)g 5.33( 32.54%) 196. (0.00000) RY (55)Mo 1 s( 0.55%)p15.74( 8.63%)d19.24( 10.56%) f62.63( 34.37%)g83.64( 45.89%) 197. (0.00000) RY (56)Mo 1 s( 8.00%)p 4.84( 38.71%)d 1.04( 8.36%) f 1.64( 13.15%)g 3.97( 31.78%) 198. (0.00000) RY (57)Mo 1 s( 3.41%)p 8.37( 28.53%)d 5.97( 20.35%) f 7.85( 26.76%)g 6.14( 20.95%) 199. (0.00000) RY (58)Mo 1 s( 1.69%)p 7.53( 12.73%)d20.63( 34.86%) f10.12( 17.10%)g19.89( 33.62%) 200. (0.00000) RY (59)Mo 1 s( 2.96%)p 2.26( 6.68%)d 7.41( 21.95%) f10.26( 30.39%)g12.83( 38.01%) 201. (0.00000) RY (60)Mo 1 s( 14.32%)p 1.21( 17.36%)d 0.96( 13.73%) f 2.05( 29.31%)g 1.77( 25.28%) 202. (0.00000) RY (61)Mo 1 s( 4.55%)p 1.28( 5.82%)d 8.92( 40.54%) f 4.01( 18.22%)g 6.79( 30.87%) 203. (0.00000) RY (62)Mo 1 s( 5.37%)p 2.30( 12.33%)d 7.07( 38.00%) f 3.00( 16.11%)g 5.25( 28.19%) 204. (0.00000) RY (63)Mo 1 s( 23.64%)p 0.56( 13.20%)d 0.90( 21.38%) f 0.45( 10.66%)g 1.32( 31.12%) 205. (0.00000) RY (64)Mo 1 s( 2.03%)p 6.63( 13.48%)d19.77( 40.21%) f 6.51( 13.25%)g15.26( 31.04%) 206. (0.00000) RY (65)Mo 1 s( 1.46%)p 2.66( 3.89%)d24.94( 36.50%) f17.53( 25.67%)g22.18( 32.47%) 207. (0.00001) RY (66)Mo 1 s( 4.16%)p10.55( 43.87%)d 4.93( 20.51%) f 6.29( 26.18%)g 1.27( 5.28%) 208. (0.00001) RY (67)Mo 1 s( 10.90%)p 1.68( 18.32%)d 1.23( 13.35%) f 3.20( 34.83%)g 2.07( 22.60%) 209. (0.00000) RY (68)Mo 1 s( 14.27%)p 0.04( 0.61%)d 0.12( 1.69%) f 5.10( 72.83%)g 0.74( 10.60%) 210. (0.00000) RY (69)Mo 1 s( 17.75%)p 0.02( 0.44%)d 0.13( 2.23%) f 0.48( 8.47%)g 4.01( 71.11%) 211. (0.00000) RY (70)Mo 1 s( 3.30%)p 0.85( 2.80%)d 1.04( 3.42%) f 3.67( 12.11%)g23.74( 78.37%) 212. (0.00000) RY (71)Mo 1 s( 0.57%)p 1.09( 0.62%)d 2.53( 1.43%) f13.11( 7.44%)g99.99( 89.94%) 213. (0.00935) RY ( 1) S 2 s( 17.97%)p 1.69( 30.42%)d 2.84( 51.00%) f 0.03( 0.50%)g 0.01( 0.11%) 0.0000 0.0000 -0.0087 0.4234 0.0185 -0.0012 0.0005 0.0000 0.0000 0.0000 0.0746 0.1780 0.0316 -0.0035 0.0003 0.0000 -0.0234 -0.5137 -0.0024 0.0144 -0.0001 0.0000 -0.0095 0.0308 -0.0149 0.0014 0.0000 0.2593 0.0302 0.0067 -0.0016 -0.1892 -0.0594 -0.0004 -0.0002 0.0092 0.0004 -0.0019 0.0005 0.5829 0.1257 0.0010 -0.0003 -0.2119 0.0419 -0.0144 0.0012 0.0041 -0.0056 -0.0042 0.0046 -0.0103 0.0072 0.0166 -0.0046 -0.0142 -0.0109 -0.0248 -0.0192 0.0278 0.0487 0.0051 0.0158 0.0018 -0.0160 -0.0044 -0.0100 -0.0118 0.0004 0.0189 214. (0.00255) RY ( 2) S 2 s( 0.16%)p18.98( 3.04%)d99.99( 94.81%) f10.80( 1.73%)g 1.66( 0.27%) 0.0000 0.0000 -0.0059 0.0377 -0.0118 -0.0025 0.0012 -0.0001 0.0000 0.0000 -0.0359 -0.1092 0.0021 0.0009 -0.0005 0.0000 -0.0080 0.1242 0.0254 -0.0144 0.0003 0.0000 0.0051 -0.0159 0.0124 -0.0190 0.0004 0.5508 -0.0350 0.0052 -0.0038 0.7259 0.0630 -0.0083 -0.0022 -0.1444 0.0271 -0.0038 0.0006 0.0321 -0.0140 -0.0129 -0.0015 -0.2869 -0.0841 0.0077 0.0017 0.0212 0.0259 0.0295 0.0424 0.0025 -0.0119 -0.0316 -0.0418 0.0314 0.0476 -0.0360 -0.0435 -0.0462 -0.0448 0.0273 -0.0205 0.0070 -0.0227 -0.0073 0.0149 -0.0159 0.0130 0.0153 215. (0.00148) RY ( 3) S 2 s( 28.75%)p 1.49( 42.71%)d 0.93( 26.63%) f 0.06( 1.81%)g 0.00( 0.10%) 0.0000 0.0000 -0.0122 0.5361 0.0044 -0.0028 -0.0009 0.0003 0.0000 0.0000 0.0710 -0.4667 -0.0058 0.0148 -0.0005 0.0000 0.0110 0.2489 0.0289 0.0068 0.0002 0.0000 -0.0141 -0.3752 -0.0043 -0.0020 0.0005 -0.4069 -0.1647 0.0367 -0.0009 0.1034 0.0296 -0.0230 -0.0006 -0.0051 0.0298 -0.0165 0.0017 0.1453 0.1417 -0.0059 0.0004 -0.0938 -0.0947 0.0002 0.0002 -0.0078 0.0207 -0.0214 0.0484 0.0097 -0.0192 -0.0130 -0.0187 0.0092 -0.0332 0.0559 -0.0115 0.0033 0.0968 0.0080 0.0022 -0.0089 -0.0127 0.0124 -0.0021 0.0101 0.0035 -0.0199 216. (0.00117) RY ( 4) S 2 s( 32.93%)p 1.35( 44.31%)d 0.66( 21.77%) f 0.03( 0.95%)g 0.00( 0.04%) 0.0000 0.0000 0.0035 0.5729 0.0327 -0.0038 -0.0032 -0.0001 -0.0002 0.0000 -0.0112 0.3423 0.1748 0.0075 0.0003 0.0000 0.0069 0.4636 0.2030 0.0266 -0.0001 0.0000 0.0117 0.1855 -0.0612 -0.0003 -0.0002 0.2420 0.1187 0.0220 -0.0040 -0.2242 0.0501 -0.0077 0.0018 -0.0538 -0.0005 -0.0043 0.0015 -0.2569 -0.1231 -0.0085 0.0026 0.0651 -0.0560 -0.0121 0.0007 0.0380 -0.0014 -0.0122 -0.0403 -0.0046 -0.0212 0.0058 0.0279 -0.0368 -0.0059 0.0098 -0.0419 -0.0367 -0.0215 0.0000 0.0086 0.0080 0.0102 -0.0084 -0.0022 0.0023 -0.0077 -0.0017 217. (0.00071) RY ( 5) S 2 s( 0.58%)p83.09( 48.54%)d83.61( 48.84%) f 3.45( 2.01%)g 0.05( 0.03%) 0.0000 0.0000 -0.0031 0.0710 -0.0246 0.0138 0.0003 -0.0003 -0.0003 0.0000 0.0462 0.0069 -0.0809 -0.0094 -0.0017 0.0000 -0.0094 0.0891 0.0128 0.0021 -0.0007 0.0000 -0.0019 0.6685 0.1458 0.0117 -0.0008 -0.4054 0.1947 -0.0185 -0.0034 0.2272 0.0177 0.0204 0.0010 0.2548 0.1035 0.0180 -0.0012 0.0928 -0.0292 0.0030 -0.0023 -0.3678 0.1118 -0.0094 0.0086 0.0582 -0.0350 0.0258 -0.0250 -0.0501 -0.0279 0.0437 -0.0321 -0.0513 0.0409 0.0375 -0.0041 0.0390 0.0277 0.0017 0.0033 0.0092 0.0050 -0.0034 0.0025 0.0087 0.0073 0.0004 218. (0.00043) RY ( 6) S 2 s( 0.96%)p38.02( 36.55%)d62.62( 60.19%) f 2.10( 2.02%)g 0.28( 0.27%) 0.0000 0.0000 0.0182 0.0704 0.0657 -0.0038 0.0002 -0.0004 -0.0001 0.0000 -0.0080 0.5014 -0.0239 0.0083 0.0009 0.0000 0.0198 -0.1056 0.0430 0.0108 0.0010 0.0000 0.0175 -0.3058 0.0721 -0.0288 0.0001 -0.3896 0.4230 -0.0390 0.0149 0.3557 -0.0615 -0.0027 0.0006 -0.3413 0.0284 -0.0164 0.0021 0.0466 -0.0912 0.0098 -0.0127 0.0959 -0.0407 -0.0064 -0.0008 -0.0390 0.0492 0.0610 0.0060 0.0036 0.0165 -0.0268 -0.0008 0.0424 -0.0103 -0.0663 0.0203 0.0604 -0.0341 -0.0061 -0.0345 -0.0006 0.0084 -0.0041 0.0121 -0.0252 -0.0147 0.0204 219. (0.00024) RY ( 7) S 2 s( 0.85%)p26.22( 22.22%)d81.28( 68.89%) f 9.43( 7.99%)g 0.06( 0.05%) 0.0000 0.0000 0.0056 -0.0608 0.0636 0.0265 -0.0015 0.0008 0.0003 0.0000 -0.0123 0.1769 -0.1797 -0.0212 0.0007 0.0000 0.0207 0.1766 -0.1323 0.0097 -0.0005 0.0000 0.0074 0.2904 0.1557 0.0107 -0.0016 -0.0269 -0.3403 0.0047 0.0053 0.0316 -0.0477 -0.0128 -0.0067 -0.3208 0.3018 -0.0050 0.0029 0.2701 0.2526 0.0317 0.0042 0.3164 -0.3680 0.0335 -0.0179 0.0712 -0.0230 -0.1464 0.0515 0.0728 -0.0019 -0.0967 0.0380 -0.0176 -0.0033 0.1483 0.0016 -0.0135 0.1080 0.0036 0.0085 -0.0044 -0.0077 -0.0039 -0.0148 -0.0054 -0.0005 0.0088 220. (0.00019) RY ( 8) S 2 s( 4.01%)p 5.57( 22.34%)d15.80( 63.35%) f 2.42( 9.71%)g 0.15( 0.58%) 0.0000 0.0000 -0.0122 -0.1104 0.1605 0.0441 0.0070 -0.0002 0.0004 0.0000 0.0045 -0.1478 -0.2227 -0.0605 0.0010 0.0000 -0.0118 0.2776 -0.1914 0.0344 -0.0008 0.0000 0.0098 -0.0676 0.1685 0.0140 0.0015 0.0967 0.2200 -0.0758 -0.0005 -0.2968 -0.3508 0.0019 -0.0009 -0.4063 -0.0742 0.0111 0.0016 0.0423 0.0096 0.0401 0.0046 -0.3949 0.1585 -0.0596 0.0039 0.0406 -0.0300 -0.0765 -0.0115 -0.1195 0.0187 -0.1327 0.1250 -0.0147 0.0009 0.0413 -0.0924 0.1499 -0.0883 -0.0240 0.0176 0.0131 0.0321 -0.0294 -0.0231 -0.0195 -0.0094 0.0433 221. (0.00017) RY ( 9) S 2 s( 0.43%)p67.42( 29.30%)d99.99( 55.52%) f33.17( 14.41%)g 0.77( 0.33%) 0.0000 0.0000 0.0083 -0.0064 0.0595 0.0263 -0.0019 0.0001 0.0000 0.0000 -0.0373 0.3978 0.0993 -0.0153 0.0011 0.0000 -0.0134 0.0390 -0.2361 0.0081 -0.0015 0.0000 -0.0017 -0.2462 0.0546 0.0473 -0.0009 -0.0129 -0.1461 -0.0177 -0.0049 0.0948 -0.1752 0.0125 -0.0110 0.4057 -0.0113 0.0324 -0.0042 -0.2518 0.4506 0.0170 0.0256 -0.2410 0.0439 -0.0103 0.0041 0.1264 -0.0602 -0.2955 0.0681 -0.0480 -0.0391 -0.0915 -0.0031 -0.0277 0.0178 0.0826 -0.0635 0.0142 0.0907 -0.0053 0.0506 0.0050 -0.0132 -0.0060 0.0022 -0.0132 -0.0156 0.0101 222. (0.00009) RY (10) S 2 s( 0.66%)p33.35( 21.99%)d99.99( 67.10%) f15.06( 9.93%)g 0.50( 0.33%) 223. (0.00007) RY (11) S 2 s( 4.83%)p12.55( 60.56%)d 5.40( 26.04%) f 1.62( 7.80%)g 0.16( 0.78%) 224. (0.00006) RY (12) S 2 s( 7.00%)p 4.61( 32.26%)d 7.70( 53.93%) f 0.92( 6.47%)g 0.05( 0.33%) 225. (0.00005) RY (13) S 2 s( 1.12%)p12.63( 14.18%)d39.52( 44.38%) f35.83( 40.23%)g 0.08( 0.08%) 226. (0.00003) RY (14) S 2 s( 2.59%)p12.80( 33.10%)d 6.05( 15.65%) f18.33( 47.40%)g 0.49( 1.26%) 227. (0.00003) RY (15) S 2 s( 3.00%)p 3.03( 9.10%)d13.86( 41.58%) f15.35( 46.03%)g 0.10( 0.30%) 228. (0.00002) RY (16) S 2 s( 6.27%)p 2.77( 17.39%)d 6.15( 38.56%) f 5.63( 35.33%)g 0.39( 2.45%) 229. (0.00001) RY (17) S 2 s( 4.24%)p 1.03( 4.37%)d 2.59( 10.96%) f18.30( 77.57%)g 0.67( 2.86%) 230. (0.00001) RY (18) S 2 s( 13.76%)p 1.74( 23.89%)d 2.06( 28.38%) f 2.28( 31.31%)g 0.19( 2.66%) 231. (0.00001) RY (19) S 2 s( 9.68%)p 0.99( 9.55%)d 2.22( 21.49%) f 5.91( 57.20%)g 0.21( 2.08%) 232. (0.00001) RY (20) S 2 s( 18.33%)p 0.24( 4.43%)d 2.13( 39.01%) f 2.00( 36.75%)g 0.08( 1.48%) 233. (0.00001) RY (21) S 2 s( 1.82%)p11.83( 21.52%)d 9.41( 17.12%) f29.43( 53.54%)g 3.30( 6.00%) 234. (0.00000) RY (22) S 2 s( 1.83%)p 6.40( 11.70%)d 8.26( 15.09%) f 9.65( 17.64%)g29.39( 53.74%) 235. (0.00000) RY (23) S 2 s( 1.30%)p 4.93( 6.42%)d33.54( 43.66%) f18.56( 24.16%)g18.80( 24.47%) 236. (0.00000) RY (24) S 2 s( 15.78%)p 0.35( 5.52%)d 0.82( 13.00%) f 2.41( 38.02%)g 1.75( 27.67%) 237. (0.00000) RY (25) S 2 s( 3.87%)p 1.81( 7.00%)d 7.55( 29.22%) f 4.28( 16.56%)g11.20( 43.36%) 238. (0.00000) RY (26) S 2 s( 7.76%)p 3.85( 29.89%)d 2.65( 20.57%) f 1.61( 12.46%)g 3.78( 29.33%) 239. (0.00000) RY (27) S 2 s( 3.63%)p 2.26( 8.22%)d 6.14( 22.31%) f 9.22( 33.51%)g 8.90( 32.33%) 240. (0.00000) RY (28) S 2 s( 10.34%)p 1.43( 14.76%)d 2.21( 22.86%) f 2.10( 21.68%)g 2.93( 30.36%) 241. (0.00000) RY (29) S 2 s( 1.08%)p22.44( 24.29%)d20.36( 22.04%) f23.42( 25.35%)g25.16( 27.23%) 242. (0.00000) RY (30) S 2 s( 0.92%)p14.07( 12.88%)d49.25( 45.10%) f31.99( 29.29%)g12.90( 11.81%) 243. (0.00000) RY (31) S 2 s( 1.89%)p15.59( 29.48%)d 7.53( 14.24%) f24.93( 47.14%)g 3.84( 7.26%) 244. (0.00000) RY (32) S 2 s( 0.95%)p 9.22( 8.72%)d45.11( 42.69%) f25.85( 24.47%)g24.49( 23.18%) 245. (0.00000) RY (33) S 2 s( 6.80%)p 2.42( 16.47%)d 8.14( 55.37%) f 2.52( 17.15%)g 0.62( 4.21%) 246. (0.00000) RY (34) S 2 s( 2.53%)p 7.88( 19.95%)d22.52( 57.03%) f 5.57( 14.10%)g 2.52( 6.38%) 247. (0.00000) RY (35) S 2 s( 0.31%)p53.90( 16.85%)d99.99( 36.35%) f99.99( 38.46%)g25.65( 8.02%) 248. (0.00000) RY (36) S 2 s( 7.55%)p 2.73( 20.63%)d 7.59( 57.27%) f 1.76( 13.26%)g 0.17( 1.30%) 249. (0.00000) RY (37) S 2 s( 3.08%)p 3.00( 9.25%)d14.25( 43.87%) f12.82( 39.49%)g 1.40( 4.31%) 250. (0.00000) RY (38) S 2 s( 3.15%)p 2.64( 8.30%)d 9.31( 29.31%) f13.46( 42.33%)g 5.37( 16.91%) 251. (0.00000) RY (39) S 2 s( 1.42%)p 7.04( 9.96%)d33.70( 47.69%) f23.92( 33.85%)g 5.01( 7.09%) 252. (0.00000) RY (40) S 2 s( 13.37%)p 1.34( 17.95%)d 2.30( 30.79%) f 2.51( 33.53%)g 0.33( 4.37%) 253. (0.00000) RY (41) S 2 s( 3.87%)p 2.16( 8.36%)d 4.22( 16.34%) f17.47( 67.63%)g 0.98( 3.79%) 254. (0.00000) RY (42) S 2 s( 15.68%)p 0.78( 12.28%)d 0.48( 7.51%) f 3.87( 60.63%)g 0.25( 3.89%) 255. (0.00000) RY (43) S 2 s( 98.74%)p 0.01( 0.95%)d 0.00( 0.19%) f 0.00( 0.08%)g 0.00( 0.03%) 256. (0.00000) RY (44) S 2 s( 97.10%)p 0.02( 2.20%)d 0.01( 0.53%) f 0.00( 0.09%)g 0.00( 0.08%) 257. (0.00000) RY (45) S 2 s( 1.42%)p66.49( 94.74%)d 1.91( 2.73%) f 0.19( 0.27%)g 0.58( 0.83%) 258. (0.00000) RY (46) S 2 s( 11.59%)p 5.16( 59.77%)d 2.09( 24.17%) f 0.19( 2.18%)g 0.20( 2.29%) 259. (0.00000) RY (47) S 2 s( 3.86%)p 6.17( 23.83%)d 7.93( 30.61%) f 2.35( 9.06%)g 8.45( 32.65%) 260. (0.00000) RY (48) S 2 s( 1.16%)p41.43( 48.23%)d16.18( 18.83%) f 3.76( 4.37%)g23.54( 27.40%) 261. (0.00000) RY (49) S 2 s( 48.64%)p 0.37( 17.91%)d 0.51( 24.98%) f 0.02( 0.99%)g 0.15( 7.48%) 262. (0.00000) RY (50) S 2 s( 9.47%)p 3.50( 33.10%)d 2.05( 19.39%) f 0.79( 7.49%)g 3.23( 30.55%) 263. (0.00000) RY (51) S 2 s( 11.98%)p 0.60( 7.19%)d 2.54( 30.39%) f 1.06( 12.68%)g 3.15( 37.76%) 264. (0.00000) RY (52) S 2 s( 1.54%)p 2.01( 3.10%)d26.44( 40.72%) f 6.48( 9.98%)g28.99( 44.66%) 265. (0.00000) RY (53) S 2 s( 0.62%)p14.78( 9.10%)d64.47( 39.72%) f52.36( 32.27%)g29.68( 18.29%) 266. (0.00000) RY (54) S 2 s( 6.77%)p 1.49( 10.06%)d 8.06( 54.55%) f 1.76( 11.89%)g 2.47( 16.74%) 267. (0.00000) RY (55) S 2 s( 1.43%)p 2.76( 3.96%)d21.54( 30.85%) f12.08( 17.31%)g32.42( 46.44%) 268. (0.00000) RY (56) S 2 s( 6.43%)p 0.63( 4.06%)d 3.20( 20.56%) f 4.94( 31.77%)g 5.78( 37.18%) 269. (0.00000) RY (57) S 2 s( 11.01%)p 0.74( 8.13%)d 2.13( 23.47%) f 3.15( 34.64%)g 2.07( 22.75%) 270. (0.00000) RY (58) S 2 s( 0.56%)p15.68( 8.71%)d28.00( 15.55%) f15.23( 8.46%)g99.99( 66.72%) 271. (0.00000) RY (59) S 2 s( 2.59%)p 9.37( 24.24%)d10.09( 26.13%) f13.09( 33.88%)g 5.08( 13.16%) 272. (0.00000) RY (60) S 2 s( 16.18%)p 0.15( 2.38%)d 1.30( 21.01%) f 1.25( 20.20%)g 2.49( 40.23%) 273. (0.00000) RY (61) S 2 s( 1.54%)p 6.15( 9.49%)d 4.47( 6.90%) f13.44( 20.73%)g39.77( 61.34%) 274. (0.00951) RY ( 1) S 3 s( 20.97%)p 1.40( 29.37%)d 2.34( 49.02%) f 0.03( 0.53%)g 0.01( 0.11%) 0.0000 0.0000 -0.0087 0.4575 0.0188 -0.0002 0.0002 0.0000 0.0000 0.0000 0.0772 0.1776 0.0416 -0.0042 0.0001 0.0000 0.0226 0.5009 0.0025 -0.0141 0.0001 0.0000 -0.0058 0.0503 -0.0170 0.0011 0.0000 -0.2430 -0.0261 -0.0074 0.0022 -0.1766 -0.0614 -0.0006 0.0000 -0.0187 -0.0161 0.0041 -0.0008 0.5712 0.1318 0.0019 -0.0002 -0.2222 0.0394 -0.0152 0.0016 0.0032 -0.0050 -0.0016 0.0055 0.0108 -0.0056 0.0162 -0.0088 0.0176 0.0103 -0.0262 -0.0190 -0.0307 -0.0479 0.0057 0.0145 -0.0010 -0.0159 0.0048 -0.0102 0.0124 0.0013 -0.0180 275. (0.00249) RY ( 2) S 3 s( 0.01%)p99.99( 2.66%)d99.99( 95.31%) f99.99( 1.74%)g18.81( 0.28%) 0.0000 0.0000 0.0061 -0.0027 0.0100 0.0016 -0.0010 0.0001 0.0000 0.0000 0.0337 0.1164 0.0177 0.0004 0.0006 0.0000 -0.0077 0.1008 0.0253 -0.0136 0.0004 0.0000 -0.0037 0.0028 -0.0166 0.0156 -0.0004 0.5606 -0.0267 0.0026 -0.0035 -0.7339 -0.0729 0.0101 0.0019 -0.1208 0.0184 -0.0037 0.0004 -0.0397 0.0157 0.0105 0.0009 0.2675 0.0742 -0.0072 -0.0018 -0.0194 -0.0309 -0.0178 -0.0393 0.0104 -0.0130 0.0356 0.0453 0.0241 0.0492 0.0362 0.0429 -0.0484 -0.0462 -0.0260 0.0234 0.0083 0.0218 -0.0093 -0.0162 -0.0152 -0.0132 0.0157 276. (0.00151) RY ( 3) S 3 s( 31.91%)p 1.34( 42.63%)d 0.74( 23.66%) f 0.05( 1.70%)g 0.00( 0.10%) 0.0000 0.0000 -0.0112 0.5648 0.0053 -0.0029 -0.0010 0.0002 0.0000 0.0000 0.0667 -0.4177 0.0063 0.0158 -0.0003 0.0000 -0.0120 -0.2706 -0.0422 -0.0063 -0.0002 0.0000 -0.0103 -0.4144 0.0008 -0.0003 0.0005 0.3817 0.1589 -0.0361 0.0014 0.1322 0.0343 -0.0237 -0.0008 0.0460 -0.0423 0.0181 -0.0022 0.1014 0.1208 -0.0044 0.0008 -0.0740 -0.1028 0.0019 0.0002 -0.0097 0.0272 -0.0238 0.0456 -0.0070 0.0197 -0.0137 -0.0211 -0.0014 0.0248 0.0593 -0.0138 0.0004 -0.0903 0.0094 -0.0004 0.0079 -0.0118 -0.0129 -0.0007 -0.0074 0.0026 0.0208 277. (0.00114) RY ( 4) S 3 s( 27.33%)p 1.63( 44.61%)d 0.99( 27.02%) f 0.04( 1.01%)g 0.00( 0.04%) 0.0000 0.0000 0.0042 0.5220 0.0267 -0.0051 -0.0029 0.0000 -0.0001 0.0000 -0.0233 0.3705 0.1990 0.0079 0.0005 0.0000 -0.0066 -0.4467 -0.1922 -0.0241 0.0002 0.0000 0.0125 0.1553 -0.0847 -0.0066 -0.0002 -0.3036 -0.1034 -0.0229 0.0034 -0.2157 0.0498 -0.0085 0.0012 0.0437 0.0302 0.0049 -0.0003 -0.3035 -0.1181 -0.0099 0.0028 0.0624 -0.0684 -0.0100 -0.0006 0.0369 -0.0023 -0.0061 -0.0399 -0.0080 0.0211 0.0045 0.0314 0.0378 0.0060 0.0047 -0.0419 0.0344 0.0335 -0.0010 0.0082 -0.0103 0.0077 0.0091 0.0009 0.0003 -0.0090 -0.0016 278. (0.00065) RY ( 5) S 3 s( 1.47%)p33.37( 48.95%)d32.07( 47.04%) f 1.70( 2.49%)g 0.04( 0.05%) 0.0000 0.0000 -0.0036 0.1148 -0.0368 0.0106 -0.0004 -0.0002 -0.0003 0.0000 0.0489 -0.0306 -0.0558 -0.0065 -0.0014 0.0000 0.0115 -0.1352 -0.0224 -0.0041 0.0009 0.0000 -0.0014 0.6705 0.1196 0.0147 -0.0009 0.3921 -0.1583 0.0126 0.0053 0.1984 0.0067 0.0203 0.0012 -0.2771 -0.0950 -0.0174 0.0006 0.0315 -0.0359 -0.0024 -0.0010 -0.3905 0.1027 -0.0101 0.0095 0.0693 -0.0376 0.0262 -0.0360 0.0486 0.0412 0.0502 -0.0280 0.0472 -0.0368 0.0522 -0.0063 -0.0411 -0.0367 0.0003 0.0105 -0.0112 0.0052 0.0004 0.0004 -0.0150 0.0051 0.0010 279. (0.00047) RY ( 6) S 3 s( 0.78%)p48.90( 38.17%)d74.88( 58.45%) f 3.08( 2.40%)g 0.25( 0.20%) 0.0000 0.0000 0.0189 0.0599 0.0621 -0.0013 0.0004 -0.0005 -0.0001 0.0000 -0.0082 0.5366 -0.0050 0.0091 0.0006 0.0000 -0.0167 0.1292 -0.0579 -0.0088 -0.0014 0.0000 0.0141 -0.2581 0.0753 -0.0265 0.0004 0.3861 -0.4487 0.0428 -0.0137 0.3850 -0.0751 0.0040 -0.0005 0.2497 -0.0268 0.0135 -0.0006 0.0105 -0.0799 0.0108 -0.0115 0.0737 -0.0530 -0.0064 0.0004 -0.0189 0.0435 0.0799 -0.0001 -0.0075 -0.0122 -0.0184 -0.0107 -0.0330 -0.0058 -0.0863 0.0176 -0.0599 0.0476 -0.0057 -0.0252 -0.0014 0.0132 0.0086 0.0118 0.0181 -0.0108 -0.0214 280. (0.00024) RY ( 7) S 3 s( 0.18%)p99.99( 18.54%)d99.99( 75.38%) f32.94( 5.87%)g 0.21( 0.04%) 0.0000 0.0000 -0.0097 0.0282 -0.0217 -0.0199 0.0049 -0.0008 -0.0002 0.0000 0.0132 -0.2500 0.0758 0.0024 0.0005 0.0000 0.0237 0.1163 -0.0778 0.0009 -0.0006 0.0000 -0.0020 -0.2979 -0.0895 -0.0025 0.0021 -0.0668 -0.3614 0.0247 0.0059 -0.1359 -0.0537 0.0090 0.0065 -0.1065 0.2657 -0.0018 -0.0011 -0.2516 -0.2608 -0.0242 -0.0028 -0.4146 0.4572 -0.0383 0.0174 -0.0485 0.0144 0.0971 -0.0537 0.1010 -0.0155 0.0497 0.0048 -0.0151 0.0059 -0.1223 -0.0214 -0.0298 0.1196 -0.0062 -0.0061 -0.0056 0.0138 -0.0041 0.0075 -0.0002 -0.0026 0.0015 281. (0.00022) RY ( 8) S 3 s( 3.08%)p 8.94( 27.48%)d19.73( 60.66%) f 2.72( 8.37%)g 0.14( 0.42%) 0.0000 0.0000 -0.0088 -0.1116 0.1284 0.0413 0.0043 0.0000 0.0004 0.0000 0.0066 -0.1231 -0.2835 -0.0572 0.0007 0.0000 -0.0019 -0.3336 0.1024 -0.0306 0.0003 0.0000 0.0138 0.0519 0.2242 0.0091 0.0008 -0.0787 -0.1994 0.0658 -0.0020 -0.2590 -0.2584 0.0004 0.0005 0.5555 -0.0799 0.0044 -0.0037 0.2501 -0.0901 0.0361 -0.0011 -0.1845 0.0084 -0.0377 -0.0024 0.0537 -0.0275 -0.0883 -0.0007 0.0916 -0.0248 -0.1264 0.1236 0.0298 0.0076 0.0998 -0.0743 -0.1143 0.0502 -0.0155 0.0162 -0.0086 0.0230 0.0258 -0.0290 0.0088 -0.0045 -0.0384 282. (0.00018) RY ( 9) S 3 s( 1.04%)p23.80( 24.70%)d56.87( 59.02%) f14.33( 14.88%)g 0.35( 0.37%) 0.0000 0.0000 0.0028 -0.0390 0.0889 0.0306 0.0034 0.0000 0.0002 0.0000 -0.0338 0.2962 0.0473 -0.0307 0.0024 0.0000 0.0193 -0.0367 0.3096 -0.0155 0.0010 0.0000 0.0019 -0.2094 0.1092 0.0376 0.0004 -0.0150 0.1421 0.0334 0.0035 -0.0006 -0.2611 0.0179 -0.0109 -0.1697 -0.0315 -0.0266 0.0009 -0.3102 0.4921 0.0233 0.0249 -0.3537 0.0667 -0.0188 0.0043 0.1165 -0.0510 -0.3010 0.0640 0.0727 0.0241 -0.0997 0.0160 0.0336 -0.0210 0.0947 -0.0846 -0.0485 -0.0424 -0.0014 0.0490 -0.0046 -0.0053 0.0030 -0.0004 0.0222 -0.0146 -0.0221 283. (0.00008) RY (10) S 3 s( 1.17%)p31.43( 36.74%)d48.92( 57.18%) f 3.73( 4.36%)g 0.46( 0.54%) 284. (0.00008) RY (11) S 3 s( 6.12%)p 6.63( 40.54%)d 6.09( 37.23%) f 2.52( 15.39%)g 0.12( 0.72%) 285. (0.00006) RY (12) S 3 s( 2.08%)p13.96( 29.04%)d25.01( 52.05%) f 7.98( 16.61%)g 0.10( 0.22%) 286. (0.00005) RY (13) S 3 s( 2.16%)p10.79( 23.26%)d22.00( 47.42%) f12.40( 26.73%)g 0.20( 0.43%) 287. (0.00003) RY (14) S 3 s( 0.34%)p65.32( 22.41%)d99.99( 45.85%) f89.33( 30.65%)g 2.18( 0.75%) 288. (0.00003) RY (15) S 3 s( 4.90%)p 4.38( 21.45%)d 3.17( 15.53%) f11.43( 56.02%)g 0.43( 2.10%) 289. (0.00002) RY (16) S 3 s( 5.24%)p 3.66( 19.19%)d 5.62( 29.47%) f 8.58( 44.97%)g 0.22( 1.13%) 290. (0.00001) RY (17) S 3 s( 6.10%)p 2.42( 14.75%)d 4.14( 25.26%) f 8.60( 52.45%)g 0.24( 1.44%) 291. (0.00001) RY (18) S 3 s( 21.74%)p 0.28( 6.12%)d 0.60( 13.14%) f 2.66( 57.80%)g 0.06( 1.20%) 292. (0.00001) RY (19) S 3 s( 3.09%)p 4.72( 14.58%)d 7.09( 21.87%) f17.91( 55.27%)g 1.68( 5.19%) 293. (0.00001) RY (20) S 3 s( 19.61%)p 0.71( 13.94%)d 1.67( 32.79%) f 1.65( 32.41%)g 0.06( 1.25%) 294. (0.00001) RY (21) S 3 s( 2.88%)p 5.25( 15.10%)d 7.60( 21.89%) f20.04( 57.69%)g 0.85( 2.44%) 295. (0.00000) RY (22) S 3 s( 0.53%)p13.49( 7.13%)d25.82( 13.65%) f99.99( 68.60%)g19.09( 10.09%) 296. (0.00000) RY (23) S 3 s( 4.65%)p 0.48( 2.25%)d 9.01( 41.88%) f 5.72( 26.62%)g 5.29( 24.60%) 297. (0.00000) RY (24) S 3 s( 10.51%)p 0.36( 3.78%)d 1.20( 12.61%) f 2.15( 22.60%)g 4.80( 50.50%) 298. (0.00000) RY (25) S 3 s( 3.34%)p 1.51( 5.06%)d 6.93( 23.13%) f 8.31( 27.75%)g12.20( 40.73%) 299. (0.00000) RY (26) S 3 s( 16.76%)p 0.26( 4.30%)d 1.01( 16.98%) f 2.53( 42.37%)g 1.17( 19.59%) 300. (0.00000) RY (27) S 3 s( 3.55%)p 1.68( 5.95%)d 7.71( 27.36%) f 5.19( 18.43%)g12.59( 44.71%) 301. (0.00000) RY (28) S 3 s( 1.00%)p16.42( 16.44%)d35.78( 35.82%) f12.03( 12.04%)g34.65( 34.69%) 302. (0.00000) RY (29) S 3 s( 2.93%)p 4.52( 13.22%)d10.09( 29.53%) f 7.43( 21.76%)g11.13( 32.57%) 303. (0.00000) RY (30) S 3 s( 0.30%)p67.28( 20.08%)d99.99( 36.46%) f82.50( 24.63%)g62.07( 18.53%) 304. (0.00000) RY (31) S 3 s( 1.68%)p24.39( 40.97%)d 5.02( 8.42%) f22.84( 38.36%)g 6.30( 10.58%) 305. (0.00000) RY (32) S 3 s( 0.22%)p67.41( 14.63%)d99.99( 33.38%) f99.99( 32.86%)g87.17( 18.92%) 306. (0.00000) RY (33) S 3 s( 1.59%)p23.40( 37.16%)d18.67( 29.66%) f10.89( 17.30%)g 9.00( 14.29%) 307. (0.00000) RY (34) S 3 s( 1.61%)p12.48( 20.11%)d33.13( 53.38%) f 9.36( 15.08%)g 6.09( 9.81%) 308. (0.00000) RY (35) S 3 s( 1.40%)p16.29( 22.82%)d14.04( 19.67%) f34.56( 48.42%)g 5.49( 7.69%) 309. (0.00000) RY (36) S 3 s( 3.33%)p 1.66( 5.53%)d19.31( 64.41%) f 6.30( 21.00%)g 1.72( 5.73%) 310. (0.00000) RY (37) S 3 s( 11.40%)p 0.94( 10.72%)d 4.27( 48.68%) f 1.99( 22.66%)g 0.57( 6.55%) 311. (0.00000) RY (38) S 3 s( 8.99%)p 0.72( 6.44%)d 5.18( 46.54%) f 4.03( 36.19%)g 0.21( 1.85%) 312. (0.00000) RY (39) S 3 s( 4.21%)p 1.33( 5.60%)d11.61( 48.90%) f 6.68( 28.12%)g 3.13( 13.17%) 313. (0.00000) RY (40) S 3 s( 1.40%)p 9.28( 12.99%)d34.24( 47.90%) f21.40( 29.95%)g 5.55( 7.76%) 314. (0.00000) RY (41) S 3 s( 11.96%)p 0.38( 4.58%)d 1.81( 21.66%) f 4.42( 52.90%)g 0.74( 8.89%) 315. (0.00000) RY (42) S 3 s( 16.50%)p 0.96( 15.86%)d 0.58( 9.60%) f 3.29( 54.36%)g 0.22( 3.68%) 316. (0.00000) RY (43) S 3 s( 99.12%)p 0.00( 0.33%)d 0.00( 0.33%) f 0.00( 0.16%)g 0.00( 0.05%) 317. (0.00000) RY (44) S 3 s( 96.33%)p 0.03( 3.06%)d 0.00( 0.42%) f 0.00( 0.06%)g 0.00( 0.13%) 318. (0.00000) RY (45) S 3 s( 1.35%)p67.26( 90.51%)d 2.30( 3.09%) f 2.30( 3.10%)g 1.45( 1.95%) 319. (0.00000) RY (46) S 3 s( 7.54%)p 9.50( 71.65%)d 2.43( 18.29%) f 0.19( 1.42%)g 0.15( 1.09%) 320. (0.00000) RY (47) S 3 s( 8.14%)p 5.14( 41.87%)d 4.36( 35.50%) f 0.67( 5.47%)g 1.11( 9.02%) 321. (0.00000) RY (48) S 3 s( 1.39%)p40.47( 56.46%)d23.86( 33.28%) f 0.92( 1.28%)g 5.44( 7.59%) 322. (0.00000) RY (49) S 3 s( 37.48%)p 0.33( 12.46%)d 0.68( 25.60%) f 0.23( 8.62%)g 0.42( 15.84%) 323. (0.00000) RY (50) S 3 s( 21.98%)p 0.21( 4.53%)d 0.74( 16.37%) f 1.09( 23.98%)g 1.51( 33.13%) 324. (0.00000) RY (51) S 3 s( 8.39%)p 1.44( 12.12%)d 5.19( 43.60%) f 2.06( 17.27%)g 2.22( 18.62%) 325. (0.00000) RY (52) S 3 s( 1.81%)p 2.26( 4.08%)d23.50( 42.47%) f 8.51( 15.37%)g20.06( 36.26%) 326. (0.00000) RY (53) S 3 s( 1.51%)p 1.06( 1.60%)d19.82( 30.01%) f 6.99( 10.58%)g37.19( 56.30%) 327. (0.00000) RY (54) S 3 s( 2.76%)p 7.46( 20.58%)d14.96( 41.30%) f 5.76( 15.88%)g 7.06( 19.48%) 328. (0.00000) RY (55) S 3 s( 0.81%)p 3.89( 3.17%)d39.64( 32.28%) f 3.43( 2.79%)g74.83( 60.94%) 329. (0.00000) RY (56) S 3 s( 16.79%)p 0.72( 12.11%)d 0.92( 15.45%) f 2.15( 36.17%)g 1.16( 19.47%) 330. (0.00000) RY (57) S 3 s( 8.00%)p 1.02( 8.17%)d 1.72( 13.72%) f 4.51( 36.10%)g 4.25( 34.00%) 331. (0.00000) RY (58) S 3 s( 0.52%)p12.46( 6.48%)d21.99( 11.44%) f38.43( 19.99%)g99.99( 61.56%) 332. (0.00000) RY (59) S 3 s( 9.35%)p 0.24( 2.22%)d 1.51( 14.15%) f 0.91( 8.50%)g 7.03( 65.78%) 333. (0.00000) RY (60) S 3 s( 4.73%)p 4.56( 21.54%)d 5.64( 26.68%) f 3.59( 16.95%)g 6.37( 30.10%) 334. (0.00000) RY (61) S 3 s( 1.61%)p11.82( 18.98%)d18.64( 29.93%) f15.40( 24.73%)g15.41( 24.74%) 335. (0.00670) RY ( 1) S 4 s( 8.32%)p 0.60( 5.03%)d10.16( 84.52%) f 0.24( 1.98%)g 0.02( 0.15%) 0.0000 0.0000 -0.0148 0.2880 0.0019 -0.0025 0.0007 0.0001 -0.0001 0.0000 -0.0482 -0.0532 0.0225 0.0005 0.0001 0.0000 0.0081 0.1123 0.0258 0.0051 -0.0005 0.0000 0.0155 -0.1715 -0.0401 -0.0058 0.0004 -0.6069 -0.0219 -0.0093 0.0012 0.2476 0.0017 0.0041 -0.0011 0.1543 0.0089 0.0001 -0.0010 0.4120 -0.0069 0.0115 -0.0003 -0.4701 -0.0011 -0.0122 0.0013 0.0281 0.0056 -0.0413 -0.0057 -0.0380 -0.0142 -0.0275 -0.0144 0.0718 0.0141 0.0937 0.0226 0.0024 0.0037 0.0220 -0.0074 0.0129 -0.0022 0.0059 -0.0186 -0.0117 -0.0093 -0.0125 336. (0.00356) RY ( 2) S 4 s( 0.35%)p74.16( 25.96%)d99.99( 70.91%) f 7.11( 2.49%)g 0.83( 0.29%) 0.0000 0.0000 -0.0020 0.0576 0.0132 -0.0024 -0.0007 0.0001 0.0000 0.0000 0.0714 0.1392 0.0022 0.0035 -0.0007 0.0000 -0.0464 -0.3675 0.0110 0.0015 -0.0004 0.0000 0.0201 -0.3078 -0.0516 -0.0051 -0.0001 0.2222 -0.0072 0.0074 -0.0021 0.7162 0.0076 0.0151 -0.0028 -0.3561 -0.0333 -0.0043 0.0008 -0.1037 -0.0161 -0.0021 -0.0004 -0.0856 0.0015 -0.0029 0.0010 -0.0367 -0.0215 -0.0774 -0.0278 0.0279 0.0172 0.1081 0.0458 0.0059 -0.0207 -0.0224 0.0067 -0.0210 -0.0019 0.0112 -0.0201 0.0070 -0.0389 -0.0102 0.0230 -0.0029 0.0107 0.0089 337. (0.00268) RY ( 3) S 4 s( 0.46%)p68.39( 31.74%)d99.99( 64.54%) f 6.62( 3.07%)g 0.40( 0.18%) 0.0000 0.0000 0.0038 0.0678 -0.0035 -0.0036 -0.0010 0.0001 0.0000 0.0000 -0.0845 -0.3953 0.1155 -0.0069 0.0001 0.0000 0.0639 -0.2410 -0.0124 -0.0134 0.0007 0.0000 -0.0132 -0.2790 0.0054 0.0095 -0.0014 0.5624 0.0314 0.0098 -0.0041 -0.1747 -0.0269 0.0020 0.0006 0.1876 0.0306 0.0126 -0.0016 0.4715 -0.0019 0.0173 -0.0031 -0.1943 -0.0013 -0.0103 0.0021 0.0186 0.0008 -0.0048 0.0057 -0.0454 -0.0324 -0.0670 -0.0270 -0.0472 -0.0228 -0.0015 0.0355 0.1290 0.0368 0.0121 0.0133 0.0101 0.0083 0.0041 0.0000 -0.0211 0.0174 0.0241 338. (0.00160) RY ( 4) S 4 s( 2.21%)p13.31( 29.42%)d29.96( 66.23%) f 0.90( 1.98%)g 0.07( 0.15%) 0.0000 0.0000 0.0024 0.1483 -0.0101 0.0016 -0.0010 0.0002 0.0001 0.0000 0.0314 0.1176 -0.0960 -0.0024 -0.0005 0.0000 -0.0181 -0.4112 0.1283 -0.0055 -0.0006 0.0000 0.0005 -0.2621 -0.1245 -0.0012 -0.0002 -0.0657 -0.0022 -0.0038 0.0018 -0.2878 -0.0131 -0.0006 0.0015 0.3710 -0.0242 0.0008 0.0012 -0.5526 -0.0892 -0.0072 0.0063 -0.3481 -0.0457 -0.0049 0.0043 0.0251 0.0100 0.0368 0.0263 -0.0578 -0.0486 0.0038 0.0199 -0.0007 -0.0146 -0.0310 0.0030 -0.0851 -0.0503 0.0062 0.0022 0.0152 0.0199 0.0175 0.0082 0.0219 -0.0039 0.0017 339. (0.00064) RY ( 5) S 4 s( 16.49%)p 2.51( 41.31%)d 2.35( 38.82%) f 0.19( 3.12%)g 0.02( 0.25%) 0.0000 0.0000 -0.0209 0.3896 0.1124 -0.0043 0.0071 0.0001 -0.0001 0.0000 -0.0058 -0.3348 0.0028 0.0176 -0.0022 0.0000 -0.0549 -0.3317 -0.1788 0.0136 0.0014 0.0000 0.0441 0.3549 0.1657 -0.0119 -0.0009 -0.1276 -0.0926 0.0019 -0.0007 -0.2334 0.0039 -0.0273 0.0048 -0.5169 0.0644 -0.0310 -0.0032 -0.0737 -0.0390 0.0339 -0.0057 -0.1535 -0.0636 -0.0067 0.0013 0.0102 0.0366 0.0190 -0.0364 0.0197 0.0240 0.1039 -0.0014 -0.0606 0.0303 0.0070 0.0271 0.0430 -0.0955 -0.0097 -0.0139 0.0136 -0.0154 0.0086 0.0009 0.0360 -0.0147 -0.0156 340. (0.00032) RY ( 6) S 4 s( 8.99%)p 5.19( 46.69%)d 4.69( 42.19%) f 0.15( 1.34%)g 0.09( 0.79%) 0.0000 0.0000 -0.0014 0.2508 -0.1623 -0.0266 -0.0021 0.0002 0.0002 0.0000 0.0027 0.2911 0.2469 -0.0001 -0.0004 0.0000 0.0000 -0.0691 0.2345 -0.0251 0.0048 0.0000 0.0375 -0.4513 0.2357 -0.0096 0.0001 -0.1541 0.0145 0.0203 -0.0016 -0.2780 -0.0397 -0.0185 0.0074 -0.2215 0.1123 0.0173 -0.0108 0.1820 -0.2159 0.0645 -0.0017 0.3980 -0.1088 0.0445 0.0027 0.0157 0.0070 0.0629 0.0234 0.0044 -0.0182 0.0344 0.0272 0.0037 -0.0254 -0.0470 -0.0232 -0.0180 -0.0508 -0.0122 -0.0017 0.0422 0.0146 0.0186 -0.0203 0.0632 0.0215 0.0234 341. (0.00021) RY ( 7) S 4 s( 2.03%)p21.31( 43.35%)d23.93( 48.69%) f 2.81( 5.72%)g 0.10( 0.21%) 0.0000 0.0000 -0.0030 0.1346 -0.0418 0.0086 -0.0196 0.0004 -0.0004 0.0000 -0.0201 0.0215 0.2275 -0.0141 -0.0023 0.0000 -0.0312 0.5207 -0.0247 -0.0053 -0.0010 0.0000 0.0016 -0.2226 -0.2389 0.0355 0.0018 0.2101 -0.0908 0.0366 0.0066 -0.1210 0.0288 -0.0220 0.0053 -0.2983 0.3668 -0.0436 0.0049 -0.2536 0.1253 -0.0120 -0.0106 -0.3008 0.1364 -0.0481 0.0057 0.1203 -0.0665 0.0017 0.0162 -0.0727 0.0087 0.0560 -0.0361 0.0028 -0.0403 0.1211 -0.0888 0.0615 -0.0159 0.0161 -0.0066 -0.0014 0.0294 0.0115 0.0256 -0.0016 0.0091 -0.0097 342. (0.00013) RY ( 8) S 4 s( 19.34%)p 1.50( 28.97%)d 2.34( 45.34%) f 0.32( 6.10%)g 0.01( 0.26%) 0.0000 0.0000 0.0071 0.4336 0.0716 0.0099 -0.0107 0.0006 0.0001 0.0000 0.0058 -0.0866 0.2686 -0.0432 -0.0058 0.0000 0.0109 0.2137 -0.4014 0.0214 0.0010 0.0000 -0.0068 -0.0002 -0.0246 -0.0081 -0.0002 0.1173 -0.2201 0.0228 0.0078 0.1782 0.0880 0.0139 0.0121 0.3025 -0.2104 0.0177 -0.0086 -0.1635 -0.3731 0.0329 -0.0135 0.2125 -0.0395 0.0241 0.0099 -0.1013 0.0261 -0.0983 0.0559 0.0370 -0.0059 -0.0556 0.0905 -0.1004 0.0764 -0.0068 -0.0379 -0.0196 -0.0823 -0.0112 -0.0183 0.0017 -0.0215 -0.0158 -0.0026 0.0281 -0.0103 -0.0223 343. (0.00005) RY ( 9) S 4 s( 0.68%)p80.45( 54.80%)d49.40( 33.65%) f14.68( 10.00%)g 1.29( 0.88%) 344. (0.00004) RY (10) S 4 s( 19.29%)p 2.49( 48.10%)d 1.34( 25.91%) f 0.31( 5.95%)g 0.04( 0.75%) 345. (0.00002) RY (11) S 4 s( 18.52%)p 1.55( 28.68%)d 1.62( 30.07%) f 1.17( 21.71%)g 0.06( 1.03%) 346. (0.00002) RY (12) S 4 s( 1.02%)p19.14( 19.57%)d63.53( 64.94%) f12.72( 13.00%)g 1.44( 1.47%) 347. (0.00001) RY (13) S 4 s( 8.06%)p 6.08( 49.02%)d 2.94( 23.68%) f 2.13( 17.13%)g 0.26( 2.11%) 348. (0.00000) RY (14) S 4 s( 0.74%)p 7.48( 5.52%)d42.09( 31.08%) f29.12( 21.51%)g55.73( 41.15%) 349. (0.00000) RY (15) S 4 s( 13.67%)p 0.87( 11.93%)d 3.13( 42.80%) f 1.58( 21.57%)g 0.73( 10.03%) 350. (0.00000) RY (16) S 4 s( 0.16%)p41.50( 6.66%)d99.99( 47.56%) f99.99( 19.64%)g99.99( 25.97%) 351. (0.00000) RY (17) S 4 s( 2.85%)p 4.10( 11.68%)d 7.62( 21.69%) f10.17( 28.98%)g12.22( 34.80%) 352. (0.00000) RY (18) S 4 s( 0.88%)p 6.99( 6.14%)d44.93( 39.47%) f25.35( 22.27%)g35.57( 31.25%) 353. (0.00000) RY (19) S 4 s( 8.01%)p 0.77( 6.17%)d 2.47( 19.76%) f 3.31( 26.50%)g 4.94( 39.57%) 354. (0.00000) RY (20) S 4 s( 0.91%)p 1.91( 1.73%)d22.52( 20.42%) f37.49( 34.00%)g47.34( 42.94%) 355. (0.00000) RY (21) S 4 s( 0.51%)p 3.01( 1.54%)d76.40( 39.16%) f65.01( 33.32%)g49.70( 25.47%) 356. (0.00000) RY (22) S 4 s( 2.76%)p 6.87( 18.98%)d 8.05( 22.22%) f12.66( 34.95%)g 7.64( 21.09%) 357. (0.00000) RY (23) S 4 s( 4.00%)p 1.99( 7.97%)d 3.34( 13.33%) f 7.52( 30.03%)g11.18( 44.67%) 358. (0.00000) RY (24) S 4 s( 0.26%)p79.17( 20.91%)d73.93( 19.52%) f99.99( 53.73%)g21.13( 5.58%) 359. (0.00000) RY (25) S 4 s( 0.95%)p 6.86( 6.49%)d13.22( 12.51%) f35.80( 33.88%)g48.79( 46.17%) 360. (0.00000) RY (26) S 4 s( 3.49%)p 1.43( 5.00%)d 3.46( 12.06%) f12.91( 45.03%)g 9.87( 34.43%) 361. (0.00000) RY (27) S 4 s( 10.16%)p 3.64( 36.96%)d 2.32( 23.56%) f 1.55( 15.74%)g 1.34( 13.59%) 362. (0.00000) RY (28) S 4 s( 0.73%)p 5.79( 4.24%)d48.88( 35.79%) f44.29( 32.43%)g36.61( 26.81%) 363. (0.00000) RY (29) S 4 s( 14.63%)p 0.06( 0.91%)d 1.36( 19.94%) f 2.48( 36.34%)g 1.93( 28.18%) 364. (0.00000) RY (30) S 4 s( 23.41%)p 0.33( 7.73%)d 0.60( 14.04%) f 1.57( 36.80%)g 0.77( 18.02%) 365. (0.00000) RY (31) S 4 s( 1.69%)p 1.13( 1.91%)d16.66( 28.24%) f24.76( 41.96%)g15.45( 26.19%) 366. (0.00000) RY (32) S 4 s( 19.09%)p 1.05( 20.12%)d 1.46( 27.78%) f 1.01( 19.18%)g 0.72( 13.82%) 367. (0.00000) RY (33) S 4 s( 6.50%)p 5.92( 38.46%)d 4.00( 26.01%) f 2.84( 18.48%)g 1.62( 10.55%) 368. (0.00000) RY (34) S 4 s( 3.82%)p 8.25( 31.51%)d 5.69( 21.73%) f 6.34( 24.22%)g 4.90( 18.72%) 369. (0.00000) RY (35) S 4 s( 3.60%)p 1.28( 4.62%)d 6.34( 22.85%) f 8.37( 30.13%)g10.78( 38.81%) 370. (0.00000) RY (36) S 4 s( 1.11%)p11.47( 12.74%)d40.15( 44.59%) f24.14( 26.81%)g13.29( 14.75%) 371. (0.00000) RY (37) S 4 s( 5.18%)p 3.07( 15.91%)d 8.06( 41.76%) f 6.26( 32.47%)g 0.90( 4.67%) 372. (0.00000) RY (38) S 4 s( 1.37%)p 4.14( 5.69%)d23.06( 31.71%) f40.70( 55.95%)g 3.84( 5.28%) 373. (0.00000) RY (39) S 4 s( 20.34%)p 0.60( 12.28%)d 0.60( 12.21%) f 2.56( 52.05%)g 0.15( 3.12%) 374. (0.00000) RY (40) S 4 s( 15.42%)p 0.56( 8.66%)d 2.97( 45.82%) f 1.27( 19.52%)g 0.69( 10.58%) 375. (0.00000) RY (41) S 4 s( 1.45%)p 9.40( 13.59%)d41.04( 59.34%) f15.12( 21.87%)g 2.60( 3.76%) 376. (0.00000) RY (42) S 4 s( 0.46%)p27.20( 12.54%)d99.99( 53.66%) f63.61( 29.33%)g 8.71( 4.02%) 377. (0.00000) RY (43) S 4 s( 9.60%)p 2.23( 21.43%)d 2.85( 27.37%) f 4.05( 38.92%)g 0.28( 2.68%) 378. (0.00000) RY (44) S 4 s( 4.03%)p 4.71( 18.98%)d 9.67( 38.96%) f 8.86( 35.67%)g 0.59( 2.37%) 379. (0.00000) RY (45) S 4 s( 2.37%)p 5.38( 12.72%)d29.17( 69.04%) f 6.24( 14.76%)g 0.47( 1.11%) 380. (0.00000) RY (46) S 4 s( 1.80%)p 5.80( 10.44%)d26.72( 48.11%) f21.23( 38.23%)g 0.79( 1.42%) 381. (0.00000) RY (47) S 4 s( 4.00%)p 1.99( 7.98%)d11.47( 45.92%) f 9.16( 36.65%)g 1.36( 5.45%) 382. (0.00000) RY (48) S 4 s( 12.20%)p 1.79( 21.89%)d 1.98( 24.21%) f 3.33( 40.62%)g 0.09( 1.08%) 383. (0.00001) RY (49) S 4 s( 4.30%)p 7.91( 34.02%)d 8.89( 38.21%) f 5.32( 22.90%)g 0.13( 0.58%) 384. (0.00000) RY (50) S 4 s( 99.36%)p 0.00( 0.32%)d 0.00( 0.17%) f 0.00( 0.09%)g 0.00( 0.07%) 385. (0.00000) RY (51) S 4 s( 98.90%)p 0.00( 0.19%)d 0.00( 0.26%) f 0.01( 0.51%)g 0.00( 0.14%) 386. (0.00000) RY (52) S 4 s( 1.47%)p57.37( 84.46%)d 4.40( 6.47%) f 2.77( 4.08%)g 2.39( 3.51%) 387. (0.00000) RY (53) S 4 s( 4.15%)p14.56( 60.48%)d 4.93( 20.45%) f 2.86( 11.87%)g 0.73( 3.04%) 388. (0.00000) RY (54) S 4 s( 62.08%)p 0.27( 16.90%)d 0.22( 13.96%) f 0.09( 5.66%)g 0.02( 1.40%) 389. (0.00000) RY (55) S 4 s( 3.34%)p11.45( 38.25%)d13.68( 45.72%) f 2.28( 7.60%)g 1.52( 5.08%) 390. (0.00000) RY (56) S 4 s( 3.75%)p 4.77( 17.91%)d 6.62( 24.85%) f10.71( 40.18%)g 3.55( 13.31%) 391. (0.00000) RY (57) S 4 s( 0.72%)p10.05( 7.26%)d 4.19( 3.02%) f16.01( 11.56%)g99.99( 77.43%) 392. (0.00000) RY (58) S 4 s( 10.00%)p 4.03( 40.35%)d 1.04( 10.37%) f 2.51( 25.11%)g 1.42( 14.17%) 393. (0.00000) RY (59) S 4 s( 1.35%)p 7.31( 9.87%)d29.05( 39.22%) f 9.44( 12.74%)g27.26( 36.81%) 394. (0.00000) RY (60) S 4 s( 1.46%)p 3.46( 5.05%)d 7.83( 11.44%) f19.25( 28.11%)g36.94( 53.94%) 395. (0.00000) RY (61) S 4 s( 1.08%)p 3.03( 3.28%)d36.55( 39.54%) f29.76( 32.20%)g22.09( 23.90%) 396. (0.00666) RY ( 1) S 5 s( 8.21%)p 0.62( 5.12%)d10.30( 84.52%) f 0.24( 2.00%)g 0.02( 0.15%) 0.0000 0.0000 -0.0148 0.2861 0.0017 -0.0026 0.0008 0.0001 -0.0001 0.0000 -0.0499 -0.0524 0.0236 0.0000 0.0001 0.0000 -0.0088 -0.1178 -0.0240 -0.0058 0.0005 0.0000 0.0136 -0.1712 -0.0367 -0.0054 0.0004 0.6196 0.0209 0.0097 -0.0014 0.2546 0.0040 0.0041 -0.0010 -0.1501 -0.0093 0.0003 0.0009 0.3968 -0.0060 0.0113 -0.0003 -0.4642 -0.0010 -0.0128 0.0014 0.0266 0.0052 -0.0415 -0.0054 0.0367 0.0146 -0.0249 -0.0140 -0.0712 -0.0153 0.0963 0.0231 0.0008 -0.0030 0.0214 -0.0093 -0.0133 -0.0014 -0.0055 -0.0189 0.0123 -0.0090 0.0117 397. (0.00355) RY ( 2) S 5 s( 0.39%)p64.45( 24.83%)d99.99( 72.09%) f 6.23( 2.40%)g 0.75( 0.29%) 0.0000 0.0000 -0.0024 0.0603 0.0143 -0.0015 -0.0011 0.0001 0.0000 0.0000 0.0677 0.1512 0.0057 0.0020 -0.0007 0.0000 0.0444 0.3484 -0.0104 -0.0018 0.0003 0.0000 0.0221 -0.3069 -0.0513 -0.0047 -0.0001 -0.2213 0.0086 -0.0082 0.0020 0.7363 0.0043 0.0169 -0.0030 0.3421 0.0327 0.0038 -0.0007 -0.0925 -0.0189 0.0002 -0.0009 -0.0487 0.0009 -0.0022 0.0010 -0.0400 -0.0247 -0.0701 -0.0237 -0.0273 -0.0161 0.1092 0.0461 -0.0065 0.0201 -0.0215 0.0047 0.0185 -0.0008 0.0096 -0.0237 -0.0063 -0.0355 0.0115 0.0249 0.0038 0.0089 -0.0093 398. (0.00264) RY ( 3) S 5 s( 0.32%)p98.22( 31.09%)d99.99( 65.24%) f 9.99( 3.16%)g 0.60( 0.19%) 0.0000 0.0000 0.0036 0.0560 -0.0018 -0.0042 -0.0006 0.0001 0.0000 0.0000 -0.0848 -0.3849 0.1125 -0.0073 0.0003 0.0000 -0.0649 0.2399 0.0124 0.0137 -0.0007 0.0000 -0.0168 -0.2835 0.0051 0.0094 -0.0013 -0.5583 -0.0313 -0.0090 0.0037 -0.1488 -0.0261 0.0035 0.0006 -0.2138 -0.0316 -0.0116 0.0013 0.4752 -0.0025 0.0162 -0.0027 -0.2093 -0.0008 -0.0100 0.0019 0.0183 0.0006 -0.0115 0.0059 0.0490 0.0334 -0.0690 -0.0256 0.0439 0.0188 0.0041 0.0359 -0.1311 -0.0376 0.0143 0.0131 -0.0098 0.0069 -0.0014 0.0005 0.0208 0.0179 -0.0253 399. (0.00159) RY ( 4) S 5 s( 1.81%)p16.82( 30.42%)d36.28( 65.62%) f 1.11( 2.01%)g 0.08( 0.15%) 0.0000 0.0000 0.0027 0.1340 -0.0115 0.0018 -0.0013 0.0002 0.0001 0.0000 0.0343 0.1296 -0.0970 -0.0027 -0.0005 0.0000 0.0199 0.4147 -0.1335 0.0063 0.0007 0.0000 0.0005 -0.2634 -0.1312 -0.0008 -0.0002 0.0589 -0.0018 0.0037 -0.0016 -0.2628 -0.0176 0.0016 0.0011 -0.3657 0.0261 -0.0015 -0.0012 -0.5567 -0.0904 -0.0069 0.0064 -0.3591 -0.0400 -0.0058 0.0044 0.0249 0.0104 0.0333 0.0261 0.0565 0.0488 0.0027 0.0201 0.0011 0.0155 -0.0347 -0.0003 0.0880 0.0489 0.0066 0.0026 -0.0153 0.0201 -0.0173 0.0079 -0.0203 -0.0040 -0.0012 400. (0.00063) RY ( 5) S 5 s( 16.54%)p 2.46( 40.76%)d 2.38( 39.33%) f 0.19( 3.11%)g 0.02( 0.27%) 0.0000 0.0000 -0.0209 0.3908 0.1101 -0.0052 0.0078 0.0001 -0.0001 0.0000 -0.0053 -0.3237 0.0029 0.0208 -0.0021 0.0000 0.0553 0.3642 0.1681 -0.0138 -0.0015 0.0000 0.0446 0.3205 0.1825 -0.0121 -0.0012 0.1140 0.0964 -0.0078 0.0016 -0.2347 0.0023 -0.0237 0.0043 0.5244 -0.0503 0.0255 0.0038 -0.0564 -0.0492 0.0378 -0.0053 -0.1567 -0.0737 -0.0047 0.0012 0.0137 0.0341 0.0250 -0.0402 -0.0170 -0.0237 0.1034 0.0042 0.0535 -0.0206 -0.0013 0.0293 -0.0428 0.0996 -0.0105 -0.0142 -0.0163 -0.0150 -0.0099 0.0015 -0.0367 -0.0135 0.0155 401. (0.00032) RY ( 6) S 5 s( 7.09%)p 6.99( 49.54%)d 5.83( 41.34%) f 0.17( 1.24%)g 0.11( 0.80%) 0.0000 0.0000 -0.0005 0.2145 -0.1550 -0.0285 -0.0019 0.0003 0.0002 0.0000 0.0013 0.3147 0.2448 -0.0024 -0.0009 0.0000 -0.0036 0.0888 -0.2519 0.0247 -0.0048 0.0000 0.0350 -0.4515 0.2436 -0.0077 -0.0002 0.1510 -0.0275 -0.0202 0.0020 -0.2903 -0.0487 -0.0125 0.0072 0.1916 -0.0955 -0.0244 0.0113 0.2059 -0.2134 0.0647 -0.0025 0.3883 -0.1052 0.0442 0.0033 0.0161 0.0077 0.0597 0.0253 -0.0072 0.0234 0.0277 0.0244 -0.0060 0.0325 -0.0442 -0.0235 0.0219 0.0429 -0.0108 0.0017 -0.0439 0.0132 -0.0188 -0.0202 -0.0616 0.0258 -0.0228 402. (0.00021) RY ( 7) S 5 s( 2.21%)p18.68( 41.34%)d22.73( 50.28%) f 2.70( 5.97%)g 0.09( 0.20%) 0.0000 0.0000 -0.0039 0.1436 -0.0328 0.0032 -0.0200 0.0003 -0.0004 0.0000 -0.0211 0.0428 0.2384 -0.0125 -0.0020 0.0000 0.0337 -0.5080 -0.0017 0.0033 0.0010 0.0000 0.0037 -0.2258 -0.2064 0.0365 0.0016 -0.2193 0.0997 -0.0427 -0.0062 -0.1346 0.0212 -0.0150 0.0041 0.3235 -0.3575 0.0424 -0.0052 -0.2395 0.1134 -0.0105 -0.0103 -0.3101 0.1440 -0.0489 0.0056 0.1285 -0.0663 -0.0066 0.0192 0.0736 -0.0065 0.0619 -0.0390 -0.0056 0.0443 0.1196 -0.0856 -0.0616 0.0130 0.0145 -0.0058 -0.0005 0.0301 -0.0087 0.0254 0.0019 0.0102 0.0056 403. (0.00013) RY ( 8) S 5 s( 20.64%)p 1.40( 28.97%)d 2.14( 44.26%) f 0.28( 5.87%)g 0.01( 0.25%) 0.0000 0.0000 0.0074 0.4502 0.0589 0.0075 -0.0105 0.0005 0.0000 0.0000 0.0060 -0.1166 0.2835 -0.0392 -0.0052 0.0000 -0.0107 -0.2290 0.3752 -0.0198 -0.0008 0.0000 -0.0067 -0.0162 -0.0061 -0.0110 -0.0004 -0.1057 0.1993 -0.0189 -0.0080 0.1597 0.0762 0.0077 0.0115 -0.2990 0.2056 -0.0194 0.0081 -0.1858 -0.3706 0.0327 -0.0115 0.2271 -0.0478 0.0250 0.0103 -0.1001 0.0290 -0.0838 0.0575 -0.0356 0.0075 -0.0480 0.0875 0.1035 -0.0721 0.0038 -0.0453 0.0162 0.0895 -0.0155 -0.0182 -0.0036 -0.0169 0.0113 0.0009 -0.0331 -0.0087 0.0186 404. (0.00005) RY ( 9) S 5 s( 0.67%)p91.78( 61.77%)d38.70( 26.04%) f15.47( 10.41%)g 1.64( 1.10%) 405. (0.00003) RY (10) S 5 s( 27.10%)p 1.51( 40.88%)d 0.85( 23.00%) f 0.31( 8.39%)g 0.02( 0.63%) 406. (0.00002) RY (11) S 5 s( 0.24%)p43.16( 10.35%)d99.99( 72.29%) f62.85( 15.07%)g 8.52( 2.04%) 407. (0.00001) RY (12) S 5 s( 10.06%)p 3.33( 33.46%)d 3.49( 35.08%) f 1.99( 20.05%)g 0.14( 1.36%) 408. (0.00001) RY (13) S 5 s( 8.75%)p 5.35( 46.84%)d 2.50( 21.91%) f 2.35( 20.56%)g 0.22( 1.94%) 409. (0.00000) RY (14) S 5 s( 1.72%)p10.17( 17.53%)d28.46( 49.04%) f17.54( 30.23%)g 0.86( 1.48%) 410. (0.00000) RY (15) S 5 s( 8.63%)p 1.18( 10.16%)d 3.73( 32.16%) f 2.71( 23.35%)g 2.98( 25.69%) 411. (0.00000) RY (16) S 5 s( 0.84%)p 6.89( 5.81%)d64.11( 54.07%) f23.31( 19.66%)g23.26( 19.61%) 412. (0.00000) RY (17) S 5 s( 1.05%)p 4.62( 4.87%)d41.27( 43.46%) f37.42( 39.42%)g10.63( 11.20%) 413. (0.00000) RY (18) S 5 s( 8.26%)p 1.24( 10.26%)d 3.01( 24.86%) f 3.20( 26.43%)g 3.66( 30.19%) 414. (0.00000) RY (19) S 5 s( 1.86%)p 2.48( 4.61%)d12.71( 23.59%) f23.46( 43.55%)g14.21( 26.38%) 415. (0.00000) RY (20) S 5 s( 4.98%)p 1.49( 7.42%)d 1.60( 7.95%) f 2.88( 14.34%)g13.12( 65.32%) 416. (0.00000) RY (21) S 5 s( 2.06%)p 2.38( 4.90%)d18.37( 37.79%) f 9.43( 19.40%)g17.44( 35.87%) 417. (0.00000) RY (22) S 5 s( 1.36%)p 3.43( 4.65%)d 5.97( 8.11%) f27.16( 36.85%)g36.14( 49.03%) 418. (0.00000) RY (23) S 5 s( 0.66%)p 5.47( 3.59%)d52.38( 34.36%) f29.03( 19.05%)g64.56( 42.35%) 419. (0.00000) RY (24) S 5 s( 0.26%)p30.56( 8.07%)d60.47( 15.98%) f99.99( 57.34%)g69.42( 18.34%) 420. (0.00000) RY (25) S 5 s( 5.12%)p 1.36( 6.97%)d 1.16( 5.96%) f 6.04( 30.94%)g 9.96( 51.02%) 421. (0.00000) RY (26) S 5 s( 1.86%)p 5.62( 10.45%)d11.99( 22.31%) f19.35( 36.03%)g15.76( 29.34%) 422. (0.00000) RY (27) S 5 s( 5.92%)p 0.68( 4.01%)d 3.61( 21.38%) f 8.61( 50.95%)g 3.00( 17.74%) 423. (0.00000) RY (28) S 5 s( 8.32%)p 1.29( 10.73%)d 1.44( 12.00%) f 1.97( 16.37%)g 6.32( 52.57%) 424. (0.00000) RY (29) S 5 s( 8.59%)p 2.48( 21.35%)d 3.05( 26.23%) f 3.56( 30.56%)g 1.55( 13.28%) 425. (0.00000) RY (30) S 5 s( 13.75%)p 1.72( 23.65%)d 1.95( 26.77%) f 2.04( 28.10%)g 0.56( 7.73%) 426. (0.00000) RY (31) S 5 s( 9.89%)p 0.19( 1.86%)d 1.82( 18.03%) f 4.91( 48.60%)g 2.18( 21.61%) 427. (0.00000) RY (32) S 5 s( 19.82%)p 0.36( 7.05%)d 0.73( 14.47%) f 2.65( 52.46%)g 0.31( 6.19%) 428. (0.00000) RY (33) S 5 s( 1.01%)p27.24( 27.58%)d26.99( 27.33%) f25.35( 25.68%)g18.16( 18.40%) 429. (0.00000) RY (34) S 5 s( 1.85%)p 5.69( 10.52%)d22.61( 41.83%) f21.94( 40.59%)g 2.81( 5.21%) 430. (0.00000) RY (35) S 5 s( 6.60%)p 6.09( 40.23%)d 3.02( 19.97%) f 3.86( 25.46%)g 1.17( 7.74%) 431. (0.00000) RY (36) S 5 s( 5.92%)p 1.03( 6.11%)d 2.39( 14.14%) f 5.07( 30.02%)g 7.40( 43.81%) 432. (0.00000) RY (37) S 5 s( 2.04%)p 8.46( 17.30%)d11.33( 23.16%) f17.86( 36.52%)g10.26( 20.97%) 433. (0.00000) RY (38) S 5 s( 16.99%)p 0.33( 5.60%)d 2.42( 41.17%) f 1.22( 20.78%)g 0.91( 15.46%) 434. (0.00000) RY (39) S 5 s( 5.64%)p 1.47( 8.30%)d 7.07( 39.91%) f 7.53( 42.49%)g 0.65( 3.66%) 435. (0.00000) RY (40) S 5 s( 16.10%)p 0.83( 13.36%)d 0.94( 15.16%) f 3.09( 49.71%)g 0.35( 5.66%) 436. (0.00000) RY (41) S 5 s( 3.00%)p 5.94( 17.82%)d18.30( 54.91%) f 6.86( 20.59%)g 1.23( 3.68%) 437. (0.00000) RY (42) S 5 s( 1.86%)p15.88( 29.54%)d27.23( 50.65%) f 8.07( 15.00%)g 1.59( 2.95%) 438. (0.00000) RY (43) S 5 s( 6.68%)p 2.16( 14.43%)d 7.27( 48.54%) f 3.52( 23.49%)g 1.03( 6.86%) 439. (0.00000) RY (44) S 5 s( 4.98%)p 5.53( 27.51%)d12.67( 63.09%) f 0.75( 3.72%)g 0.14( 0.70%) 440. (0.00000) RY (45) S 5 s( 6.38%)p 1.46( 9.32%)d 4.77( 30.44%) f 7.70( 49.13%)g 0.74( 4.73%) 441. (0.00000) RY (46) S 5 s( 0.86%)p17.51( 15.06%)d77.48( 66.61%) f18.95( 16.29%)g 1.37( 1.18%) 442. (0.00000) RY (47) S 5 s( 4.89%)p 3.20( 15.62%)d14.10( 68.92%) f 1.90( 9.29%)g 0.26( 1.28%) 443. (0.00000) RY (48) S 5 s( 0.92%)p13.53( 12.44%)d27.34( 25.14%) f64.46( 59.26%)g 2.44( 2.24%) 444. (0.00000) RY (49) S 5 s( 12.14%)p 2.06( 25.00%)d 1.54( 18.65%) f 3.46( 42.01%)g 0.18( 2.21%) 445. (0.00000) RY (50) S 5 s( 99.66%)p 0.00( 0.15%)d 0.00( 0.10%) f 0.00( 0.06%)g 0.00( 0.04%) 446. (0.00000) RY (51) S 5 s( 96.61%)p 0.02( 2.28%)d 0.01( 0.75%) f 0.00( 0.28%)g 0.00( 0.08%) 447. (0.00000) RY (52) S 5 s( 1.45%)p59.37( 86.22%)d 3.60( 5.23%) f 1.56( 2.27%)g 3.32( 4.83%) 448. (0.00000) RY (53) S 5 s( 27.77%)p 1.95( 54.20%)d 0.29( 8.05%) f 0.21( 5.90%)g 0.15( 4.07%) 449. (0.00000) RY (54) S 5 s( 7.55%)p 0.20( 1.49%)d 9.75( 73.66%) f 1.98( 14.98%)g 0.31( 2.32%) 450. (0.00000) RY (55) S 5 s( 29.48%)p 1.72( 50.82%)d 0.56( 16.38%) f 0.08( 2.25%)g 0.04( 1.07%) 451. (0.00000) RY (56) S 5 s( 4.99%)p 2.44( 12.14%)d 3.81( 19.01%) f 3.87( 19.32%)g 8.93( 44.54%) 452. (0.00000) RY (57) S 5 s( 10.31%)p 2.84( 29.31%)d 1.33( 13.72%) f 2.30( 23.68%)g 2.23( 22.98%) 453. (0.00000) RY (58) S 5 s( 10.20%)p 4.06( 41.38%)d 0.85( 8.63%) f 1.77( 18.07%)g 2.13( 21.72%) 454. (0.00000) RY (59) S 5 s( 3.73%)p 2.07( 7.71%)d 9.36( 34.91%) f 1.46( 5.43%)g12.93( 48.22%) 455. (0.00000) RY (60) S 5 s( 0.41%)p 2.60( 1.07%)d55.88( 22.91%) f87.39( 35.83%)g97.07( 39.79%) 456. (0.00000) RY (61) S 5 s( 0.90%)p 7.97( 7.17%)d27.69( 24.90%) f42.02( 37.79%)g32.52( 29.24%) 457. (0.00418) RY ( 1) N 6 s( 13.94%)p 6.07( 84.54%)d 0.10( 1.41%) f 0.01( 0.12%)g 0.00( 0.00%) 0.0000 0.0099 0.3730 0.0090 -0.0031 -0.0034 0.0002 -0.0270 0.3557 0.0914 0.0019 0.0180 -0.8312 -0.0543 -0.0002 0.0012 0.1248 0.0100 -0.0044 0.0607 0.0106 0.0009 -0.0066 0.0043 -0.0012 0.0088 -0.0002 -0.0010 -0.0018 -0.0640 -0.0002 0.0273 0.0726 -0.0020 -0.0006 0.0064 0.0227 -0.0018 0.0082 -0.0092 -0.0030 0.0045 0.0024 -0.0018 0.0134 -0.0031 0.0149 -0.0031 -0.0020 -0.0006 -0.0005 -0.0027 -0.0020 0.0005 -0.0003 0.0031 0.0013 458. (0.00290) RY ( 2) N 6 s( 0.45%)p99.99( 96.90%)d 5.50( 2.47%) f 0.39( 0.18%)g 0.02( 0.01%) 0.0000 0.0013 0.0664 0.0085 0.0012 -0.0002 0.0001 -0.0020 0.2171 0.0840 -0.0010 0.0040 -0.0030 -0.0660 0.0020 -0.0163 -0.9402 0.1611 0.0147 0.0392 0.0380 0.0007 0.0194 0.0268 0.0038 -0.0295 0.1006 0.0010 -0.0119 0.0269 -0.0025 0.0782 -0.0509 -0.0010 0.0062 0.0044 0.0172 -0.0077 0.0086 0.0026 -0.0275 0.0149 -0.0107 0.0083 0.0045 -0.0002 -0.0070 0.0052 -0.0041 0.0028 0.0073 -0.0021 -0.0014 -0.0007 -0.0001 0.0007 0.0013 459. (0.00150) RY ( 3) N 6 s( 0.60%)p99.99( 92.42%)d10.67( 6.40%) f 0.93( 0.56%)g 0.04( 0.03%) 0.0000 0.0000 0.0769 0.0088 -0.0021 0.0000 0.0000 -0.0019 0.8290 0.0014 -0.0054 0.0171 0.4251 -0.1086 -0.0247 0.0010 0.2086 0.0058 0.0041 0.0960 0.1290 0.0035 0.0482 -0.0965 -0.0052 0.0131 -0.0978 -0.0041 0.0546 0.0452 0.0044 0.0155 -0.1069 -0.0051 -0.0013 0.0000 0.0577 -0.0203 -0.0169 0.0017 0.0260 -0.0176 0.0137 -0.0043 0.0054 0.0069 -0.0126 0.0107 0.0045 0.0048 -0.0014 -0.0021 -0.0122 0.0036 -0.0030 -0.0019 0.0053 460. (0.00062) RY ( 4) N 6 s( 58.17%)p 0.50( 29.28%)d 0.20( 11.45%) f 0.02( 1.07%)g 0.00( 0.03%) 0.0000 -0.0103 0.7616 -0.0364 -0.0140 0.0042 0.0010 -0.0048 -0.2451 0.3365 -0.0139 0.0110 0.2851 -0.1475 0.0221 0.0059 0.0562 0.1113 -0.0034 0.1268 -0.2459 0.0048 -0.0174 -0.0313 -0.0012 0.0651 -0.0381 -0.0051 -0.1022 0.0789 0.0003 0.0747 -0.0932 0.0024 0.0164 -0.0040 -0.0393 0.0107 -0.0430 0.0038 0.0270 -0.0092 -0.0193 0.0115 -0.0635 0.0319 -0.0215 0.0046 0.0016 -0.0027 0.0067 0.0100 0.0076 -0.0019 0.0037 -0.0065 -0.0070 461. (0.00037) RY ( 5) N 6 s( 2.75%)p 3.31( 9.10%)d31.58( 86.89%) f 0.42( 1.16%)g 0.03( 0.09%) 0.0000 -0.0009 0.1654 -0.0074 0.0104 0.0030 0.0004 -0.0072 -0.0189 -0.2684 -0.0046 -0.0041 0.0429 -0.1268 0.0136 0.0090 -0.0044 -0.0181 -0.0027 -0.0489 0.1353 0.0041 -0.4483 0.6064 0.0076 0.0689 -0.0241 0.0140 0.3010 -0.3011 0.0111 -0.0255 -0.3029 -0.0050 0.0239 -0.0242 -0.0102 0.0083 -0.0331 0.0095 0.0357 0.0126 0.0481 -0.0464 -0.0199 -0.0066 -0.0484 0.0213 0.0046 -0.0072 0.0205 0.0026 0.0004 0.0165 -0.0090 0.0015 0.0073 462. (0.00030) RY ( 6) N 6 s( 0.31%)p25.25( 7.77%)d99.99( 89.60%) f 7.17( 2.20%)g 0.41( 0.13%) 0.0000 0.0021 0.0463 0.0300 0.0033 0.0038 0.0002 -0.0061 -0.1200 -0.0601 -0.0034 -0.0087 -0.0162 -0.2181 0.0287 -0.0005 -0.0415 0.0954 0.0015 -0.0999 0.0589 -0.0012 0.2551 -0.5110 0.0002 0.0615 -0.1384 -0.0129 0.4084 -0.5696 0.0154 -0.0737 -0.1906 -0.0068 -0.0060 0.0124 -0.0366 0.0029 -0.0267 0.0150 0.0003 -0.0016 -0.0847 0.0353 0.0567 -0.0584 -0.0637 0.0220 0.0118 0.0123 0.0190 0.0036 0.0025 -0.0208 0.0091 -0.0081 0.0035 463. (0.00021) RY ( 7) N 6 s( 4.08%)p14.18( 57.90%)d 8.93( 36.46%) f 0.37( 1.51%)g 0.01( 0.05%) 0.0000 0.0004 0.2005 0.0089 0.0218 0.0094 0.0005 -0.0087 -0.0558 -0.3834 0.0240 -0.0032 0.0472 -0.3775 0.0565 -0.0118 -0.0524 -0.5257 0.0324 0.1038 -0.0131 -0.0003 0.2365 0.0095 -0.0100 -0.2946 0.2828 -0.0085 0.2116 0.1715 -0.0151 0.0573 0.2302 0.0041 0.0136 0.0031 0.0580 -0.0113 0.0582 -0.0110 0.0648 0.0218 -0.0185 0.0428 -0.0198 -0.0168 0.0184 -0.0032 0.0055 0.0029 -0.0166 0.0049 -0.0012 -0.0078 0.0030 -0.0028 -0.0076 464. (0.00019) RY ( 8) N 6 s( 2.57%)p23.44( 60.20%)d13.97( 35.88%) f 0.51( 1.32%)g 0.01( 0.03%) 0.0000 -0.0003 0.1525 -0.0248 0.0422 0.0046 0.0011 -0.0072 -0.0085 -0.5737 0.0038 -0.0077 0.0050 -0.0235 0.0511 0.0119 -0.0141 0.5154 -0.0590 -0.0021 -0.0848 -0.0005 -0.1087 -0.1468 -0.0109 0.2152 -0.1061 -0.0153 0.1019 0.2818 -0.0119 -0.2635 0.3174 0.0144 -0.0024 0.0007 0.0413 0.0131 0.0029 -0.0063 -0.0223 -0.0288 0.0134 -0.0358 -0.0876 0.0128 -0.0227 -0.0086 -0.0073 -0.0095 0.0074 0.0054 -0.0002 0.0065 0.0002 -0.0015 -0.0065 465. (0.00013) RY ( 9) N 6 s( 4.11%)p15.68( 64.44%)d 6.28( 25.81%) f 1.30( 5.35%)g 0.07( 0.29%) 0.0000 0.0002 0.2022 -0.0133 0.0068 -0.0035 0.0018 -0.0026 0.0465 -0.3910 -0.0743 0.0038 -0.0261 0.6470 0.0240 -0.0046 -0.0725 -0.2418 -0.0127 0.0585 -0.1918 0.0337 0.1073 -0.1372 -0.0121 0.0186 -0.0078 0.0147 -0.0814 0.0063 0.0059 0.0596 -0.4189 0.0001 0.0408 0.0001 0.0499 -0.0303 0.0520 0.0360 0.0316 -0.0011 -0.1161 0.0671 -0.0822 0.0352 -0.1309 0.0172 -0.0105 0.0024 0.0308 0.0111 0.0102 -0.0085 0.0233 0.0120 -0.0289 466. (0.00011) RY (10) N 6 s( 0.80%)p13.67( 10.96%)d86.44( 69.29%) f23.31( 18.69%)g 0.32( 0.26%) 0.0000 0.0011 0.0669 -0.0516 0.0295 0.0030 -0.0015 -0.0030 -0.0040 0.1531 0.0455 -0.0039 0.0200 0.0324 0.0343 0.0268 -0.0313 -0.2808 -0.0299 -0.0768 0.2225 0.0143 -0.2002 -0.1789 0.0134 0.4222 0.4204 0.0126 -0.0015 0.0511 -0.0025 -0.4547 -0.0228 -0.0072 -0.1791 0.1039 0.2327 -0.0520 -0.1920 0.0683 -0.1599 0.0742 -0.0759 0.0330 -0.0616 0.0576 -0.0060 0.0246 -0.0101 0.0113 0.0365 -0.0134 -0.0148 -0.0006 0.0148 -0.0196 0.0015 467. (0.00008) RY (11) N 6 s( 1.61%)p 3.71( 5.96%)d42.64( 68.52%) f14.75( 23.70%)g 0.13( 0.21%) 468. (0.00007) RY (12) N 6 s( 11.06%)p 1.20( 13.31%)d 5.93( 65.60%) f 0.88( 9.77%)g 0.02( 0.27%) 469. (0.00005) RY (13) N 6 s( 1.39%)p 4.24( 5.88%)d24.02( 33.32%) f42.20( 58.54%)g 0.64( 0.88%) 470. (0.00004) RY (14) N 6 s( 0.64%)p 3.26( 2.07%)d99.99( 63.85%) f51.79( 32.89%)g 0.87( 0.55%) 471. (0.00003) RY (15) N 6 s( 0.91%)p14.91( 13.57%)d68.48( 62.30%) f24.75( 22.52%)g 0.76( 0.70%) 472. (0.00001) RY (16) N 6 s( 5.97%)p 2.55( 15.23%)d 6.66( 39.81%) f 6.35( 37.96%)g 0.17( 1.04%) 473. (0.00001) RY (17) N 6 s( 9.00%)p 2.34( 21.05%)d 1.80( 16.18%) f 5.80( 52.22%)g 0.17( 1.55%) 474. (0.00001) RY (18) N 6 s( 21.16%)p 1.69( 35.79%)d 1.50( 31.81%) f 0.44( 9.40%)g 0.09( 1.85%) 475. (0.00001) RY (19) N 6 s( 22.52%)p 0.41( 9.24%)d 1.58( 35.58%) f 1.41( 31.73%)g 0.04( 0.93%) 476. (0.00001) RY (20) N 6 s( 4.33%)p 6.98( 30.18%)d 9.80( 42.39%) f 5.14( 22.24%)g 0.20( 0.86%) 477. (0.00000) RY (21) N 6 s( 42.63%)p 0.30( 12.66%)d 0.49( 21.00%) f 0.48( 20.28%)g 0.08( 3.44%) 478. (0.00000) RY (22) N 6 s( 3.28%)p 2.36( 7.74%)d 6.80( 22.29%) f19.10( 62.61%)g 1.25( 4.09%) 479. (0.00000) RY (23) N 6 s( 0.90%)p 1.79( 1.60%)d50.08( 44.89%) f27.86( 24.98%)g30.82( 27.63%) 480. (0.00000) RY (24) N 6 s( 1.26%)p 1.81( 2.29%)d19.14( 24.19%) f47.82( 60.45%)g 9.34( 11.80%) 481. (0.00000) RY (25) N 6 s( 7.31%)p 2.22( 16.25%)d 0.90( 6.59%) f 6.00( 43.88%)g 3.55( 25.98%) 482. (0.00000) RY (26) N 6 s( 11.68%)p 0.36( 4.23%)d 0.56( 6.59%) f 2.89( 33.71%)g 3.75( 43.80%) 483. (0.00000) RY (27) N 6 s( 8.49%)p 0.28( 2.38%)d 1.13( 9.57%) f 6.97( 59.23%)g 2.39( 20.33%) 484. (0.00000) RY (28) N 6 s( 9.80%)p 0.28( 2.77%)d 0.75( 7.34%) f 3.12( 30.54%)g 5.06( 49.55%) 485. (0.00000) RY (29) N 6 s( 13.83%)p 1.59( 21.99%)d 1.74( 24.06%) f 2.17( 29.97%)g 0.73( 10.15%) 486. (0.00000) RY (30) N 6 s( 49.11%)p 0.27( 13.31%)d 0.19( 9.49%) f 0.52( 25.75%)g 0.05( 2.34%) 487. (0.00000) RY (31) N 6 s( 9.74%)p 1.65( 16.04%)d 0.48( 4.63%) f 5.41( 52.66%)g 1.74( 16.92%) 488. (0.00000) RY (32) N 6 s( 5.54%)p 6.30( 34.88%)d 5.48( 30.34%) f 4.56( 25.25%)g 0.72( 3.99%) 489. (0.00000) RY (33) N 6 s( 4.56%)p 6.51( 29.71%)d 3.89( 17.74%) f 9.70( 44.25%)g 0.82( 3.74%) 490. (0.00000) RY (34) N 6 s( 2.03%)p14.03( 28.54%)d10.31( 20.97%) f22.18( 45.11%)g 1.65( 3.35%) 491. (0.00000) RY (35) N 6 s( 2.05%)p 9.81( 20.14%)d11.02( 22.62%) f25.18( 51.70%)g 1.70( 3.49%) 492. (0.00000) RY (36) N 6 s( 93.82%)p 0.00( 0.02%)d 0.01( 0.69%) f 0.01( 1.19%)g 0.05( 4.28%) 493. (0.00000) RY (37) N 6 s( 4.89%)p 0.07( 0.33%)d 0.78( 3.84%) f 1.49( 7.28%)g17.10( 83.66%) 494. (0.00000) RY (38) N 6 s( 3.63%)p 0.09( 0.32%)d 3.58( 13.00%) f 2.53( 9.20%)g20.32( 73.84%) 495. (0.00000) RY (39) N 6 s( 2.30%)p 0.38( 0.87%)d 2.72( 6.24%) f 7.30( 16.77%)g32.15( 73.83%) 496. (0.00000) RY (40) N 6 s( 2.28%)p 0.43( 0.99%)d 8.84( 20.20%) f 9.55( 21.80%)g23.96( 54.72%) 497. (0.00000) RY (41) N 6 s( 8.56%)p 0.09( 0.73%)d 1.19( 10.22%) f 2.21( 18.90%)g 7.19( 61.58%) 498. (0.00000) RY (42) N 6 s( 11.29%)p 0.07( 0.74%)d 2.37( 26.76%) f 3.92( 44.22%)g 1.50( 16.98%) 499. (0.00000) RY (43) N 6 s( 0.34%)p 1.28( 0.43%)d56.10( 18.93%) f63.56( 21.45%)g99.99( 58.85%) 500. (0.00000) RY (44) N 6 s( 0.92%)p 4.55( 4.20%)d32.70( 30.16%) f42.88( 39.55%)g27.29( 25.17%) 501. (0.00000) RY (45) N 6 s( 2.40%)p 0.31( 0.75%)d 8.67( 20.84%) f17.53( 42.13%)g14.10( 33.88%) 502. (0.00000) RY (46) N 6 s( 4.62%)p 0.05( 0.23%)d13.77( 63.65%) f 5.36( 24.75%)g 1.46( 6.75%) 503. (0.00000) RY (47) N 6 s( 23.75%)p 0.07( 1.61%)d 1.24( 29.50%) f 1.13( 26.84%)g 0.77( 18.30%) 504. (0.00000) RY (48) N 6 s( 0.37%)p 8.83( 3.25%)d60.40( 22.20%) f99.99( 49.77%)g66.41( 24.41%) 505. (0.00000) RY (49) N 6 s( 0.13%)p 8.47( 1.13%)d99.99( 25.21%) f99.99( 53.44%)g99.99( 20.09%) 506. (0.00000) RY (50) N 6 s( 1.04%)p 2.50( 2.60%)d22.16( 23.06%) f29.58( 30.79%)g40.83( 42.50%) 507. (0.00000) RY (51) N 6 s( 0.65%)p 1.26( 0.82%)d75.96( 49.18%) f46.27( 29.95%)g29.98( 19.41%) 508. (0.00000) RY (52) N 6 s( 0.44%)p 2.38( 1.04%)d88.18( 38.69%) f41.99( 18.42%)g94.36( 41.40%) 509. (0.00396) RY ( 1) N 7 s( 13.31%)p 6.41( 85.27%)d 0.09( 1.26%) f 0.01( 0.15%)g 0.00( 0.00%) 0.0000 0.0100 0.3645 0.0136 -0.0022 -0.0027 0.0003 -0.0278 0.5368 0.1254 0.0021 -0.0171 0.7039 0.0438 0.0004 -0.0012 -0.2243 0.0082 -0.0038 -0.0678 -0.0414 0.0002 -0.0010 0.0152 0.0004 0.0169 -0.0233 -0.0014 -0.0228 -0.0589 0.0012 0.0211 0.0277 0.0022 -0.0238 0.0130 0.0126 -0.0043 0.0173 -0.0014 -0.0037 0.0064 -0.0046 0.0019 -0.0039 0.0014 -0.0146 -0.0016 -0.0020 -0.0005 0.0015 0.0017 0.0017 -0.0014 0.0033 0.0037 -0.0013 510. (0.00275) RY ( 2) N 7 s( 0.14%)p99.99( 97.35%)d16.79( 2.34%) f 1.23( 0.17%)g 0.05( 0.01%) 0.0000 0.0024 0.0319 -0.0169 0.0086 -0.0025 -0.0001 -0.0064 -0.2720 -0.0175 0.0082 0.0054 0.4559 -0.0738 -0.0060 0.0141 0.8180 -0.1274 -0.0104 0.0118 0.0568 -0.0013 -0.0342 0.0954 0.0012 0.0038 -0.0413 -0.0050 -0.0160 -0.0331 0.0015 -0.0365 0.0728 -0.0001 -0.0066 -0.0061 -0.0072 0.0088 0.0049 0.0034 -0.0179 0.0142 -0.0052 -0.0012 0.0034 0.0021 -0.0290 0.0076 0.0066 0.0000 0.0035 0.0003 0.0017 -0.0032 -0.0012 0.0005 0.0005 511. (0.00195) RY ( 3) N 7 s( 0.54%)p99.99( 95.29%)d 7.03( 3.83%) f 0.60( 0.32%)g 0.03( 0.01%) 0.0000 0.0003 0.0736 -0.0050 -0.0006 -0.0015 0.0000 -0.0016 0.7274 -0.0447 -0.0028 -0.0149 -0.4299 0.0490 0.0123 0.0094 0.4794 -0.0627 -0.0186 -0.0028 -0.0036 0.0021 0.0325 -0.0639 -0.0024 -0.0431 0.1292 0.0070 0.0278 0.0351 -0.0009 0.0091 0.1114 0.0029 -0.0120 0.0020 -0.0080 0.0096 -0.0119 0.0046 0.0242 -0.0180 -0.0105 0.0119 0.0090 -0.0001 -0.0380 0.0090 0.0040 0.0071 -0.0029 0.0018 0.0031 0.0053 0.0038 -0.0002 -0.0043 512. (0.00059) RY ( 4) N 7 s( 58.11%)p 0.44( 25.48%)d 0.27( 15.49%) f 0.02( 0.88%)g 0.00( 0.04%) 0.0000 -0.0101 0.7616 -0.0263 -0.0185 0.0007 0.0006 -0.0040 -0.2300 0.3142 -0.0129 -0.0137 -0.2520 0.1499 -0.0060 0.0034 0.0724 0.1067 0.0129 -0.1217 0.2098 -0.0072 -0.0764 0.0956 -0.0042 -0.0586 0.1014 0.0003 -0.1189 0.0164 0.0011 0.1043 -0.2050 0.0041 0.0711 -0.0265 -0.0184 0.0137 -0.0196 0.0072 0.0363 -0.0027 0.0089 0.0046 -0.0071 0.0081 0.0210 -0.0092 0.0031 -0.0087 -0.0078 -0.0055 -0.0084 -0.0015 -0.0090 -0.0044 0.0032 513. (0.00033) RY ( 5) N 7 s( 0.36%)p 5.62( 2.00%)d99.99( 95.74%) f 5.05( 1.80%)g 0.29( 0.10%) 0.0000 -0.0032 0.0585 0.0013 -0.0109 0.0031 -0.0002 0.0063 0.0451 0.0601 -0.0150 -0.0066 -0.0555 -0.0772 0.0162 -0.0038 0.0059 -0.0663 -0.0178 0.1496 -0.1697 0.0011 -0.0231 0.1695 0.0124 0.3005 -0.4734 -0.0060 -0.4031 0.6215 -0.0049 0.0786 0.0858 -0.0026 0.0006 0.0075 -0.0156 -0.0112 -0.0645 0.0345 0.0532 -0.0161 0.0010 -0.0045 -0.0689 0.0631 -0.0144 0.0130 0.0053 -0.0074 0.0127 0.0066 0.0054 0.0228 0.0000 0.0119 0.0072 514. (0.00029) RY ( 6) N 7 s( 3.55%)p 2.34( 8.32%)d24.10( 85.46%) f 0.72( 2.56%)g 0.03( 0.12%) 0.0000 -0.0009 0.1852 0.0327 0.0001 0.0088 0.0003 -0.0017 -0.1061 0.0551 -0.0193 0.0005 -0.0464 0.0898 -0.0430 -0.0152 -0.0495 -0.2318 0.0003 0.0021 0.2769 0.0071 0.4311 -0.4561 0.0173 0.2514 -0.2459 0.0105 0.1351 -0.0946 0.0118 -0.1023 0.4712 0.0084 -0.0058 0.0322 -0.0838 0.0168 -0.0339 -0.0052 0.0528 -0.0124 0.0859 -0.0530 0.0306 -0.0170 0.0402 0.0062 0.0109 0.0034 0.0043 0.0069 0.0174 -0.0106 -0.0183 -0.0104 0.0122 515. (0.00023) RY ( 7) N 7 s( 0.99%)p59.42( 59.07%)d38.68( 38.45%) f 1.43( 1.42%)g 0.06( 0.06%) 0.0000 0.0016 0.0979 -0.0023 0.0165 0.0082 0.0005 -0.0136 -0.0329 -0.4112 0.0376 0.0086 -0.0131 0.5597 -0.0548 -0.0047 -0.0068 -0.3186 0.0311 -0.1873 -0.1719 -0.0013 0.0101 0.2378 -0.0063 0.1995 -0.1646 -0.0033 0.3660 0.0199 -0.0079 0.1470 -0.2007 -0.0034 -0.0036 0.0073 -0.0447 0.0044 -0.0036 -0.0220 0.0567 0.0193 -0.0659 -0.0028 -0.0355 -0.0009 -0.0491 -0.0024 -0.0078 0.0087 -0.0070 -0.0041 -0.0002 0.0143 0.0108 -0.0059 -0.0066 516. (0.00020) RY ( 8) N 7 s( 6.76%)p 9.96( 67.34%)d 3.52( 23.83%) f 0.30( 2.00%)g 0.01( 0.07%) 0.0000 -0.0019 0.2557 0.0195 0.0405 0.0137 0.0014 0.0025 -0.0432 -0.1523 -0.0193 -0.0028 -0.0480 -0.4948 -0.0071 -0.0051 -0.0807 -0.6269 0.0347 0.1584 -0.2777 0.0020 0.0453 -0.1047 -0.0263 0.0543 0.2479 0.0091 -0.0507 -0.0726 0.0059 -0.0510 -0.2176 -0.0083 -0.0060 0.0269 -0.0127 -0.0360 -0.0243 -0.0110 0.0592 -0.0537 -0.0418 -0.0019 -0.0646 0.0344 0.0590 -0.0112 -0.0121 -0.0124 -0.0102 -0.0066 -0.0042 0.0096 -0.0076 0.0003 0.0082 517. (0.00016) RY ( 9) N 7 s( 5.90%)p 5.18( 30.55%)d 9.39( 55.33%) f 1.36( 8.02%)g 0.03( 0.20%) 0.0000 0.0031 0.2385 -0.0427 0.0154 -0.0021 0.0008 -0.0018 0.0224 -0.5194 -0.0478 0.0004 -0.0180 -0.0391 -0.0570 0.0251 -0.0248 0.1469 -0.0708 0.1167 0.1539 -0.0135 -0.3962 -0.1169 0.0072 -0.1767 -0.2536 -0.0079 -0.0023 0.0176 -0.0048 -0.4987 0.0201 0.0126 0.0091 0.0224 0.0705 -0.0359 0.0449 -0.0075 0.0920 -0.0087 0.1272 -0.0543 -0.0191 -0.0038 0.2045 -0.0376 -0.0198 -0.0278 -0.0162 0.0040 -0.0107 0.0007 -0.0146 -0.0072 0.0147 518. (0.00013) RY (10) N 7 s( 0.82%)p53.58( 43.87%)d52.41( 42.91%) f15.02( 12.30%)g 0.13( 0.10%) 0.0000 -0.0007 0.0880 -0.0189 0.0021 -0.0090 0.0018 -0.0068 0.0092 -0.5153 -0.0406 0.0028 0.0663 -0.3297 -0.0102 -0.0161 -0.0499 0.2347 -0.0174 -0.1770 0.3738 -0.0031 0.2573 0.1376 0.0109 0.0655 0.2098 0.0072 0.0145 0.2147 -0.0167 0.2720 0.0608 0.0117 0.0944 -0.0640 -0.1996 0.0525 -0.1594 0.0448 -0.0364 -0.0025 -0.1672 0.0437 -0.0470 -0.0024 -0.0617 0.0526 0.0070 -0.0253 -0.0060 0.0107 0.0071 -0.0007 -0.0040 0.0119 0.0002 519. (0.00008) RY (11) N 7 s( 2.29%)p 3.10( 7.10%)d26.86( 61.45%) f12.51( 28.62%)g 0.24( 0.54%) 520. (0.00006) RY (12) N 7 s( 5.93%)p 1.99( 11.79%)d11.16( 66.20%) f 2.66( 15.80%)g 0.05( 0.28%) 521. (0.00005) RY (13) N 7 s( 0.51%)p 5.77( 2.95%)d99.99( 57.92%) f74.84( 38.26%)g 0.71( 0.36%) 522. (0.00004) RY (14) N 7 s( 2.17%)p 2.22( 4.81%)d28.27( 61.35%) f14.22( 30.86%)g 0.37( 0.81%) 523. (0.00003) RY (15) N 7 s( 0.33%)p30.27( 10.02%)d99.99( 37.76%) f99.99( 51.24%)g 1.97( 0.65%) 524. (0.00002) RY (16) N 7 s( 0.53%)p24.36( 12.81%)d99.99( 64.19%) f41.24( 21.69%)g 1.51( 0.79%) 525. (0.00001) RY (17) N 7 s( 1.00%)p18.21( 18.18%)d59.21( 59.10%) f19.42( 19.39%)g 2.35( 2.34%) 526. (0.00001) RY (18) N 7 s( 46.83%)p 0.30( 13.97%)d 0.16( 7.44%) f 0.63( 29.45%)g 0.05( 2.31%) 527. (0.00001) RY (19) N 7 s( 2.19%)p16.61( 36.38%)d 9.68( 21.20%) f17.86( 39.12%)g 0.50( 1.10%) 528. (0.00001) RY (20) N 7 s( 10.96%)p 1.57( 17.26%)d 4.20( 46.05%) f 2.22( 24.36%)g 0.12( 1.37%) 529. (0.00001) RY (21) N 7 s( 9.29%)p 1.78( 16.53%)d 2.20( 20.48%) f 5.53( 51.39%)g 0.25( 2.31%) 530. (0.00000) RY (22) N 7 s( 31.55%)p 1.48( 46.66%)d 0.10( 3.30%) f 0.53( 16.73%)g 0.06( 1.76%) 531. (0.00000) RY (23) N 7 s( 0.45%)p 1.68( 0.76%)d81.11( 36.62%) f99.99( 50.51%)g25.84( 11.67%) 532. (0.00000) RY (24) N 7 s( 1.52%)p 2.56( 3.88%)d23.22( 35.22%) f19.45( 29.50%)g19.71( 29.89%) 533. (0.00000) RY (25) N 7 s( 10.75%)p 0.46( 5.00%)d 1.43( 15.34%) f 2.41( 25.92%)g 4.00( 42.99%) 534. (0.00000) RY (26) N 7 s( 0.83%)p 1.48( 1.22%)d15.36( 12.72%) f68.79( 56.95%)g34.16( 28.28%) 535. (0.00000) RY (27) N 7 s( 9.23%)p 0.65( 6.04%)d 1.45( 13.34%) f 4.43( 40.90%)g 3.30( 30.49%) 536. (0.00000) RY (28) N 7 s( 22.86%)p 0.18( 4.02%)d 0.28( 6.29%) f 1.03( 23.56%)g 1.89( 43.27%) 537. (0.00000) RY (29) N 7 s( 30.42%)p 0.71( 21.67%)d 0.13( 4.08%) f 1.12( 34.02%)g 0.32( 9.81%) 538. (0.00000) RY (30) N 7 s( 33.36%)p 0.42( 14.10%)d 0.49( 16.50%) f 0.85( 28.47%)g 0.23( 7.58%) 539. (0.00000) RY (31) N 7 s( 6.19%)p 5.69( 35.23%)d 3.09( 19.11%) f 4.77( 29.54%)g 1.60( 9.92%) 540. (0.00000) RY (32) N 7 s( 6.72%)p 4.95( 33.25%)d 2.32( 15.60%) f 6.23( 41.91%)g 0.37( 2.51%) 541. (0.00000) RY (33) N 7 s( 5.98%)p 0.82( 4.92%)d 2.77( 16.57%) f11.82( 70.68%)g 0.31( 1.85%) 542. (0.00000) RY (34) N 7 s( 17.87%)p 0.62( 11.00%)d 0.80( 14.21%) f 2.95( 52.77%)g 0.23( 4.14%) 543. (0.00000) RY (35) N 7 s( 10.21%)p 2.25( 22.94%)d 3.94( 40.27%) f 2.09( 21.33%)g 0.51( 5.24%) 544. (0.00000) RY (36) N 7 s( 91.97%)p 0.00( 0.03%)d 0.00( 0.21%) f 0.05( 4.81%)g 0.03( 2.98%) 545. (0.00000) RY (37) N 7 s( 1.43%)p 0.11( 0.15%)d 4.01( 5.72%) f 9.12( 13.01%)g55.81( 79.68%) 546. (0.00000) RY (38) N 7 s( 3.68%)p 0.30( 1.09%)d 1.09( 4.02%) f 6.75( 24.82%)g18.05( 66.40%) 547. (0.00000) RY (39) N 7 s( 6.17%)p 0.07( 0.41%)d 1.68( 10.35%) f 2.61( 16.12%)g10.85( 66.95%) 548. (0.00000) RY (40) N 7 s( 2.78%)p 0.05( 0.15%)d 5.84( 16.23%) f 6.87( 19.09%)g22.21( 61.74%) 549. (0.00000) RY (41) N 7 s( 10.62%)p 0.18( 1.91%)d 0.58( 6.15%) f 3.80( 40.42%)g 3.85( 40.89%) 550. (0.00000) RY (42) N 7 s( 0.79%)p 0.85( 0.67%)d45.73( 36.33%) f24.26( 19.27%)g54.04( 42.93%) 551. (0.00000) RY (43) N 7 s( 1.04%)p 0.60( 0.62%)d 8.10( 8.41%) f30.74( 31.90%)g55.93( 58.03%) 552. (0.00000) RY (44) N 7 s( 1.11%)p 1.88( 2.09%)d34.11( 37.85%) f23.17( 25.71%)g29.96( 33.25%) 553. (0.00000) RY (45) N 7 s( 8.52%)p 0.17( 1.46%)d 2.39( 20.35%) f 6.87( 58.57%)g 1.30( 11.10%) 554. (0.00000) RY (46) N 7 s( 2.15%)p 2.00( 4.30%)d 6.21( 13.37%) f20.35( 43.81%)g16.89( 36.37%) 555. (0.00000) RY (47) N 7 s( 0.54%)p 3.09( 1.67%)d66.08( 35.72%) f83.45( 45.11%)g31.36( 16.95%) 556. (0.00000) RY (48) N 7 s( 1.80%)p 1.18( 2.12%)d22.60( 40.66%) f15.06( 27.08%)g15.76( 28.34%) 557. (0.00000) RY (49) N 7 s( 2.17%)p 1.22( 2.65%)d18.45( 40.10%) f14.85( 32.28%)g10.49( 22.79%) 558. (0.00000) RY (50) N 7 s( 3.43%)p 0.41( 1.42%)d 9.85( 33.84%) f 8.71( 29.91%)g 9.14( 31.39%) 559. (0.00000) RY (51) N 7 s( 1.08%)p 1.35( 1.46%)d40.79( 44.12%) f33.03( 35.73%)g16.28( 17.61%) 560. (0.00000) RY (52) N 7 s( 0.26%)p 4.38( 1.15%)d99.99( 29.30%) f99.99( 29.69%)g99.99( 39.60%) 561. (0.00240) RY ( 1) O 8 s( 1.16%)p82.78( 96.20%)d 2.13( 2.48%) f 0.13( 0.16%)g 0.00( 0.00%) 0.0000 -0.0008 0.1077 0.0051 -0.0024 -0.0004 -0.0001 0.0001 0.0990 0.0025 -0.0015 0.0204 -0.9741 -0.0272 0.0024 -0.0043 0.0412 -0.0230 0.0060 0.0998 -0.0136 0.0015 -0.0041 0.0087 -0.0009 -0.0762 -0.0916 0.0046 -0.0084 0.0010 0.0004 0.0140 0.0066 0.0010 0.0016 0.0014 0.0033 0.0008 -0.0261 -0.0172 0.0011 -0.0007 0.0234 -0.0010 0.0027 -0.0007 -0.0031 0.0004 -0.0006 0.0006 -0.0046 0.0001 0.0008 0.0000 0.0001 0.0000 0.0000 562. (0.00202) RY ( 2) O 8 s( 30.97%)p 2.11( 65.44%)d 0.11( 3.30%) f 0.01( 0.28%)g 0.00( 0.00%) 0.0000 -0.0027 0.5561 0.0198 -0.0086 -0.0023 0.0000 -0.0029 0.7238 0.0014 -0.0036 -0.0019 0.1514 0.0071 -0.0011 -0.0288 0.3139 -0.0884 0.0213 -0.0084 -0.0033 0.0003 0.0063 0.0704 -0.0043 0.0071 0.0125 -0.0014 -0.0415 0.0487 -0.0011 0.1466 0.0456 0.0057 0.0356 0.0097 0.0208 0.0105 0.0007 0.0026 0.0287 0.0010 -0.0046 -0.0004 0.0005 -0.0014 0.0017 -0.0004 -0.0001 0.0052 0.0008 0.0038 -0.0004 -0.0002 -0.0002 -0.0001 -0.0001 563. (0.00137) RY ( 3) O 8 s( 37.78%)p 1.58( 59.55%)d 0.07( 2.49%) f 0.00( 0.18%)g 0.00( 0.01%) 0.0000 -0.0071 0.6135 0.0364 0.0024 -0.0005 0.0005 0.0210 -0.6637 0.0402 0.0026 0.0001 0.0201 -0.0012 0.0015 -0.0164 0.3585 -0.1526 0.0200 -0.0119 0.0061 -0.0007 -0.0686 -0.0660 -0.0031 -0.0067 -0.0002 -0.0010 0.0272 -0.0100 0.0005 0.0813 0.0894 0.0112 -0.0106 0.0266 -0.0262 -0.0159 0.0022 -0.0014 0.0004 0.0008 0.0011 0.0006 -0.0050 0.0006 -0.0024 0.0004 0.0025 -0.0067 -0.0001 0.0004 0.0005 -0.0006 -0.0001 -0.0001 -0.0001 564. (0.00039) RY ( 4) O 8 s( 27.59%)p 2.47( 68.17%)d 0.14( 3.94%) f 0.01( 0.28%)g 0.00( 0.02%) 0.0000 0.0002 0.5211 -0.0638 0.0095 -0.0127 -0.0009 0.0089 -0.0212 -0.0479 0.0128 0.0018 0.0154 -0.0079 0.0023 -0.0133 -0.8198 0.0787 0.0057 -0.0118 0.0038 -0.0010 0.0211 0.0319 0.0039 -0.0040 0.0102 0.0004 -0.0146 0.0174 0.0002 -0.0367 -0.1881 -0.0200 -0.0382 -0.0338 -0.0050 0.0080 -0.0012 0.0030 0.0080 0.0023 0.0034 -0.0004 -0.0006 -0.0004 -0.0010 -0.0001 -0.0124 0.0025 0.0010 0.0014 0.0002 0.0001 0.0001 0.0000 -0.0002 565. (0.00010) RY ( 5) O 8 s( 0.10%)p45.69( 4.57%)d99.99( 93.49%) f17.22( 1.72%)g 1.19( 0.12%) 566. (0.00006) RY ( 6) O 8 s( 0.61%)p26.26( 15.93%)d99.99( 82.20%) f 2.07( 1.26%)g 0.01( 0.01%) 567. (0.00005) RY ( 7) O 8 s( 2.26%)p 5.89( 13.32%)d36.75( 83.12%) f 0.57( 1.29%)g 0.00( 0.01%) 568. (0.00004) RY ( 8) O 8 s( 0.01%)p 1.00( 4.35%)d21.38( 93.06%) f 0.57( 2.46%)g 0.03( 0.12%) 569. (0.00003) RY ( 9) O 8 s( 7.03%)p 1.37( 9.64%)d11.00( 77.38%) f 0.80( 5.66%)g 0.04( 0.29%) 570. (0.00002) RY (10) O 8 s( 1.38%)p40.54( 55.93%)d24.68( 34.05%) f 6.12( 8.45%)g 0.14( 0.20%) 571. (0.00001) RY (11) O 8 s( 6.39%)p 1.74( 11.11%)d 9.55( 61.01%) f 3.28( 20.99%)g 0.08( 0.51%) 572. (0.00001) RY (12) O 8 s( 14.02%)p 3.22( 45.22%)d 1.90( 26.61%) f 0.99( 13.93%)g 0.02( 0.22%) 573. (0.00001) RY (13) O 8 s( 0.18%)p87.31( 15.41%)d99.99( 34.84%) f99.99( 49.24%)g 1.92( 0.34%) 574. (0.00001) RY (14) O 8 s( 22.90%)p 1.21( 27.68%)d 1.71( 39.27%) f 0.43( 9.81%)g 0.01( 0.33%) 575. (0.00001) RY (15) O 8 s( 12.06%)p 2.66( 32.08%)d 3.21( 38.78%) f 1.38( 16.69%)g 0.03( 0.39%) 576. (0.00000) RY (16) O 8 s( 3.34%)p 1.19( 3.97%)d 6.73( 22.48%) f20.77( 69.40%)g 0.24( 0.80%) 577. (0.00000) RY (17) O 8 s( 0.24%)p 2.17( 0.52%)d99.99( 53.36%) f99.99( 31.16%)g60.99( 14.72%) 578. (0.00000) RY (18) O 8 s( 6.78%)p 0.31( 2.11%)d 2.34( 15.87%) f 8.71( 59.08%)g 2.38( 16.16%) 579. (0.00000) RY (19) O 8 s( 18.88%)p 0.01( 0.21%)d 1.72( 32.51%) f 1.57( 29.68%)g 0.99( 18.72%) 580. (0.00000) RY (20) O 8 s( 0.93%)p 1.62( 1.52%)d48.68( 45.49%) f42.10( 39.34%)g13.62( 12.73%) 581. (0.00000) RY (21) O 8 s( 3.54%)p 0.97( 3.42%)d 5.17( 18.28%) f17.21( 60.88%)g 3.92( 13.88%) 582. (0.00000) RY (22) O 8 s( 6.49%)p 0.48( 3.08%)d 4.09( 26.55%) f 6.52( 42.32%)g 3.32( 21.56%) 583. (0.00000) RY (23) O 8 s( 0.63%)p 6.41( 4.03%)d52.55( 33.07%) f54.33( 34.20%)g44.60( 28.07%) 584. (0.00000) RY (24) O 8 s( 0.44%)p23.80( 10.45%)d99.99( 57.96%) f50.70( 22.27%)g20.22( 8.88%) 585. (0.00000) RY (25) O 8 s( 2.51%)p 3.35( 8.40%)d24.66( 61.89%) f 3.13( 7.84%)g 7.71( 19.35%) 586. (0.00000) RY (26) O 8 s( 19.31%)p 0.89( 17.11%)d 1.11( 21.53%) f 1.16( 22.31%)g 1.02( 19.73%) 587. (0.00000) RY (27) O 8 s( 2.16%)p21.28( 45.98%)d 7.67( 16.57%) f12.15( 26.25%)g 4.18( 9.04%) 588. (0.00000) RY (28) O 8 s( 25.43%)p 1.30( 33.05%)d 0.60( 15.28%) f 0.68( 17.18%)g 0.36( 9.06%) 589. (0.00000) RY (29) O 8 s( 0.74%)p74.52( 54.92%)d15.31( 11.29%) f43.15( 31.80%)g 1.71( 1.26%) 590. (0.00000) RY (30) O 8 s( 14.18%)p 2.06( 29.26%)d 1.75( 24.79%) f 2.03( 28.76%)g 0.21( 3.00%) 591. (0.00000) RY (31) O 8 s( 2.00%)p 2.40( 4.80%)d 3.09( 6.17%) f43.46( 86.78%)g 0.13( 0.25%) 592. (0.00000) RY (32) O 8 s( 11.19%)p 1.07( 11.95%)d 2.45( 27.43%) f 4.29( 47.99%)g 0.13( 1.44%) 593. (0.00000) RY (33) O 8 s( 3.68%)p 1.37( 5.05%)d 9.16( 33.70%) f15.55( 57.24%)g 0.09( 0.33%) 594. (0.00000) RY (34) O 8 s( 2.28%)p 7.56( 17.19%)d13.99( 31.83%) f21.20( 48.24%)g 0.20( 0.46%) 595. (0.00000) RY (35) O 8 s( 10.54%)p 0.85( 8.94%)d 2.50( 26.33%) f 4.99( 52.65%)g 0.15( 1.54%) 596. (0.00000) RY (36) O 8 s( 12.12%)p 0.89( 10.75%)d 3.80( 46.09%) f 2.55( 30.85%)g 0.02( 0.19%) 597. (0.00000) RY (37) O 8 s( 10.58%)p 5.16( 54.59%)d 2.08( 22.03%) f 1.19( 12.62%)g 0.02( 0.17%) 598. (0.00000) RY (38) O 8 s( 7.49%)p 2.56( 19.21%)d 4.66( 34.92%) f 5.04( 37.76%)g 0.08( 0.61%) 599. (0.00000) RY (39) O 8 s( 2.49%)p 9.38( 23.38%)d 8.56( 21.34%) f20.97( 52.28%)g 0.21( 0.51%) 600. (0.00000) RY (40) O 8 s( 93.00%)p 0.00( 0.01%)d 0.01( 0.70%) f 0.03( 2.47%)g 0.04( 3.82%) 601. (0.00000) RY (41) O 8 s( 8.09%)p 0.02( 0.13%)d 0.40( 3.26%) f 2.28( 18.45%)g 8.67( 70.07%) 602. (0.00000) RY (42) O 8 s( 1.63%)p 0.08( 0.13%)d 2.44( 3.99%) f11.31( 18.49%)g46.34( 75.76%) 603. (0.00000) RY (43) O 8 s( 1.42%)p 0.04( 0.06%)d 6.90( 9.80%) f31.01( 44.04%)g31.46( 44.68%) 604. (0.00000) RY (44) O 8 s( 6.66%)p 0.00( 0.03%)d 0.57( 3.77%) f 6.09( 40.52%)g 7.37( 49.02%) 605. (0.00000) RY (45) O 8 s( 10.99%)p 0.04( 0.46%)d 0.34( 3.69%) f 0.82( 9.00%)g 6.91( 75.87%) 606. (0.00000) RY (46) O 8 s( 1.16%)p 0.07( 0.08%)d 9.79( 11.37%) f20.63( 23.96%)g54.62( 63.43%) 607. (0.00000) RY (47) O 8 s( 1.01%)p 0.33( 0.33%)d 3.62( 3.67%) f13.63( 13.79%)g80.29( 81.21%) 608. (0.00000) RY (48) O 8 s( 1.88%)p 0.08( 0.15%)d 8.92( 16.75%) f 8.00( 15.01%)g35.29( 66.22%) 609. (0.00000) RY (49) O 8 s( 6.06%)p 0.01( 0.08%)d 2.67( 16.16%) f 2.23( 13.54%)g10.59( 64.17%) 610. (0.00000) RY (50) O 8 s( 15.74%)p 0.00( 0.04%)d 0.95( 15.01%) f 2.39( 37.69%)g 2.00( 31.52%) 611. (0.00000) RY (51) O 8 s( 15.41%)p 0.02( 0.29%)d 0.36( 5.52%) f 2.57( 39.66%)g 2.54( 39.12%) 612. (0.00000) RY (52) O 8 s( 4.49%)p 0.23( 1.04%)d 4.98( 22.34%) f 9.37( 42.03%)g 6.71( 30.10%) 613. (0.00342) RY ( 1) N 9 s( 7.36%)p12.25( 90.20%)d 0.29( 2.11%) f 0.04( 0.32%)g 0.00( 0.01%) 0.0000 0.0065 0.2709 0.0143 -0.0025 -0.0044 0.0004 -0.0101 0.0759 0.0190 -0.0052 -0.0009 0.0882 0.0193 0.0035 -0.0356 0.9408 0.0357 -0.0003 0.0061 0.0092 -0.0034 -0.0383 -0.0717 0.0009 -0.0113 -0.0072 0.0019 0.0054 -0.0107 -0.0007 -0.0824 -0.0849 0.0008 -0.0309 0.0061 -0.0157 -0.0005 -0.0087 -0.0001 -0.0156 0.0074 -0.0128 0.0056 0.0203 -0.0128 0.0288 -0.0063 -0.0041 -0.0036 -0.0012 0.0019 0.0013 -0.0019 -0.0034 -0.0012 -0.0008 614. (0.00167) RY ( 2) N 9 s( 0.12%)p99.99( 94.05%)d44.23( 5.41%) f 3.31( 0.40%)g 0.14( 0.02%) 0.0000 0.0030 0.0265 0.0224 -0.0012 0.0021 0.0002 -0.0169 -0.8366 0.0899 0.0230 -0.0096 -0.4678 0.0413 0.0025 0.0089 0.1006 0.0265 -0.0120 0.0558 0.0159 0.0047 0.0562 -0.0692 -0.0044 0.0135 -0.0270 0.0042 -0.0437 0.1786 0.0085 -0.0519 0.0720 -0.0013 -0.0033 0.0113 0.0256 -0.0194 0.0212 -0.0058 -0.0362 0.0197 -0.0157 -0.0014 -0.0180 0.0105 0.0031 0.0025 -0.0014 0.0051 0.0005 -0.0048 0.0010 -0.0014 -0.0030 0.0049 0.0088 615. (0.00126) RY ( 3) N 9 s( 0.09%)p99.99( 93.91%)d54.64( 5.00%) f10.57( 0.97%)g 0.34( 0.03%) 0.0000 0.0007 0.0164 0.0248 -0.0052 0.0019 0.0002 -0.0082 -0.4736 0.0046 0.0012 0.0193 0.8431 -0.0264 -0.0113 0.0064 -0.0386 -0.0332 -0.0109 -0.0390 0.2096 0.0051 0.0343 -0.0135 -0.0003 -0.0229 0.0102 0.0009 -0.0290 -0.0186 -0.0031 0.0202 0.0301 0.0006 0.0250 0.0026 0.0256 -0.0045 0.0070 0.0015 0.0327 -0.0103 -0.0536 0.0366 0.0022 -0.0080 -0.0496 0.0199 -0.0007 0.0015 0.0037 0.0009 -0.0081 0.0019 0.0025 0.0128 -0.0073 616. (0.00036) RY ( 4) N 9 s( 3.59%)p 1.82( 6.55%)d24.60( 88.43%) f 0.37( 1.33%)g 0.03( 0.09%) 0.0000 -0.0018 0.1873 0.0280 -0.0089 -0.0003 0.0004 -0.0050 -0.0262 0.1817 0.0188 -0.0083 -0.0133 -0.0768 -0.0116 -0.0032 -0.0724 0.1408 -0.0055 0.1115 0.0558 -0.0004 0.0469 -0.0689 0.0016 0.3615 -0.5440 0.0117 0.3034 -0.5171 -0.0229 -0.2028 0.1842 -0.0075 -0.0348 0.0233 0.0179 -0.0170 0.0671 -0.0531 -0.0282 -0.0135 0.0190 -0.0243 -0.0215 0.0105 0.0278 -0.0193 0.0046 0.0111 -0.0117 -0.0161 -0.0073 -0.0136 0.0093 -0.0027 -0.0066 617. (0.00030) RY ( 5) N 9 s( 2.71%)p 1.78( 4.82%)d33.35( 90.34%) f 0.75( 2.04%)g 0.03( 0.09%) 0.0000 -0.0057 0.1527 -0.0608 -0.0050 -0.0033 0.0001 0.0135 0.0578 0.1733 0.0006 -0.0048 -0.0280 -0.1066 -0.0171 -0.0074 -0.0388 0.0172 0.0182 -0.0326 0.3849 0.0127 -0.4743 0.4497 -0.0212 0.1390 -0.3430 0.0062 -0.2146 0.3685 -0.0038 0.0046 -0.0865 0.0003 0.0453 -0.0506 -0.0891 0.0435 0.0347 -0.0332 -0.0499 0.0230 0.0168 -0.0137 0.0111 0.0027 0.0002 0.0068 -0.0050 -0.0057 -0.0127 0.0170 0.0039 0.0041 0.0084 0.0160 -0.0053 618. (0.00022) RY ( 6) N 9 s( 46.31%)p 0.56( 25.78%)d 0.53( 24.74%) f 0.07( 3.09%)g 0.00( 0.08%) 0.0000 -0.0094 0.6759 0.0765 -0.0073 0.0170 0.0005 -0.0065 0.0154 0.1959 0.0094 0.0128 0.0282 0.2147 0.0089 -0.0110 -0.2326 0.3408 -0.0397 -0.1480 -0.1262 -0.0153 0.0604 0.0863 0.0012 -0.2613 0.2176 -0.0037 -0.0055 0.0449 -0.0075 -0.2823 0.0132 -0.0262 0.0795 -0.0401 -0.0547 0.0254 -0.0523 0.0195 0.0753 -0.0213 0.0698 -0.0067 -0.0031 0.0101 0.0661 -0.0258 -0.0007 -0.0030 0.0094 -0.0002 0.0071 0.0160 0.0071 -0.0117 0.0126 619. (0.00016) RY ( 7) N 9 s( 0.17%)p99.99( 45.43%)d99.99( 48.99%) f30.09( 5.23%)g 1.02( 0.18%) 0.0000 0.0008 0.0096 0.0391 0.0036 0.0101 0.0001 -0.0171 0.0258 -0.6020 0.0599 -0.0052 -0.0048 -0.1412 0.0146 0.0017 -0.0481 0.2541 0.0176 0.0059 0.1964 0.0033 0.3906 -0.0498 -0.0054 0.1431 -0.1693 0.0025 -0.0435 0.2503 -0.0094 -0.3392 -0.2593 0.0080 -0.0274 0.0004 -0.1620 0.0191 -0.0046 -0.0118 0.0181 0.0156 -0.0015 0.0178 0.0677 0.0094 0.1297 -0.0485 0.0117 -0.0164 -0.0029 0.0163 -0.0090 -0.0063 0.0169 -0.0140 -0.0223 620. (0.00013) RY ( 8) N 9 s( 2.08%)p33.49( 69.65%)d11.77( 24.48%) f 1.77( 3.69%)g 0.05( 0.10%) 0.0000 -0.0002 0.1329 -0.0498 0.0255 0.0027 0.0020 -0.0085 -0.0512 -0.2971 0.0254 0.0142 -0.0669 0.4985 -0.0778 -0.0002 -0.0140 -0.5860 -0.0451 -0.2338 0.1370 0.0067 0.0288 0.1331 0.0088 -0.2211 -0.2337 0.0008 0.1225 -0.1667 -0.0199 -0.0508 -0.0568 0.0139 0.0796 -0.0233 -0.0677 0.0457 0.0200 -0.0013 -0.0579 -0.0073 0.1105 -0.0266 0.0155 -0.0073 0.0796 0.0014 -0.0011 0.0178 -0.0064 0.0006 0.0133 0.0174 0.0080 0.0007 0.0103 621. (0.00012) RY ( 9) N 9 s( 3.74%)p13.49( 50.46%)d10.83( 40.53%) f 1.36( 5.10%)g 0.04( 0.16%) 0.0000 -0.0031 0.1791 -0.0694 -0.0142 -0.0175 0.0021 -0.0082 -0.0289 -0.1753 -0.0280 -0.0069 0.0281 -0.5053 0.0486 -0.0062 -0.0006 -0.4549 -0.0816 0.1109 -0.2556 -0.0177 -0.0960 0.1453 -0.0015 0.0851 0.1761 -0.0146 0.0142 0.0677 0.0116 -0.3461 0.3655 -0.0162 0.1268 -0.0265 -0.0410 0.0248 0.0204 -0.0070 0.0969 -0.0123 0.0664 -0.0356 -0.0469 0.0499 0.1015 -0.0362 0.0000 0.0223 -0.0039 0.0008 -0.0216 0.0209 0.0077 0.0102 0.0010 622. (0.00011) RY (10) N 9 s( 23.45%)p 0.60( 13.96%)d 2.34( 54.90%) f 0.32( 7.39%)g 0.01( 0.30%) 0.0000 0.0015 0.4790 -0.0607 0.0220 0.0298 0.0001 0.0217 0.0412 -0.3378 -0.0004 -0.0134 -0.0360 0.0308 0.0097 -0.0108 -0.1123 -0.0387 -0.0815 0.3918 0.1325 -0.0050 -0.1580 -0.3507 -0.0115 0.0380 -0.0299 0.0156 -0.0760 0.0642 -0.0075 0.4571 0.0906 -0.0109 -0.0151 0.0544 0.1647 -0.0763 0.0844 -0.0036 0.0945 0.0139 -0.1119 0.0534 -0.0734 0.0195 -0.0014 0.0186 -0.0093 0.0314 0.0066 -0.0217 -0.0198 0.0128 0.0034 0.0272 0.0083 623. (0.00008) RY (11) N 9 s( 2.03%)p 7.66( 15.53%)d31.59( 64.02%) f 8.86( 17.96%)g 0.23( 0.46%) 624. (0.00006) RY (12) N 9 s( 5.11%)p 1.67( 8.54%)d10.67( 54.54%) f 6.12( 31.27%)g 0.11( 0.54%) 625. (0.00004) RY (13) N 9 s( 4.03%)p 5.31( 21.36%)d 8.82( 35.52%) f 9.56( 38.47%)g 0.15( 0.62%) 626. (0.00003) RY (14) N 9 s( 0.74%)p 6.57( 4.84%)d91.33( 67.30%) f35.92( 26.47%)g 0.90( 0.66%) 627. (0.00002) RY (15) N 9 s( 3.79%)p 2.70( 10.23%)d20.31( 76.92%) f 2.22( 8.40%)g 0.17( 0.66%) 628. (0.00001) RY (16) N 9 s( 0.99%)p 5.51( 5.47%)d37.70( 37.45%) f55.59( 55.22%)g 0.87( 0.86%) 629. (0.00001) RY (17) N 9 s( 15.17%)p 0.94( 14.21%)d 1.26( 19.10%) f 3.31( 50.26%)g 0.08( 1.26%) 630. (0.00001) RY (18) N 9 s( 24.23%)p 1.28( 31.13%)d 0.42( 10.16%) f 1.38( 33.46%)g 0.04( 1.01%) 631. (0.00001) RY (19) N 9 s( 3.99%)p 7.97( 31.78%)d 9.25( 36.88%) f 6.42( 25.61%)g 0.44( 1.75%) 632. (0.00001) RY (20) N 9 s( 20.06%)p 1.06( 21.23%)d 1.93( 38.64%) f 0.92( 18.53%)g 0.08( 1.54%) 633. (0.00000) RY (21) N 9 s( 4.17%)p 1.31( 5.47%)d 6.14( 25.63%) f11.45( 47.77%)g 4.06( 16.96%) 634. (0.00000) RY (22) N 9 s( 7.59%)p 0.87( 6.58%)d 3.54( 26.87%) f 3.69( 28.01%)g 4.08( 30.95%) 635. (0.00000) RY (23) N 9 s( 3.26%)p 3.65( 11.90%)d 3.68( 11.99%) f11.38( 37.07%)g10.99( 35.78%) 636. (0.00000) RY (24) N 9 s( 4.48%)p 1.04( 4.67%)d 2.51( 11.24%) f 9.41( 42.14%)g 8.37( 37.47%) 637. (0.00000) RY (25) N 9 s( 4.05%)p 1.23( 4.98%)d 2.10( 8.48%) f 9.80( 39.67%)g10.58( 42.83%) 638. (0.00000) RY (26) N 9 s( 12.30%)p 0.28( 3.40%)d 0.57( 7.03%) f 3.16( 38.86%)g 3.12( 38.42%) 639. (0.00000) RY (27) N 9 s( 17.49%)p 2.20( 38.55%)d 0.60( 10.53%) f 0.95( 16.58%)g 0.96( 16.84%) 640. (0.00000) RY (28) N 9 s( 17.14%)p 1.85( 31.71%)d 0.56( 9.62%) f 2.35( 40.30%)g 0.07( 1.23%) 641. (0.00000) RY (29) N 9 s( 29.83%)p 0.15( 4.39%)d 0.52( 15.58%) f 1.49( 44.39%)g 0.19( 5.80%) 642. (0.00000) RY (30) N 9 s( 1.69%)p23.68( 40.12%)d11.20( 18.97%) f18.68( 31.64%)g 4.47( 7.57%) 643. (0.00000) RY (31) N 9 s( 16.88%)p 1.75( 29.50%)d 0.50( 8.44%) f 2.42( 40.84%)g 0.26( 4.34%) 644. (0.00000) RY (32) N 9 s( 23.20%)p 0.50( 11.60%)d 1.42( 32.87%) f 1.26( 29.19%)g 0.14( 3.14%) 645. (0.00000) RY (33) N 9 s( 20.61%)p 0.11( 2.27%)d 1.07( 22.12%) f 2.40( 49.52%)g 0.27( 5.48%) 646. (0.00000) RY (34) N 9 s( 7.44%)p 1.87( 13.94%)d 4.15( 30.85%) f 6.17( 45.92%)g 0.25( 1.86%) 647. (0.00000) RY (35) N 9 s( 18.29%)p 0.65( 11.91%)d 1.03( 18.86%) f 2.55( 46.60%)g 0.24( 4.34%) 648. (0.00000) RY (36) N 9 s( 94.91%)p 0.00( 0.01%)d 0.00( 0.33%) f 0.02( 2.20%)g 0.03( 2.55%) 649. (0.00000) RY (37) N 9 s( 3.76%)p 0.11( 0.40%)d 0.24( 0.92%) f 3.08( 11.59%)g22.14( 83.33%) 650. (0.00000) RY (38) N 9 s( 1.44%)p 0.23( 0.33%)d 7.40( 10.68%) f 7.47( 10.76%)g53.25( 76.79%) 651. (0.00000) RY (39) N 9 s( 12.12%)p 0.06( 0.74%)d 0.49( 5.95%) f 4.07( 49.31%)g 2.63( 31.88%) 652. (0.00000) RY (40) N 9 s( 2.67%)p 0.08( 0.22%)d 7.24( 19.33%) f 8.00( 21.37%)g21.11( 56.41%) 653. (0.00000) RY (41) N 9 s( 0.50%)p 0.50( 0.25%)d44.46( 22.21%) f84.61( 42.26%)g69.63( 34.78%) 654. (0.00000) RY (42) N 9 s( 0.48%)p 4.04( 1.93%)d 7.19( 3.44%) f44.62( 21.36%)g99.99( 72.79%) 655. (0.00000) RY (43) N 9 s( 0.19%)p 3.22( 0.62%)d99.99( 43.76%) f99.99( 29.64%)g99.99( 25.78%) 656. (0.00000) RY (44) N 9 s( 5.39%)p 0.06( 0.33%)d 5.89( 31.77%) f 3.24( 17.45%)g 8.35( 45.06%) 657. (0.00000) RY (45) N 9 s( 5.71%)p 0.51( 2.90%)d 3.91( 22.36%) f 5.09( 29.06%)g 7.00( 39.97%) 658. (0.00000) RY (46) N 9 s( 4.93%)p 0.17( 0.85%)d 6.91( 34.07%) f 3.71( 18.30%)g 8.49( 41.85%) 659. (0.00000) RY (47) N 9 s( 1.67%)p 2.19( 3.66%)d18.95( 31.65%) f15.14( 25.29%)g22.60( 37.73%) 660. (0.00000) RY (48) N 9 s( 4.91%)p 0.34( 1.66%)d 5.00( 24.55%) f11.35( 55.79%)g 2.66( 13.08%) 661. (0.00000) RY (49) N 9 s( 1.05%)p 3.45( 3.63%)d42.68( 44.90%) f36.81( 38.73%)g11.11( 11.69%) 662. (0.00000) RY (50) N 9 s( 1.26%)p 0.48( 0.60%)d26.05( 32.82%) f36.31( 45.73%)g15.55( 19.59%) 663. (0.00000) RY (51) N 9 s( 0.58%)p 0.54( 0.31%)d84.51( 49.03%) f43.40( 25.18%)g42.92( 24.90%) 664. (0.00000) RY (52) N 9 s( 0.23%)p 8.05( 1.86%)d99.99( 37.34%) f99.99( 42.19%)g79.70( 18.38%) 665. (0.00150) RY ( 1) C 10 s( 5.31%)p15.48( 82.23%)d 1.66( 8.80%) f 0.66( 3.51%)g 0.03( 0.15%) 0.0000 -0.0026 0.2301 -0.0082 -0.0061 -0.0064 0.0007 0.0260 -0.8489 0.1765 -0.0150 -0.0048 0.2576 -0.0402 0.0080 -0.0075 0.0355 -0.0076 -0.0089 -0.1737 0.1381 0.0103 -0.0830 0.0470 -0.0084 -0.1040 -0.0064 -0.0023 0.0577 0.0327 -0.0015 0.0035 0.1184 0.0142 -0.0121 -0.0077 -0.1589 0.0563 -0.0100 -0.0001 -0.0091 -0.0028 -0.0663 -0.0050 0.0285 -0.0237 0.0219 0.0032 0.0059 -0.0168 -0.0006 0.0113 0.0003 0.0296 -0.0062 -0.0044 -0.0121 666. (0.00125) RY ( 2) C 10 s( 17.42%)p 2.95( 51.41%)d 1.68( 29.32%) f 0.10( 1.68%)g 0.01( 0.17%) 0.0000 -0.0033 0.4172 0.0122 -0.0052 0.0019 -0.0007 -0.0085 0.3303 0.0599 0.0087 -0.0202 0.5785 -0.0389 0.0521 -0.0028 0.2436 0.0477 -0.0169 0.0212 -0.0503 0.0015 -0.0353 -0.0253 -0.0084 -0.1303 0.1416 -0.0067 -0.0523 -0.3410 -0.0132 -0.1696 0.3208 0.0189 0.0003 -0.0413 0.0541 -0.0131 -0.0300 0.0075 0.0043 -0.0182 0.0224 -0.0073 -0.0132 0.0069 -0.0970 0.0227 0.0316 -0.0109 -0.0110 -0.0075 0.0117 -0.0049 0.0034 0.0138 0.0025 667. (0.00075) RY ( 3) C 10 s( 19.68%)p 2.87( 56.53%)d 1.02( 20.13%) f 0.17( 3.41%)g 0.01( 0.25%) 0.0000 0.0005 0.4436 0.0004 0.0050 -0.0019 -0.0012 0.0028 0.1077 0.2622 -0.0101 -0.0091 -0.4799 -0.1237 0.0261 0.0134 0.4623 0.1565 0.0055 -0.1689 -0.0684 0.0068 -0.1701 0.2574 0.0001 -0.1502 -0.0136 0.0059 -0.0084 0.1274 0.0067 -0.0263 -0.1818 -0.0073 0.0260 -0.0285 -0.0396 0.0337 0.1318 -0.0300 0.0142 -0.0238 0.0756 -0.0618 -0.0184 0.0011 0.0242 -0.0201 0.0226 -0.0010 0.0175 0.0013 0.0361 0.0016 0.0067 -0.0158 -0.0096 668. (0.00053) RY ( 4) C 10 s( 5.77%)p 9.68( 55.87%)d 5.82( 33.61%) f 0.74( 4.28%)g 0.08( 0.47%) 0.0000 -0.0012 0.2395 -0.0094 0.0155 -0.0070 -0.0007 0.0001 0.0348 0.1535 0.0097 -0.0075 -0.1497 -0.1280 0.0302 -0.0172 -0.6882 -0.1417 0.0112 -0.0101 -0.0947 0.0018 -0.1291 0.4802 0.0009 0.0690 0.0088 -0.0181 -0.0618 -0.2278 -0.0124 -0.0613 0.1199 0.0227 0.0016 0.0108 0.0170 0.0191 -0.0511 0.0358 0.0046 0.0164 0.1570 -0.0807 -0.0234 0.0091 -0.0778 0.0045 -0.0063 0.0206 -0.0195 -0.0100 0.0412 -0.0078 -0.0418 0.0092 -0.0124 669. (0.00031) RY ( 5) C 10 s( 8.77%)p 2.91( 25.54%)d 5.96( 52.26%) f 1.24( 10.90%)g 0.29( 2.54%) 0.0000 0.0025 0.2917 -0.0241 -0.0445 0.0048 0.0000 -0.0051 0.0660 -0.3772 -0.0126 0.0133 0.1947 0.2013 -0.0175 -0.0261 -0.0605 -0.1373 0.0805 0.1542 0.0441 -0.0186 0.1331 0.2709 0.0064 -0.3173 -0.1110 -0.0679 0.1559 0.3407 -0.0004 0.3768 -0.0662 0.0320 0.2520 -0.0466 0.0209 -0.0009 -0.0462 -0.0518 0.0060 -0.0039 0.1319 -0.0337 -0.0250 0.0146 0.1364 0.0058 -0.0249 0.0506 0.1401 0.0331 -0.0106 -0.0311 0.0150 -0.0125 -0.0039 670. (0.00018) RY ( 6) C 10 s( 15.47%)p 1.38( 21.34%)d 3.02( 46.67%) f 0.98( 15.10%)g 0.09( 1.42%) 0.0000 0.0001 0.3908 -0.0339 0.0263 -0.0105 0.0000 0.0032 0.0664 -0.0605 -0.0166 -0.0071 -0.3191 -0.1348 0.0259 -0.0139 -0.2743 0.0187 0.0923 -0.0514 0.2108 -0.0020 0.1603 -0.5398 0.0050 -0.1519 0.0982 0.0299 -0.0877 -0.0422 -0.0083 0.1672 0.1765 -0.0164 0.0564 -0.0581 -0.0968 -0.0021 -0.0380 -0.0338 0.2093 -0.0309 -0.2286 0.1065 0.1498 -0.0324 0.0083 -0.0245 -0.0065 -0.0239 0.0693 0.0080 -0.0808 0.0277 0.0188 -0.0324 0.0077 671. (0.00013) RY ( 7) C 10 s( 9.55%)p 3.81( 36.36%)d 2.30( 21.92%) f 3.22( 30.70%)g 0.15( 1.46%) 0.0000 0.0038 0.3059 0.0203 -0.0383 0.0011 0.0027 0.0042 -0.0674 -0.5197 -0.0634 -0.0039 -0.1647 0.0473 -0.0089 0.0207 0.1581 -0.0988 -0.1426 -0.0621 -0.0718 0.0063 -0.0494 0.0018 -0.0104 0.4323 0.0023 -0.0657 0.0131 -0.0376 -0.0089 0.0210 0.1124 0.0415 -0.2975 0.1870 -0.0935 0.0356 -0.2504 0.0884 -0.2817 0.1175 0.0052 -0.0132 0.0827 -0.0216 -0.0371 0.0317 -0.0211 0.0433 -0.0631 0.0717 -0.0292 0.0099 -0.0442 -0.0010 0.0169 672. (0.00009) RY ( 8) C 10 s( 0.88%)p42.01( 36.83%)d52.22( 45.78%) f17.60( 15.43%)g 1.22( 1.07%) 673. (0.00008) RY ( 9) C 10 s( 6.62%)p 2.40( 15.93%)d 9.40( 62.25%) f 2.12( 14.04%)g 0.17( 1.15%) 674. (0.00007) RY (10) C 10 s( 0.50%)p63.81( 31.90%)d84.42( 42.21%) f47.75( 23.87%)g 3.04( 1.52%) 675. (0.00005) RY (11) C 10 s( 2.23%)p 6.42( 14.33%)d20.49( 45.72%) f15.75( 35.14%)g 1.15( 2.57%) 676. (0.00003) RY (12) C 10 s( 0.23%)p23.70( 5.35%)d99.99( 77.68%) f65.48( 14.78%)g 8.69( 1.96%) 677. (0.00003) RY (13) C 10 s( 13.31%)p 2.86( 38.12%)d 2.28( 30.40%) f 1.16( 15.48%)g 0.20( 2.69%) 678. (0.00002) RY (14) C 10 s( 0.90%)p28.32( 25.58%)d57.71( 52.12%) f20.12( 18.17%)g 3.58( 3.23%) 679. (0.00001) RY (15) C 10 s( 0.76%)p12.68( 9.63%)d59.33( 45.09%) f47.36( 35.99%)g11.22( 8.53%) 680. (0.00001) RY (16) C 10 s( 0.99%)p 3.32( 3.28%)d22.64( 22.35%) f68.69( 67.83%)g 5.62( 5.55%) 681. (0.00001) RY (17) C 10 s( 4.92%)p 2.98( 14.65%)d 8.70( 42.78%) f 5.42( 26.66%)g 2.23( 10.99%) 682. (0.00001) RY (18) C 10 s( 11.62%)p 1.37( 15.91%)d 3.41( 39.63%) f 2.49( 28.89%)g 0.34( 3.95%) 683. (0.00000) RY (19) C 10 s( 5.48%)p 2.07( 11.35%)d 8.02( 43.96%) f 6.35( 34.82%)g 0.80( 4.38%) 684. (0.00000) RY (20) C 10 s( 8.80%)p 1.18( 10.34%)d 2.31( 20.30%) f 5.47( 48.17%)g 1.41( 12.39%) 685. (0.00000) RY (21) C 10 s( 38.05%)p 0.29( 10.94%)d 0.68( 26.03%) f 0.46( 17.41%)g 0.20( 7.58%) 686. (0.00000) RY (22) C 10 s( 5.32%)p 1.67( 8.88%)d 7.83( 41.68%) f 5.21( 27.73%)g 3.08( 16.38%) 687. (0.00001) RY (23) C 10 s( 7.95%)p 3.52( 27.96%)d 4.22( 33.53%) f 3.46( 27.50%)g 0.38( 3.06%) 688. (0.00000) RY (24) C 10 s( 3.20%)p 7.68( 24.58%)d 6.91( 22.09%) f 8.26( 26.43%)g 7.41( 23.69%) 689. (0.00000) RY (25) C 10 s( 23.06%)p 0.12( 2.87%)d 1.04( 24.02%) f 1.57( 36.15%)g 0.60( 13.91%) 690. (0.00000) RY (26) C 10 s( 10.98%)p 1.91( 21.01%)d 2.62( 28.79%) f 2.02( 22.14%)g 1.55( 17.08%) 691. (0.00000) RY (27) C 10 s( 4.81%)p 1.73( 8.30%)d 3.78( 18.16%) f 4.46( 21.44%)g 9.83( 47.29%) 692. (0.00000) RY (28) C 10 s( 1.82%)p17.17( 31.31%)d 8.84( 16.12%) f13.31( 24.27%)g14.52( 26.48%) 693. (0.00000) RY (29) C 10 s( 11.13%)p 1.51( 16.81%)d 2.77( 30.79%) f 2.15( 23.97%)g 1.56( 17.31%) 694. (0.00000) RY (30) C 10 s( 14.19%)p 0.69( 9.77%)d 1.15( 16.34%) f 2.34( 33.24%)g 1.87( 26.46%) 695. (0.00000) RY (31) C 10 s( 5.00%)p 1.01( 5.04%)d 4.05( 20.26%) f 7.34( 36.71%)g 6.60( 32.99%) 696. (0.00000) RY (32) C 10 s( 10.97%)p 0.57( 6.27%)d 1.40( 15.36%) f 2.13( 23.36%)g 4.02( 44.05%) 697. (0.00000) RY (33) C 10 s( 1.99%)p17.51( 34.84%)d 7.13( 14.18%) f14.26( 28.38%)g10.36( 20.61%) 698. (0.00000) RY (34) C 10 s( 25.87%)p 0.41( 10.52%)d 1.65( 42.67%) f 0.40( 10.24%)g 0.41( 10.71%) 699. (0.00000) RY (35) C 10 s( 8.03%)p 1.91( 15.31%)d 4.57( 36.68%) f 3.56( 28.59%)g 1.42( 11.39%) 700. (0.00000) RY (36) C 10 s( 5.65%)p 2.06( 11.67%)d 4.75( 26.85%) f 6.49( 36.65%)g 3.40( 19.19%) 701. (0.00000) RY (37) C 10 s( 0.64%)p14.56( 9.36%)d59.84( 38.46%) f51.13( 32.87%)g29.05( 18.67%) 702. (0.00000) RY (38) C 10 s( 77.55%)p 0.00( 0.24%)d 0.03( 2.16%) f 0.15( 11.59%)g 0.11( 8.46%) 703. (0.00000) RY (39) C 10 s( 14.21%)p 0.03( 0.46%)d 0.09( 1.29%) f 3.95( 56.12%)g 1.97( 27.92%) 704. (0.00000) RY (40) C 10 s( 2.91%)p 0.85( 2.47%)d 3.59( 10.44%) f 8.34( 24.24%)g20.63( 59.95%) 705. (0.00000) RY (41) C 10 s( 0.44%)p15.27( 6.79%)d73.43( 32.65%) f99.99( 52.31%)g17.57( 7.81%) 706. (0.00000) RY (42) C 10 s( 9.38%)p 0.99( 9.31%)d 1.15( 10.75%) f 3.26( 30.63%)g 4.25( 39.92%) 707. (0.00000) RY (43) C 10 s( 9.05%)p 0.85( 7.68%)d 2.12( 19.18%) f 3.55( 32.15%)g 3.53( 31.94%) 708. (0.00000) RY (44) C 10 s( 11.23%)p 0.96( 10.76%)d 1.89( 21.25%) f 3.49( 39.24%)g 1.56( 17.52%) 709. (0.00000) RY (45) C 10 s( 5.19%)p 0.03( 0.17%)d 2.89( 15.02%) f 6.98( 36.25%)g 8.35( 43.36%) 710. (0.00000) RY (46) C 10 s( 11.21%)p 0.71( 7.91%)d 0.36( 3.98%) f 2.99( 33.55%)g 3.87( 43.34%) 711. (0.00000) RY (47) C 10 s( 12.45%)p 0.13( 1.67%)d 1.48( 18.41%) f 3.80( 47.29%)g 1.62( 20.18%) 712. (0.00000) RY (48) C 10 s( 3.99%)p 0.81( 3.23%)d 2.07( 8.27%) f 3.59( 14.30%)g17.60( 70.21%) 713. (0.00000) RY (49) C 10 s( 5.05%)p 3.44( 17.39%)d 5.64( 28.48%) f 5.45( 27.51%)g 4.27( 21.57%) 714. (0.00000) RY (50) C 10 s( 1.98%)p 1.77( 3.51%)d10.50( 20.78%) f22.59( 44.69%)g14.68( 29.04%) 715. (0.00000) RY (51) C 10 s( 9.50%)p 0.23( 2.16%)d 4.85( 46.07%) f 2.00( 19.01%)g 2.45( 23.26%) 716. (0.00000) RY (52) C 10 s( 8.07%)p 1.09( 8.81%)d 3.21( 25.89%) f 3.11( 25.07%)g 3.98( 32.16%) 717. (0.00086) RY ( 1) H 11 s( 94.81%)p 0.05( 4.93%)d 0.00( 0.23%) f 0.00( 0.03%) 0.0013 0.9737 0.0002 -0.0006 -0.2004 -0.0435 -0.0527 0.0244 -0.0085 -0.0168 0.0569 0.0157 -0.0096 0.0181 0.0101 0.0275 -0.0037 0.0208 -0.0018 -0.0113 0.0055 -0.0211 -0.0058 -0.0087 -0.0026 0.0015 0.0055 0.0081 0.0074 -0.0066 718. (0.00023) RY ( 2) H 11 s( 2.21%)p33.48( 73.87%)d10.45( 23.06%) f 0.39( 0.86%) 0.0012 0.1421 -0.0291 0.0318 0.4950 0.1902 -0.0599 -0.6398 -0.1404 0.0593 -0.1384 -0.0459 0.0100 -0.0654 0.0389 -0.1097 0.0118 0.0857 0.0068 0.4279 -0.0495 0.1406 -0.0038 0.0048 -0.0062 0.0211 -0.0138 -0.0062 0.0780 0.0428 719. (0.00017) RY ( 3) H 11 s( 2.77%)p22.96( 63.66%)d11.00( 30.49%) f 1.11( 3.08%) -0.0039 0.0370 0.1621 -0.0074 -0.1468 0.1157 -0.0057 0.0455 0.0724 -0.0617 -0.7572 -0.1153 0.0617 0.1024 0.0153 -0.4674 0.0407 -0.2524 0.0339 -0.0812 0.0083 -0.0491 -0.0114 0.1114 -0.0023 0.0002 -0.0474 -0.1231 -0.0299 0.0107 720. (0.00006) RY ( 4) H 11 s( 79.98%)p 0.07( 5.89%)d 0.16( 13.11%) f 0.01( 1.02%) 721. (0.00005) RY ( 5) H 11 s( 3.67%)p17.71( 64.94%)d 8.03( 29.44%) f 0.53( 1.95%) 722. (0.00004) RY ( 6) H 11 s( 2.84%)p20.53( 58.24%)d12.73( 36.13%) f 0.99( 2.80%) 723. (0.00003) RY ( 7) H 11 s( 3.47%)p21.98( 76.27%)d 3.77( 13.08%) f 2.07( 7.18%) 724. (0.00002) RY ( 8) H 11 s( 0.91%)p56.22( 51.12%)d48.57( 44.17%) f 4.18( 3.80%) 725. (0.00001) RY ( 9) H 11 s( 1.78%)p19.54( 34.73%)d33.46( 59.49%) f 2.25( 4.00%) 726. (0.00001) RY (10) H 11 s( 11.93%)p 4.26( 50.85%)d 2.87( 34.27%) f 0.25( 2.95%) 727. (0.00001) RY (11) H 11 s( 1.08%)p44.30( 47.69%)d44.03( 47.40%) f 3.56( 3.83%) 728. (0.00000) RY (12) H 11 s( 1.88%)p 7.68( 14.46%)d10.66( 20.08%) f33.75( 63.57%) 729. (0.00000) RY (13) H 11 s( 0.45%)p12.01( 5.41%)d24.17( 10.89%) f99.99( 83.25%) 730. (0.00000) RY (14) H 11 s( 1.53%)p29.29( 44.83%)d 8.18( 12.51%) f26.87( 41.13%) 731. (0.00000) RY (15) H 11 s( 1.90%)p11.24( 21.30%)d25.06( 47.49%) f15.47( 29.32%) 732. (0.00000) RY (16) H 11 s( 4.05%)p12.49( 50.62%)d 3.61( 14.65%) f 7.57( 30.68%) 733. (0.00000) RY (17) H 11 s( 17.74%)p 0.68( 12.09%)d 1.83( 32.50%) f 2.12( 37.68%) 734. (0.00000) RY (18) H 11 s( 8.52%)p 2.22( 18.94%)d 6.99( 59.54%) f 1.53( 13.00%) 735. (0.00000) RY (19) H 11 s( 49.09%)p 0.38( 18.45%)d 0.56( 27.46%) f 0.10( 4.99%) 736. (0.00000) RY (20) H 11 s( 2.86%)p21.71( 62.17%)d11.01( 31.53%) f 1.20( 3.43%) 737. (0.00000) RY (21) H 11 s( 0.04%)p51.06( 2.16%)d99.99( 72.03%) f99.99( 25.77%) 738. (0.00000) RY (22) H 11 s( 0.10%)p24.12( 2.44%)d99.99( 68.93%) f99.99( 28.53%) 739. (0.00000) RY (23) H 11 s( 0.06%)p99.99( 6.52%)d99.99( 47.46%) f99.99( 45.96%) 740. (0.00000) RY (24) H 11 s( 0.09%)p46.26( 4.00%)d99.99( 40.93%) f99.99( 54.99%) 741. (0.00000) RY (25) H 11 s( 0.03%)p99.99( 4.68%)d99.99( 42.51%) f99.99( 52.78%) 742. (0.00000) RY (26) H 11 s( 1.12%)p 8.92( 10.03%)d50.44( 56.71%) f28.59( 32.14%) 743. (0.00000) RY (27) H 11 s( 0.09%)p67.52( 6.24%)d99.99( 47.89%) f99.99( 45.77%) 744. (0.00000) RY (28) H 11 s( 4.70%)p12.78( 60.11%)d 4.10( 19.28%) f 3.38( 15.90%) 745. (0.00000) RY (29) H 11 s( 0.36%)p64.83( 23.32%)d46.55( 16.74%) f99.99( 59.58%) 746. (0.00053) RY ( 1) H 12 s( 87.96%)p 0.13( 11.29%)d 0.01( 0.63%) f 0.00( 0.12%) -0.0034 0.9379 -0.0038 -0.0001 0.2175 -0.0097 0.0433 -0.1675 -0.1151 -0.0622 0.0691 0.1170 -0.0025 -0.0523 -0.0232 -0.0310 0.0070 -0.0379 -0.0048 -0.0066 0.0132 -0.0086 -0.0151 -0.0059 0.0255 -0.0091 0.0010 -0.0023 0.0051 0.0205 747. (0.00016) RY ( 2) H 12 s( 7.05%)p 6.79( 47.82%)d 6.10( 43.01%) f 0.30( 2.12%) -0.0024 0.0191 0.2619 -0.0385 0.3240 0.0781 -0.1641 0.5273 0.1570 -0.1908 -0.0212 -0.0233 0.0071 -0.1767 0.0297 0.0074 0.0030 -0.1630 0.0068 -0.5893 0.0610 -0.1425 -0.0041 0.0316 -0.0258 -0.0143 0.0164 0.0315 0.1235 -0.0535 748. (0.00012) RY ( 3) H 12 s( 6.37%)p 5.58( 35.51%)d 8.47( 53.92%) f 0.66( 4.20%) -0.0014 0.0402 0.2489 0.0112 -0.0290 -0.1056 0.0348 -0.1312 0.0443 0.0261 -0.5195 -0.0078 0.2282 -0.0658 -0.0215 0.6747 -0.0450 -0.2507 0.0399 0.0663 -0.0082 0.0881 -0.0214 0.1286 -0.0256 0.0277 -0.0617 0.1422 -0.0011 0.0074 749. (0.00007) RY ( 4) H 12 s( 60.25%)p 0.29( 17.32%)d 0.35( 20.79%) f 0.03( 1.64%) 750. (0.00004) RY ( 5) H 12 s( 11.86%)p 6.58( 78.07%)d 0.74( 8.80%) f 0.11( 1.28%) 751. (0.00002) RY ( 6) H 12 s( 1.07%)p65.91( 70.64%)d25.06( 26.86%) f 1.34( 1.43%) 752. (0.00001) RY ( 7) H 12 s( 1.66%)p31.97( 53.18%)d23.20( 38.58%) f 3.95( 6.57%) 753. (0.00001) RY ( 8) H 12 s( 21.82%)p 1.47( 32.14%)d 1.98( 43.21%) f 0.13( 2.83%) 754. (0.00001) RY ( 9) H 12 s( 4.40%)p19.05( 83.86%)d 1.77( 7.78%) f 0.90( 3.95%) 755. (0.00000) RY (10) H 12 s( 1.03%)p36.39( 37.50%)d51.79( 53.38%) f 7.85( 8.09%) 756. (0.00000) RY (11) H 12 s( 0.41%)p61.64( 25.43%)d17.69( 7.30%) f99.99( 66.87%) 757. (0.00000) RY (12) H 12 s( 3.76%)p 8.64( 32.50%)d 5.18( 19.48%) f11.76( 44.26%) 758. (0.00000) RY (13) H 12 s( 0.41%)p55.37( 22.73%)d66.02( 27.11%) f99.99( 49.75%) 759. (0.00000) RY (14) H 12 s( 0.20%)p99.99( 22.00%)d99.99( 20.59%) f99.99( 57.20%) 760. (0.00000) RY (15) H 12 s( 0.13%)p99.99( 20.13%)d99.99( 28.82%) f99.99( 50.92%) 761. (0.00000) RY (16) H 12 s( 5.78%)p 9.36( 54.12%)d 2.16( 12.48%) f 4.78( 27.62%) 762. (0.00000) RY (17) H 12 s( 20.53%)p 1.48( 30.29%)d 1.89( 38.81%) f 0.51( 10.37%) 763. (0.00000) RY (18) H 12 s( 0.43%)p99.99( 54.52%)d58.40( 25.16%) f46.15( 19.88%) 764. (0.00000) RY (19) H 12 s( 1.25%)p25.25( 31.50%)d48.58( 60.60%) f 5.34( 6.66%) 765. (0.00000) RY (20) H 12 s( 34.50%)p 0.64( 22.14%)d 0.69( 23.91%) f 0.56( 19.46%) 766. (0.00000) RY (21) H 12 s( 1.17%)p45.53( 53.36%)d26.33( 30.86%) f12.46( 14.60%) 767. (0.00000) RY (22) H 12 s( 26.88%)p 1.03( 27.76%)d 1.17( 31.58%) f 0.51( 13.78%) 768. (0.00000) RY (23) H 12 s( 0.08%)p71.77( 5.80%)d99.99( 81.81%) f99.99( 12.30%) 769. (0.00000) RY (24) H 12 s( 0.01%)p99.99( 5.17%)d99.99( 67.66%) f99.99( 27.16%) 770. (0.00000) RY (25) H 12 s( 0.06%)p41.71( 2.44%)d99.99( 70.87%) f99.99( 26.63%) 771. (0.00000) RY (26) H 12 s( 0.31%)p 7.42( 2.28%)d99.99( 74.43%) f74.68( 22.97%) 772. (0.00000) RY (27) H 12 s( 0.03%)p46.77( 1.62%)d99.99( 36.80%) f99.99( 61.55%) 773. (0.00000) RY (28) H 12 s( 0.42%)p12.89( 5.36%)d60.11( 25.02%) f99.99( 69.21%) 774. (0.00000) RY (29) H 12 s( 0.25%)p53.41( 13.45%)d78.34( 19.73%) f99.99( 66.57%) 775. (0.00162) RY ( 1) C 13 s( 34.15%)p 1.36( 46.60%)d 0.53( 18.07%) f 0.03( 1.05%)g 0.00( 0.13%) 0.0000 -0.0046 0.5843 0.0017 -0.0102 -0.0045 -0.0004 -0.0009 0.0639 0.0424 -0.0093 -0.0012 -0.1426 -0.0315 0.0172 0.0231 -0.6410 0.1624 -0.0252 -0.0213 0.1318 -0.0275 0.1625 0.1809 0.0065 -0.2073 -0.1009 0.0043 0.0438 0.0907 0.0006 0.0979 0.1728 -0.0127 0.0098 -0.0195 -0.0174 0.0241 -0.0348 -0.0198 0.0064 0.0055 0.0552 -0.0462 -0.0249 0.0190 -0.0324 0.0168 0.0132 0.0112 -0.0008 0.0003 0.0186 0.0160 0.0149 -0.0119 0.0057 776. (0.00126) RY ( 2) C 13 s( 2.32%)p35.59( 82.71%)d 5.16( 11.98%) f 1.22( 2.84%)g 0.06( 0.14%) 0.0000 0.0035 0.1518 0.0130 -0.0017 0.0000 -0.0002 0.0156 -0.6778 0.0265 -0.0238 0.0115 -0.5419 0.0032 -0.0150 -0.0101 0.2664 0.0325 -0.0060 0.0649 0.0744 -0.0206 0.0541 0.2030 0.0036 0.0059 0.0726 -0.0020 0.1672 0.1567 -0.0050 -0.0448 -0.0750 -0.0014 0.0234 -0.0102 -0.0502 0.0080 0.0091 -0.0173 -0.0095 0.0096 -0.1017 0.0297 -0.0195 0.0276 0.1005 -0.0459 0.0085 0.0139 -0.0139 0.0107 0.0157 -0.0137 -0.0141 0.0018 0.0151 777. (0.00053) RY ( 3) C 13 s( 7.97%)p 8.78( 69.95%)d 2.24( 17.86%) f 0.46( 3.67%)g 0.07( 0.56%) 0.0000 0.0020 0.2819 0.0069 -0.0120 0.0042 0.0007 0.0125 0.5049 0.1379 0.0232 -0.0091 -0.5450 -0.0991 -0.0082 -0.0058 0.3426 0.0205 -0.0043 -0.1774 -0.0473 0.0072 0.0877 -0.2777 0.0058 -0.0816 -0.0297 -0.0061 -0.0617 -0.1215 0.0051 -0.1110 -0.1463 0.0046 0.0696 -0.0465 0.1096 -0.0225 0.0664 -0.0246 0.0750 -0.0197 0.0623 -0.0383 -0.0016 -0.0121 0.0243 -0.0074 0.0000 -0.0006 -0.0504 0.0392 -0.0253 0.0206 0.0084 0.0186 -0.0025 778. (0.00045) RY ( 4) C 13 s( 13.77%)p 2.83( 38.97%)d 2.61( 35.90%) f 0.79( 10.87%)g 0.04( 0.50%) 0.0000 -0.0011 0.3694 -0.0239 0.0245 0.0000 -0.0018 0.0081 -0.0322 0.0773 -0.0133 0.0118 0.4064 0.0763 -0.0313 0.0076 0.3973 0.2267 -0.0318 0.1366 0.1101 -0.0233 0.1917 0.2979 0.0025 -0.1006 -0.0867 0.0026 -0.1471 -0.3898 -0.0099 -0.0967 -0.0379 0.0110 0.0715 -0.0539 -0.1758 0.0506 0.1367 -0.0494 0.0705 -0.0401 -0.0465 0.0076 0.1602 -0.0517 0.0913 0.0246 0.0047 0.0160 -0.0222 0.0005 0.0441 -0.0240 -0.0371 0.0154 -0.0082 779. (0.00029) RY ( 5) C 13 s( 4.34%)p 7.82( 33.98%)d10.53( 45.71%) f 3.48( 15.12%)g 0.19( 0.84%) 0.0000 -0.0023 0.2044 0.0166 0.0234 -0.0285 0.0013 -0.0138 -0.2338 0.2178 0.0833 0.0180 0.3720 -0.0297 -0.0767 0.0070 0.1977 0.2122 -0.0302 -0.3283 -0.0153 0.0285 0.0612 -0.4215 -0.0145 -0.1388 0.0230 0.0091 0.2541 0.2650 0.0011 -0.0077 0.1085 0.0119 -0.0157 -0.0092 0.1689 -0.0519 0.0230 -0.0203 -0.1772 0.0317 0.2184 -0.0878 -0.1411 0.0956 0.0167 -0.0391 -0.0180 -0.0158 -0.0118 -0.0060 -0.0553 0.0607 0.0106 -0.0058 0.0277 780. (0.00024) RY ( 6) C 13 s( 1.43%)p15.72( 22.51%)d37.90( 54.28%) f13.92( 19.94%)g 1.29( 1.84%) 0.0000 -0.0005 0.1177 0.0051 0.0208 0.0025 0.0011 0.0245 0.2616 0.0525 -0.0857 -0.0133 -0.0063 -0.0366 0.0623 0.0092 0.2649 0.2640 -0.0240 0.3855 -0.3329 0.0016 -0.0564 0.0869 -0.0265 0.0749 0.0319 0.0394 0.1541 0.3564 0.0116 0.2507 0.2230 0.0176 -0.2356 0.0892 -0.0861 -0.0039 -0.2871 0.0509 -0.0917 0.0272 -0.0940 0.0527 0.1481 -0.0195 0.0065 0.0185 0.0375 0.0180 0.0727 0.0233 0.0561 -0.0130 0.0240 -0.0827 -0.0103 781. (0.00018) RY ( 7) C 13 s( 7.38%)p 3.83( 28.23%)d 7.24( 53.44%) f 1.13( 8.34%)g 0.35( 2.61%) 0.0000 0.0073 0.2611 -0.0537 -0.0475 0.0207 -0.0014 0.0005 0.1094 -0.2967 -0.0225 0.0131 0.0195 0.1399 -0.0257 0.0013 0.1706 -0.3614 -0.0360 -0.1565 -0.0421 -0.1018 -0.2241 0.1710 0.0302 0.1090 0.1344 -0.0211 0.0279 0.1237 0.0067 -0.2986 0.5307 -0.0054 -0.0336 0.0228 -0.0839 -0.0019 0.2212 0.0183 -0.0775 -0.0042 0.0061 0.0193 -0.1147 0.0150 -0.0741 -0.0110 -0.0646 0.0005 0.0159 -0.0129 -0.0943 0.0192 0.0076 0.1099 -0.0120 782. (0.00009) RY ( 8) C 13 s( 0.86%)p30.26( 26.11%)d74.53( 64.32%) f 9.41( 8.12%)g 0.68( 0.58%) 783. (0.00007) RY ( 9) C 13 s( 5.42%)p 0.57( 3.11%)d12.21( 66.17%) f 4.31( 23.35%)g 0.36( 1.95%) 784. (0.00005) RY (10) C 13 s( 3.14%)p 2.06( 6.48%)d15.06( 47.27%) f13.39( 42.00%)g 0.36( 1.11%) 785. (0.00004) RY (11) C 13 s( 0.83%)p26.01( 21.70%)d68.12( 56.83%) f22.17( 18.50%)g 2.55( 2.13%) 786. (0.00003) RY (12) C 13 s( 12.39%)p 0.82( 10.10%)d 3.99( 49.47%) f 2.05( 25.41%)g 0.21( 2.62%) 787. (0.00002) RY (13) C 13 s( 3.67%)p18.52( 68.07%)d 5.21( 19.14%) f 2.09( 7.68%)g 0.39( 1.43%) 788. (0.00002) RY (14) C 13 s( 5.94%)p 3.00( 17.82%)d 6.42( 38.13%) f 5.83( 34.63%)g 0.59( 3.48%) 789. (0.00001) RY (15) C 13 s( 6.64%)p 2.85( 18.92%)d 7.25( 48.15%) f 3.52( 23.39%)g 0.44( 2.90%) 790. (0.00001) RY (16) C 13 s( 4.16%)p 2.41( 10.02%)d 9.10( 37.83%) f 9.95( 41.36%)g 1.60( 6.63%) 791. (0.00001) RY (17) C 13 s( 1.51%)p10.95( 16.58%)d23.42( 35.48%) f25.11( 38.03%)g 5.54( 8.39%) 792. (0.00001) RY (18) C 13 s( 6.26%)p 3.77( 23.63%)d 5.16( 32.31%) f 5.80( 36.34%)g 0.23( 1.46%) 793. (0.00001) RY (19) C 13 s( 13.75%)p 0.61( 8.37%)d 1.28( 17.57%) f 3.92( 53.95%)g 0.46( 6.35%) 794. (0.00000) RY (20) C 13 s( 4.70%)p 5.19( 24.41%)d 4.40( 20.67%) f 3.03( 14.24%)g 7.65( 35.97%) 795. (0.00000) RY (21) C 13 s( 6.45%)p 2.24( 14.44%)d 2.21( 14.24%) f 6.43( 41.48%)g 3.63( 23.41%) 796. (0.00000) RY (22) C 13 s( 30.20%)p 0.12( 3.48%)d 0.54( 16.36%) f 0.73( 21.99%)g 0.93( 27.97%) 797. (0.00000) RY (23) C 13 s( 6.88%)p 3.13( 21.53%)d 2.35( 16.20%) f 1.33( 9.12%)g 6.72( 46.27%) 798. (0.00000) RY (24) C 13 s( 12.32%)p 0.10( 1.24%)d 2.59( 31.88%) f 2.96( 36.47%)g 1.47( 18.10%) 799. (0.00000) RY (25) C 13 s( 29.06%)p 0.07( 1.96%)d 0.91( 26.53%) f 0.89( 25.91%)g 0.57( 16.54%) 800. (0.00000) RY (26) C 13 s( 10.84%)p 0.44( 4.78%)d 2.43( 26.36%) f 4.32( 46.88%)g 1.03( 11.14%) 801. (0.00000) RY (27) C 13 s( 2.31%)p 7.86( 18.15%)d15.24( 35.21%) f12.47( 28.81%)g 6.72( 15.52%) 802. (0.00000) RY (28) C 13 s( 4.75%)p 5.38( 25.57%)d 5.96( 28.33%) f 4.46( 21.22%)g 4.23( 20.12%) 803. (0.00000) RY (29) C 13 s( 8.62%)p 2.36( 20.34%)d 3.15( 27.15%) f 3.65( 31.44%)g 1.44( 12.45%) 804. (0.00000) RY (30) C 13 s( 19.37%)p 0.45( 8.81%)d 1.52( 29.53%) f 1.71( 33.03%)g 0.48( 9.26%) 805. (0.00000) RY (31) C 13 s( 6.97%)p 2.94( 20.48%)d 2.74( 19.07%) f 1.78( 12.39%)g 5.89( 41.09%) 806. (0.00000) RY (32) C 13 s( 3.64%)p 4.03( 14.66%)d 9.39( 34.13%) f 9.17( 33.34%)g 3.91( 14.23%) 807. (0.00000) RY (33) C 13 s( 4.01%)p 3.90( 15.62%)d 8.89( 35.61%) f 5.26( 21.08%)g 5.91( 23.69%) 808. (0.00000) RY (34) C 13 s( 6.69%)p 4.72( 31.60%)d 4.26( 28.53%) f 3.15( 21.05%)g 1.81( 12.12%) 809. (0.00000) RY (35) C 13 s( 15.17%)p 1.63( 24.78%)d 2.27( 34.42%) f 1.12( 16.95%)g 0.57( 8.68%) 810. (0.00000) RY (36) C 13 s( 18.47%)p 0.94( 17.30%)d 2.10( 38.73%) f 1.22( 22.54%)g 0.16( 2.96%) 811. (0.00000) RY (37) C 13 s( 19.44%)p 1.22( 23.77%)d 1.32( 25.70%) f 1.04( 20.24%)g 0.56( 10.85%) 812. (0.00000) RY (38) C 13 s( 81.62%)p 0.02( 1.30%)d 0.06( 4.79%) f 0.03( 2.53%)g 0.12( 9.75%) 813. (0.00000) RY (39) C 13 s( 5.50%)p 0.80( 4.40%)d 4.37( 24.06%) f 7.86( 43.25%)g 4.14( 22.79%) 814. (0.00000) RY (40) C 13 s( 1.53%)p 0.17( 0.26%)d 3.97( 6.06%) f23.98( 36.60%)g36.40( 55.55%) 815. (0.00000) RY (41) C 13 s( 8.06%)p 0.51( 4.13%)d 3.95( 31.82%) f 2.21( 17.80%)g 4.74( 38.18%) 816. (0.00000) RY (42) C 13 s( 4.17%)p 0.19( 0.80%)d 2.82( 11.73%) f13.84( 57.68%)g 6.15( 25.62%) 817. (0.00000) RY (43) C 13 s( 2.76%)p 2.41( 6.65%)d12.15( 33.54%) f 9.38( 25.89%)g11.29( 31.15%) 818. (0.00000) RY (44) C 13 s( 1.37%)p 2.87( 3.94%)d 7.71( 10.58%) f22.68( 31.14%)g38.58( 52.96%) 819. (0.00000) RY (45) C 13 s( 3.69%)p 1.88( 6.95%)d 9.38( 34.65%) f10.21( 37.70%)g 4.60( 17.01%) 820. (0.00000) RY (46) C 13 s( 14.23%)p 0.13( 1.79%)d 0.28( 3.98%) f 5.06( 72.01%)g 0.56( 8.00%) 821. (0.00000) RY (47) C 13 s( 1.24%)p 0.42( 0.52%)d19.41( 23.97%) f32.98( 40.75%)g27.13( 33.52%) 822. (0.00000) RY (48) C 13 s( 2.01%)p 1.68( 3.37%)d 7.13( 14.31%) f16.89( 33.86%)g23.17( 46.47%) 823. (0.00000) RY (49) C 13 s( 4.94%)p 0.74( 3.66%)d 2.15( 10.63%) f 8.78( 43.37%)g 7.58( 37.41%) 824. (0.00000) RY (50) C 13 s( 4.41%)p 1.00( 4.42%)d 2.83( 12.48%) f 7.04( 31.04%)g10.81( 47.66%) 825. (0.00000) RY (51) C 13 s( 16.45%)p 0.11( 1.80%)d 0.58( 9.58%) f 1.59( 26.08%)g 2.80( 46.10%) 826. (0.00000) RY (52) C 13 s( 2.28%)p 4.24( 9.66%)d12.72( 28.97%) f12.03( 27.40%)g13.91( 31.69%) 827. (0.00040) RY ( 1) H 14 s( 88.25%)p 0.11( 9.60%)d 0.02( 1.97%) f 0.00( 0.17%) -0.0021 0.9387 -0.0372 -0.0038 0.2408 0.1092 0.0631 0.0071 -0.0584 0.0260 -0.1202 0.0470 0.0360 0.0540 0.0214 0.1058 -0.0062 -0.0501 -0.0085 -0.0337 0.0213 0.0280 -0.0136 -0.0089 0.0029 0.0102 -0.0086 0.0061 0.0280 -0.0251 828. (0.00018) RY ( 2) H 14 s( 6.67%)p 9.01( 60.11%)d 4.85( 32.40%) f 0.12( 0.82%) -0.0006 0.1842 0.1809 0.0094 -0.0968 -0.1209 0.0572 0.0337 -0.0692 0.0025 0.7099 0.2144 -0.1342 -0.0099 0.0323 -0.5149 0.0707 -0.0955 0.0300 0.0677 0.0067 -0.1951 -0.0015 -0.0406 0.0360 0.0271 0.0478 0.0341 -0.0262 -0.0196 829. (0.00014) RY ( 3) H 14 s( 2.75%)p16.37( 44.98%)d17.46( 47.98%) f 1.56( 4.30%) -0.0027 0.0993 0.1263 0.0405 -0.2329 -0.1828 0.0837 0.5728 0.0097 -0.1130 -0.0694 -0.0647 0.0715 -0.2913 0.0559 0.1545 -0.0013 0.0289 0.0071 0.6046 -0.0357 0.0117 -0.0079 0.0242 0.0297 -0.0540 -0.0363 0.0190 -0.1920 0.0037 830. (0.00012) RY ( 4) H 14 s( 70.59%)p 0.28( 19.98%)d 0.13( 8.91%) f 0.01( 0.51%) 0.0012 0.0739 0.8369 0.0092 -0.1093 -0.2724 -0.0774 -0.0320 0.2100 0.1137 -0.1266 -0.1832 -0.0045 0.1997 -0.0026 0.0873 0.0146 0.0388 -0.0002 -0.1942 0.0307 -0.0352 -0.0032 0.0131 -0.0171 0.0052 -0.0260 -0.0295 0.0551 -0.0086 831. (0.00004) RY ( 5) H 14 s( 12.05%)p 6.24( 75.13%)d 0.96( 11.62%) f 0.10( 1.20%) 832. (0.00002) RY ( 6) H 14 s( 1.12%)p68.56( 76.48%)d16.48( 18.38%) f 3.60( 4.02%) 833. (0.00002) RY ( 7) H 14 s( 3.24%)p16.02( 51.87%)d13.50( 43.71%) f 0.37( 1.18%) 834. (0.00001) RY ( 8) H 14 s( 3.60%)p15.21( 54.72%)d 9.37( 33.71%) f 2.21( 7.96%) 835. (0.00001) RY ( 9) H 14 s( 1.89%)p16.11( 30.49%)d31.05( 58.78%) f 4.67( 8.83%) 836. (0.00000) RY (10) H 14 s( 11.06%)p 5.45( 60.22%)d 2.50( 27.64%) f 0.10( 1.08%) 837. (0.00000) RY (11) H 14 s( 0.62%)p28.12( 17.34%)d99.99( 76.11%) f 9.61( 5.93%) 838. (0.00000) RY (12) H 14 s( 1.95%)p28.27( 55.09%)d19.77( 38.52%) f 2.28( 4.44%) 839. (0.00000) RY (13) H 14 s( 0.09%)p99.99( 43.99%)d99.99( 15.80%) f99.99( 40.12%) 840. (0.00000) RY (14) H 14 s( 1.43%)p25.62( 36.71%)d 7.82( 11.21%) f35.36( 50.65%) 841. (0.00000) RY (15) H 14 s( 1.08%)p22.19( 24.06%)d12.32( 13.36%) f56.71( 61.49%) 842. (0.00000) RY (16) H 14 s( 1.01%)p18.57( 18.67%)d15.56( 15.65%) f64.31( 64.67%) 843. (0.00000) RY (17) H 14 s( 0.07%)p99.99( 29.15%)d99.99( 31.14%) f99.99( 39.63%) 844. (0.00000) RY (18) H 14 s( 0.08%)p99.99( 43.06%)d99.99( 33.63%) f99.99( 23.23%) 845. (0.00000) RY (19) H 14 s( 50.40%)p 0.38( 18.94%)d 0.31( 15.72%) f 0.30( 14.93%) 846. (0.00000) RY (20) H 14 s( 18.80%)p 1.23( 23.11%)d 2.21( 41.63%) f 0.88( 16.46%) 847. (0.00000) RY (21) H 14 s( 18.57%)p 2.24( 41.60%)d 1.22( 22.68%) f 0.92( 17.16%) 848. (0.00000) RY (22) H 14 s( 0.00%)p 1.00( 0.43%)d99.99( 51.10%) f99.99( 48.46%) 849. (0.00000) RY (23) H 14 s( 0.23%)p 8.89( 2.05%)d99.99( 82.63%) f65.27( 15.08%) 850. (0.00000) RY (24) H 14 s( 0.00%)p 1.00( 2.23%)d37.66( 84.16%) f 6.09( 13.60%) 851. (0.00000) RY (25) H 14 s( 0.47%)p30.70( 14.56%)d65.22( 30.93%) f99.99( 54.03%) 852. (0.00000) RY (26) H 14 s( 1.02%)p 3.13( 3.20%)d49.53( 50.73%) f43.98( 45.04%) 853. (0.00000) RY (27) H 14 s( 0.26%)p40.71( 10.47%)d99.99( 50.61%) f99.99( 38.67%) 854. (0.00000) RY (28) H 14 s( 1.76%)p 0.57( 1.01%)d13.27( 23.29%) f42.12( 73.94%) 855. (0.00000) RY (29) H 14 s( 1.01%)p30.23( 30.68%)d25.59( 25.96%) f41.74( 42.35%) 856. (0.00046) RY ( 1) H 15 s( 83.05%)p 0.18( 15.20%)d 0.02( 1.48%) f 0.00( 0.27%) -0.0056 0.9112 -0.0137 -0.0030 0.0090 0.1545 0.0188 -0.2132 -0.0953 -0.0038 0.2345 0.1120 0.0750 -0.0147 0.0121 -0.0164 -0.0153 -0.0183 -0.0311 0.0893 -0.0061 0.0664 0.0132 -0.0100 0.0294 0.0196 -0.0095 -0.0320 -0.0066 0.0137 857. (0.00015) RY ( 2) H 15 s( 14.33%)p 3.62( 51.84%)d 2.27( 32.45%) f 0.10( 1.39%) -0.0009 0.0092 0.3783 0.0094 -0.5331 -0.1486 0.1342 -0.2867 -0.0054 0.1133 -0.2994 -0.0677 0.0696 -0.1597 0.0330 0.3524 -0.0263 0.0308 -0.0145 0.1486 -0.0092 0.3847 -0.0411 -0.0817 -0.0505 0.0230 -0.0062 0.0604 0.0204 0.0052 858. (0.00013) RY ( 3) H 15 s( 3.73%)p11.67( 43.58%)d13.11( 48.95%) f 1.00( 3.74%) -0.0011 0.1298 0.1365 0.0432 -0.2834 0.0652 0.1193 0.4916 0.1053 -0.1605 0.2181 -0.1041 -0.0062 -0.0265 0.0147 0.3724 -0.0380 -0.3664 0.0176 -0.4391 0.0269 -0.1349 0.0465 0.0589 -0.0836 0.0711 0.1389 0.0335 -0.0228 -0.0310 859. (0.00009) RY ( 4) H 15 s( 68.53%)p 0.14( 9.70%)d 0.29( 20.12%) f 0.02( 1.65%) 860. (0.00003) RY ( 5) H 15 s( 3.17%)p28.09( 89.13%)d 2.18( 6.91%) f 0.25( 0.79%) 861. (0.00002) RY ( 6) H 15 s( 4.54%)p15.88( 72.07%)d 4.96( 22.51%) f 0.19( 0.88%) 862. (0.00001) RY ( 7) H 15 s( 1.16%)p38.65( 44.83%)d43.21( 50.12%) f 3.36( 3.90%) 863. (0.00001) RY ( 8) H 15 s( 10.15%)p 5.94( 60.32%)d 2.73( 27.68%) f 0.18( 1.85%) 864. (0.00001) RY ( 9) H 15 s( 13.66%)p 2.41( 32.97%)d 3.53( 48.24%) f 0.38( 5.13%) 865. (0.00000) RY (10) H 15 s( 2.46%)p16.44( 40.51%)d18.74( 46.18%) f 4.40( 10.84%) 866. (0.00000) RY (11) H 15 s( 5.37%)p11.05( 59.40%)d 5.13( 27.59%) f 1.42( 7.63%) 867. (0.00000) RY (12) H 15 s( 0.35%)p55.85( 19.79%)d73.34( 26.00%) f99.99( 53.85%) 868. (0.00000) RY (13) H 15 s( 0.42%)p72.39( 30.41%)d33.77( 14.19%) f99.99( 54.98%) 869. (0.00000) RY (14) H 15 s( 4.50%)p 7.87( 35.43%)d 6.66( 29.98%) f 6.68( 30.08%) 870. (0.00000) RY (15) H 15 s( 0.20%)p81.52( 15.94%)d75.57( 14.78%) f99.99( 69.09%) 871. (0.00000) RY (16) H 15 s( 5.71%)p 8.43( 48.17%)d 3.95( 22.55%) f 4.12( 23.57%) 872. (0.00000) RY (17) H 15 s( 23.42%)p 1.19( 27.94%)d 0.57( 13.38%) f 1.51( 35.26%) 873. (0.00000) RY (18) H 15 s( 0.45%)p36.19( 16.18%)d82.75( 36.99%) f99.99( 46.39%) 874. (0.00000) RY (19) H 15 s( 19.53%)p 2.21( 43.22%)d 1.08( 21.19%) f 0.82( 16.07%) 875. (0.00000) RY (20) H 15 s( 15.34%)p 3.00( 45.96%)d 2.15( 32.99%) f 0.37( 5.72%) 876. (0.00000) RY (21) H 15 s( 8.30%)p 2.93( 24.34%)d 5.03( 41.76%) f 3.08( 25.59%) 877. (0.00000) RY (22) H 15 s( 9.65%)p 2.71( 26.12%)d 6.10( 58.91%) f 0.55( 5.31%) 878. (0.00000) RY (23) H 15 s( 0.00%)p 1.00( 4.61%)d18.67( 86.12%) f 2.01( 9.27%) 879. (0.00000) RY (24) H 15 s( 0.30%)p32.55( 9.64%)d99.99( 35.63%) f99.99( 54.43%) 880. (0.00000) RY (25) H 15 s( 0.00%)p 1.00( 0.45%)d99.99( 51.25%) f99.99( 48.29%) 881. (0.00000) RY (26) H 15 s( 1.02%)p 2.47( 2.53%)d70.94( 72.55%) f23.36( 23.90%) 882. (0.00000) RY (27) H 15 s( 0.22%)p 9.30( 2.01%)d99.99( 29.45%) f99.99( 68.33%) 883. (0.00000) RY (28) H 15 s( 0.34%)p22.73( 7.62%)d99.99( 64.69%) f81.52( 27.35%) 884. (0.00000) RY (29) H 15 s( 0.18%)p99.99( 20.02%)d84.35( 15.35%) f99.99( 64.45%) 885. (0.00128) RY ( 1) C 16 s( 0.06%)p99.99( 91.21%)d99.99( 7.95%) f10.16( 0.61%)g 2.85( 0.17%) 0.0000 -0.0023 0.0149 0.0176 -0.0025 0.0074 -0.0007 -0.0138 0.9177 -0.1970 0.0055 -0.0027 0.1655 -0.0549 0.0174 -0.0015 0.0047 -0.0089 -0.0122 0.1607 0.1755 0.0146 -0.0824 -0.0600 -0.0131 -0.0587 -0.0148 0.0106 -0.0772 0.0185 -0.0074 -0.0340 -0.0277 0.0089 -0.0055 -0.0002 -0.0084 0.0028 0.0002 0.0027 0.0173 -0.0127 -0.0400 0.0408 -0.0091 0.0365 -0.0231 0.0160 -0.0106 0.0013 0.0054 0.0062 0.0028 0.0211 0.0122 0.0070 -0.0294 886. (0.00086) RY ( 2) C 16 s( 19.55%)p 3.20( 62.50%)d 0.76( 14.77%) f 0.15( 2.87%)g 0.02( 0.32%) 0.0000 -0.0003 0.4420 0.0015 0.0102 -0.0064 -0.0008 0.0035 0.1276 0.2477 0.0094 0.0225 -0.0580 0.2005 -0.0249 0.0062 -0.7064 -0.0573 -0.0151 -0.1268 -0.0051 -0.0287 0.1630 0.0027 0.0173 -0.0071 -0.1529 -0.0155 0.0736 0.1614 0.0012 0.1981 0.0944 0.0236 0.0012 0.0073 0.0075 0.0118 0.0703 -0.0770 0.0119 -0.0055 -0.0044 -0.0374 -0.0084 -0.0129 0.1126 -0.0550 -0.0056 -0.0048 -0.0123 0.0040 -0.0423 -0.0321 -0.0069 0.0029 0.0090 887. (0.00069) RY ( 3) C 16 s( 26.56%)p 2.11( 56.15%)d 0.55( 14.69%) f 0.09( 2.39%)g 0.01( 0.21%) 0.0000 0.0024 0.5152 0.0048 0.0129 -0.0037 -0.0002 0.0038 -0.0095 0.1506 -0.0168 0.0078 0.6170 0.2186 -0.0030 -0.0226 0.3270 -0.0141 0.0463 -0.2582 -0.0350 -0.0275 -0.0383 0.0982 0.0099 0.0846 0.1461 -0.0009 0.0196 -0.0550 -0.0070 -0.0575 -0.1781 -0.0081 -0.0409 0.0036 -0.0533 -0.0055 -0.0765 0.0630 -0.0592 0.0324 0.0458 -0.0358 -0.0014 -0.0397 0.0026 -0.0013 0.0043 -0.0113 0.0069 -0.0049 0.0277 -0.0144 -0.0049 -0.0166 0.0238 888. (0.00033) RY ( 4) C 16 s( 27.96%)p 1.21( 33.76%)d 1.13( 31.65%) f 0.20( 5.66%)g 0.03( 0.97%) 0.0000 -0.0027 0.5255 0.0070 -0.0577 0.0097 -0.0007 0.0075 0.0348 -0.2387 -0.0517 -0.0304 -0.3733 -0.2728 0.0299 0.0130 0.2209 0.1066 -0.0261 0.1605 -0.2338 -0.0106 -0.1264 0.0898 0.0234 0.3514 -0.1618 -0.0542 0.1370 0.1665 -0.0808 0.0407 -0.0633 -0.0079 0.0900 -0.0125 -0.0214 0.0264 0.0170 0.0038 0.1049 -0.0167 0.1102 -0.0189 0.1351 -0.0536 -0.0365 -0.0257 0.0253 0.0169 -0.0390 0.0252 0.0298 0.0582 -0.0334 -0.0193 -0.0300 889. (0.00014) RY ( 5) C 16 s( 3.03%)p17.50( 53.10%)d12.03( 36.50%) f 2.03( 6.14%)g 0.40( 1.22%) 0.0000 0.0066 0.1657 0.0063 -0.0525 -0.0036 0.0060 -0.0117 -0.2509 -0.3224 0.0440 0.0093 0.4104 -0.3531 -0.0030 0.0028 -0.2611 -0.0127 -0.0212 0.2692 0.2134 0.0064 0.0581 -0.2862 0.0224 -0.0106 0.0174 -0.0670 0.2479 -0.2986 -0.0124 0.0466 0.0570 -0.0088 0.0838 0.0022 0.0868 0.0045 0.0406 -0.0215 0.1382 -0.0453 -0.0260 0.0748 -0.0607 0.0657 -0.0949 0.0181 0.0398 0.0298 -0.0548 0.0350 0.0152 0.0381 -0.0410 0.0106 -0.0453 890. (0.00008) RY ( 6) C 16 s( 2.00%)p12.60( 25.20%)d34.22( 68.47%) f 1.93( 3.85%)g 0.24( 0.48%) 891. (0.00006) RY ( 7) C 16 s( 3.35%)p 1.07( 3.58%)d19.51( 65.29%) f 7.76( 25.99%)g 0.54( 1.79%) 892. (0.00006) RY ( 8) C 16 s( 0.72%)p18.69( 13.42%)d99.56( 71.46%) f19.56( 14.04%)g 0.52( 0.37%) 893. (0.00003) RY ( 9) C 16 s( 3.02%)p15.97( 48.27%)d14.95( 45.16%) f 0.95( 2.87%)g 0.23( 0.68%) 894. (0.00003) RY (10) C 16 s( 2.39%)p 2.04( 4.88%)d24.37( 58.21%) f13.73( 32.80%)g 0.72( 1.72%) 895. (0.00002) RY (11) C 16 s( 2.89%)p14.88( 42.97%)d12.25( 35.38%) f 6.25( 18.06%)g 0.24( 0.70%) 896. (0.00002) RY (12) C 16 s( 7.58%)p 0.96( 7.28%)d 8.04( 60.95%) f 2.75( 20.82%)g 0.44( 3.36%) 897. (0.00001) RY (13) C 16 s( 1.41%)p 9.65( 13.65%)d31.68( 44.81%) f26.82( 37.93%)g 1.56( 2.20%) 898. (0.00001) RY (14) C 16 s( 2.75%)p18.75( 51.55%)d 8.24( 22.66%) f 6.50( 17.88%)g 1.88( 5.17%) 899. (0.00001) RY (15) C 16 s( 28.12%)p 0.18( 5.16%)d 1.31( 36.72%) f 0.81( 22.64%)g 0.26( 7.36%) 900. (0.00001) RY (16) C 16 s( 7.89%)p 4.70( 37.08%)d 3.69( 29.12%) f 2.90( 22.88%)g 0.38( 3.03%) 901. (0.00000) RY (17) C 16 s( 4.39%)p 3.51( 15.43%)d 9.71( 42.66%) f 7.65( 33.60%)g 0.89( 3.92%) 902. (0.00000) RY (18) C 16 s( 4.18%)p 2.60( 10.86%)d 4.40( 18.36%) f 6.38( 26.64%)g 9.57( 39.97%) 903. (0.00000) RY (19) C 16 s( 16.27%)p 1.08( 17.66%)d 0.82( 13.36%) f 1.04( 16.94%)g 2.20( 35.77%) 904. (0.00000) RY (20) C 16 s( 10.01%)p 0.80( 7.96%)d 4.04( 40.41%) f 1.57( 15.75%)g 2.59( 25.88%) 905. (0.00000) RY (21) C 16 s( 3.65%)p 5.77( 21.04%)d 6.93( 25.27%) f 5.11( 18.63%)g 8.61( 31.41%) 906. (0.00000) RY (22) C 16 s( 7.89%)p 0.82( 6.44%)d 3.03( 23.95%) f 3.01( 23.75%)g 4.81( 37.96%) 907. (0.00000) RY (23) C 16 s( 10.02%)p 0.27( 2.74%)d 2.21( 22.18%) f 2.61( 26.12%)g 3.89( 38.94%) 908. (0.00000) RY (24) C 16 s( 13.03%)p 0.34( 4.39%)d 1.83( 23.90%) f 2.92( 38.02%)g 1.59( 20.67%) 909. (0.00000) RY (25) C 16 s( 6.25%)p 3.71( 23.18%)d 3.28( 20.49%) f 3.76( 23.51%)g 4.25( 26.56%) 910. (0.00000) RY (26) C 16 s( 17.90%)p 1.29( 23.17%)d 0.89( 15.94%) f 1.52( 27.17%)g 0.88( 15.82%) 911. (0.00000) RY (27) C 16 s( 5.92%)p 2.26( 13.38%)d 3.48( 20.57%) f 3.96( 23.43%)g 6.20( 36.70%) 912. (0.00000) RY (28) C 16 s( 11.26%)p 1.47( 16.61%)d 2.92( 32.90%) f 2.39( 26.88%)g 1.10( 12.34%) 913. (0.00000) RY (29) C 16 s( 9.16%)p 1.36( 12.42%)d 3.28( 30.00%) f 2.40( 22.00%)g 2.89( 26.42%) 914. (0.00000) RY (30) C 16 s( 12.32%)p 0.95( 11.67%)d 1.84( 22.64%) f 2.68( 33.02%)g 1.65( 20.35%) 915. (0.00000) RY (31) C 16 s( 1.62%)p 6.18( 10.03%)d24.45( 39.68%) f23.90( 38.79%)g 6.08( 9.88%) 916. (0.00000) RY (32) C 16 s( 3.42%)p 1.41( 4.83%)d12.52( 42.77%) f 8.69( 29.69%)g 5.65( 19.29%) 917. (0.00000) RY (33) C 16 s( 5.86%)p 1.89( 11.10%)d 4.95( 29.03%) f 7.17( 42.04%)g 2.04( 11.96%) 918. (0.00000) RY (34) C 16 s( 3.72%)p 5.26( 19.59%)d 9.36( 34.85%) f 8.32( 30.96%)g 2.92( 10.88%) 919. (0.00000) RY (35) C 16 s( 19.52%)p 0.62( 12.02%)d 0.99( 19.33%) f 1.95( 38.15%)g 0.56( 10.98%) 920. (0.00000) RY (36) C 16 s( 11.21%)p 0.67( 7.51%)d 3.24( 36.30%) f 2.41( 26.98%)g 1.61( 18.00%) 921. (0.00000) RY (37) C 16 s( 6.95%)p 3.59( 24.96%)d 3.82( 26.59%) f 2.98( 20.72%)g 2.99( 20.79%) 922. (0.00000) RY (38) C 16 s( 17.47%)p 0.25( 4.30%)d 0.80( 13.96%) f 3.50( 61.07%)g 0.18( 3.20%) 923. (0.00000) RY (39) C 16 s( 38.61%)p 0.01( 0.31%)d 0.35( 13.49%) f 1.03( 39.84%)g 0.20( 7.75%) 924. (0.00000) RY (40) C 16 s( 13.22%)p 0.07( 0.92%)d 0.83( 10.95%) f 3.47( 45.82%)g 2.20( 29.08%) 925. (0.00000) RY (41) C 16 s( 8.21%)p 0.07( 0.61%)d 0.48( 3.97%) f 8.96( 73.54%)g 1.67( 13.67%) 926. (0.00000) RY (42) C 16 s( 12.28%)p 0.04( 0.55%)d 0.83( 10.17%) f 4.94( 60.68%)g 1.33( 16.32%) 927. (0.00000) RY (43) C 16 s( 20.01%)p 0.23( 4.64%)d 1.09( 21.79%) f 0.82( 16.48%)g 1.85( 37.07%) 928. (0.00000) RY (44) C 16 s( 6.33%)p 1.39( 8.83%)d 4.01( 25.37%) f 5.51( 34.90%)g 3.88( 24.56%) 929. (0.00000) RY (45) C 16 s( 0.72%)p27.58( 19.93%)d21.82( 15.77%) f50.33( 36.36%)g37.69( 27.23%) 930. (0.00000) RY (46) C 16 s( 15.06%)p 0.12( 1.77%)d 0.68( 10.28%) f 1.18( 17.82%)g 3.66( 55.06%) 931. (0.00000) RY (47) C 16 s( 4.27%)p 0.89( 3.79%)d 1.64( 6.99%) f11.96( 51.10%)g 7.93( 33.86%) 932. (0.00000) RY (48) C 16 s( 6.29%)p 0.16( 0.99%)d 2.79( 17.54%) f 5.63( 35.39%)g 6.33( 39.79%) 933. (0.00000) RY (49) C 16 s( 2.87%)p 2.73( 7.84%)d 8.04( 23.09%) f10.43( 29.97%)g12.61( 36.22%) 934. (0.00000) RY (50) C 16 s( 14.82%)p 0.26( 3.91%)d 3.17( 46.93%) f 1.01( 15.01%)g 1.31( 19.34%) 935. (0.00000) RY (51) C 16 s( 12.07%)p 0.48( 5.74%)d 1.01( 12.17%) f 4.19( 50.53%)g 1.62( 19.49%) 936. (0.00000) RY (52) C 16 s( 4.05%)p 2.38( 9.62%)d10.41( 42.15%) f 2.75( 11.15%)g 8.16( 33.05%) 937. (0.00064) RY ( 1) H 17 s( 95.90%)p 0.04( 3.79%)d 0.00( 0.29%) f 0.00( 0.02%) 0.0006 0.9793 0.0027 0.0010 -0.1798 -0.0392 -0.0485 -0.0125 0.0124 -0.0054 0.0222 -0.0225 0.0187 -0.0101 -0.0111 -0.0142 -0.0048 0.0099 0.0051 0.0426 -0.0005 0.0218 -0.0017 -0.0052 0.0064 -0.0090 -0.0059 -0.0012 0.0081 0.0000 938. (0.00023) RY ( 2) H 17 s( 1.08%)p62.55( 67.85%)d27.10( 29.40%) f 1.54( 1.67%) -0.0054 0.0997 -0.0264 -0.0135 0.6287 0.1164 -0.0950 0.2379 -0.0176 -0.0391 0.4438 0.0578 -0.0431 -0.1916 -0.0007 0.0399 0.0021 -0.2812 0.0226 0.3794 -0.0270 -0.1757 0.0219 0.0164 -0.0583 0.0567 -0.0655 -0.0199 0.0334 -0.0634 939. (0.00014) RY ( 3) H 17 s( 14.94%)p 2.75( 41.11%)d 2.64( 39.50%) f 0.30( 4.45%) -0.0044 -0.0133 0.3861 -0.0097 -0.1111 0.0959 -0.0151 -0.4668 0.0041 0.0974 0.3803 -0.1179 -0.0580 -0.2763 0.0114 0.2350 -0.0251 0.1670 0.0120 -0.2054 0.0236 -0.4373 0.0257 0.0531 -0.1272 0.0790 0.0818 0.0101 -0.1101 -0.0190 940. (0.00006) RY ( 4) H 17 s( 67.13%)p 0.15( 9.75%)d 0.31( 20.85%) f 0.03( 2.26%) 941. (0.00005) RY ( 5) H 17 s( 6.93%)p11.10( 76.92%)d 2.21( 15.29%) f 0.12( 0.86%) 942. (0.00002) RY ( 6) H 17 s( 11.26%)p 3.27( 36.82%)d 4.22( 47.50%) f 0.39( 4.41%) 943. (0.00002) RY ( 7) H 17 s( 4.33%)p16.73( 72.36%)d 3.83( 16.58%) f 1.56( 6.74%) 944. (0.00001) RY ( 8) H 17 s( 1.94%)p44.10( 85.60%)d 6.05( 11.74%) f 0.37( 0.72%) 945. (0.00001) RY ( 9) H 17 s( 4.18%)p 7.88( 32.96%)d13.95( 58.33%) f 1.08( 4.52%) 946. (0.00000) RY (10) H 17 s( 3.35%)p10.12( 33.94%)d17.60( 59.03%) f 1.10( 3.67%) 947. (0.00000) RY (11) H 17 s( 0.51%)p49.53( 25.33%)d43.98( 22.49%) f99.99( 51.67%) 948. (0.00000) RY (12) H 17 s( 0.25%)p57.95( 14.72%)d99.99( 28.66%) f99.99( 56.37%) 949. (0.00000) RY (13) H 17 s( 0.02%)p99.99( 13.12%)d99.99( 17.81%) f99.99( 69.05%) 950. (0.00000) RY (14) H 17 s( 0.19%)p99.99( 58.04%)d99.99( 19.54%) f99.99( 22.23%) 951. (0.00000) RY (15) H 17 s( 17.13%)p 2.62( 44.84%)d 0.73( 12.50%) f 1.49( 25.53%) 952. (0.00000) RY (16) H 17 s( 5.87%)p 4.36( 25.60%)d 3.63( 21.30%) f 8.05( 47.23%) 953. (0.00000) RY (17) H 17 s( 8.90%)p 2.92( 26.02%)d 2.31( 20.52%) f 5.01( 44.56%) 954. (0.00000) RY (18) H 17 s( 27.12%)p 0.61( 16.45%)d 1.91( 51.66%) f 0.18( 4.77%) 955. (0.00000) RY (19) H 17 s( 1.63%)p27.58( 45.07%)d24.88( 40.65%) f 7.74( 12.64%) 956. (0.00000) RY (20) H 17 s( 11.08%)p 4.31( 47.72%)d 3.54( 39.20%) f 0.18( 2.00%) 957. (0.00000) RY (21) H 17 s( 6.99%)p 3.53( 24.67%)d 7.25( 50.69%) f 2.52( 17.64%) 958. (0.00000) RY (22) H 17 s( 8.20%)p 6.69( 54.84%)d 3.13( 25.62%) f 1.38( 11.35%) 959. (0.00000) RY (23) H 17 s( 0.24%)p 5.11( 1.22%)d99.99( 80.38%) f75.89( 18.16%) 960. (0.00000) RY (24) H 17 s( 0.27%)p 3.56( 0.96%)d99.99( 73.97%) f92.01( 24.80%) 961. (0.00000) RY (25) H 17 s( 0.31%)p13.10( 4.04%)d99.99( 62.29%) f99.99( 33.35%) 962. (0.00000) RY (26) H 17 s( 0.02%)p99.99( 5.21%)d99.99( 15.31%) f99.99( 79.46%) 963. (0.00000) RY (27) H 17 s( 0.01%)p 1.00( 9.97%)d 5.34( 53.25%) f 3.69( 36.77%) 964. (0.00000) RY (28) H 17 s( 0.02%)p99.99( 16.15%)d99.99( 29.11%) f99.99( 54.72%) 965. (0.00000) RY (29) H 17 s( 0.28%)p17.63( 4.86%)d99.99( 36.52%) f99.99( 58.34%) 966. (0.00060) RY ( 1) H 18 s( 88.73%)p 0.12( 10.96%)d 0.00( 0.29%) f 0.00( 0.02%) -0.0006 0.9420 0.0042 0.0041 -0.2699 -0.0276 -0.0372 -0.1780 -0.0106 -0.0410 0.0217 0.0212 -0.0157 0.0381 -0.0028 -0.0124 0.0088 0.0323 0.0002 0.0025 0.0015 0.0111 0.0051 -0.0030 -0.0051 0.0096 -0.0040 0.0036 0.0004 0.0006 967. (0.00031) RY ( 2) H 18 s( 4.39%)p16.49( 72.42%)d 4.98( 21.87%) f 0.30( 1.31%) -0.0039 0.1944 0.0717 -0.0313 0.7461 0.1118 -0.0670 -0.2128 -0.0139 0.0031 -0.3237 -0.0135 0.0138 -0.0705 -0.0083 0.3326 -0.0165 -0.0524 0.0131 0.1597 -0.0157 -0.2709 0.0272 -0.0745 0.0460 -0.0305 0.0616 -0.0016 0.0234 0.0125 968. (0.00018) RY ( 3) H 18 s( 10.28%)p 4.86( 49.99%)d 3.49( 35.88%) f 0.37( 3.85%) -0.0032 -0.1296 0.2927 -0.0164 -0.0681 -0.0024 0.0190 -0.6608 0.0206 0.0599 0.2050 0.0940 -0.0579 -0.1704 0.0220 0.0092 0.0001 -0.4382 0.0312 0.1866 -0.0008 0.3181 -0.0157 0.0826 0.0244 -0.1287 0.0501 -0.1061 0.0223 -0.0150 969. (0.00006) RY ( 4) H 18 s( 23.49%)p 2.38( 55.78%)d 0.79( 18.53%) f 0.09( 2.21%) 970. (0.00005) RY ( 5) H 18 s( 56.40%)p 0.61( 34.33%)d 0.16( 8.88%) f 0.01( 0.38%) 971. (0.00003) RY ( 6) H 18 s( 9.14%)p 4.02( 36.75%)d 5.61( 51.26%) f 0.31( 2.85%) 972. (0.00001) RY ( 7) H 18 s( 2.41%)p35.57( 85.68%)d 4.23( 10.19%) f 0.71( 1.72%) 973. (0.00001) RY ( 8) H 18 s( 11.03%)p 3.83( 42.28%)d 4.19( 46.22%) f 0.04( 0.47%) 974. (0.00000) RY ( 9) H 18 s( 1.96%)p23.31( 45.57%)d26.01( 50.85%) f 0.83( 1.62%) 975. (0.00000) RY (10) H 18 s( 4.04%)p 4.92( 19.89%)d17.92( 72.38%) f 0.91( 3.69%) 976. (0.00000) RY (11) H 18 s( 0.12%)p99.99( 22.79%)d99.99( 18.08%) f99.99( 59.01%) 977. (0.00000) RY (12) H 18 s( 0.24%)p99.99( 31.19%)d99.99( 26.74%) f99.99( 41.83%) 978. (0.00000) RY (13) H 18 s( 0.44%)p99.99( 53.93%)d47.01( 20.76%) f56.33( 24.87%) 979. (0.00000) RY (14) H 18 s( 0.72%)p62.59( 45.23%)d28.70( 20.74%) f46.10( 33.31%) 980. (0.00000) RY (15) H 18 s( 0.20%)p99.99( 42.12%)d56.27( 11.30%) f99.99( 46.38%) 981. (0.00000) RY (16) H 18 s( 4.88%)p 3.32( 16.19%)d 7.06( 34.48%) f 9.11( 44.45%) 982. (0.00000) RY (17) H 18 s( 13.11%)p 2.12( 27.77%)d 2.62( 34.41%) f 1.88( 24.70%) 983. (0.00000) RY (18) H 18 s( 26.45%)p 1.27( 33.65%)d 0.65( 17.13%) f 0.86( 22.77%) 984. (0.00000) RY (19) H 18 s( 2.04%)p17.99( 36.64%)d22.13( 45.07%) f 7.98( 16.25%) 985. (0.00000) RY (20) H 18 s( 2.71%)p13.19( 35.78%)d15.18( 41.19%) f 7.49( 20.32%) 986. (0.00000) RY (21) H 18 s( 24.55%)p 1.27( 31.23%)d 1.41( 34.56%) f 0.39( 9.66%) 987. (0.00000) RY (22) H 18 s( 12.11%)p 4.02( 48.65%)d 2.54( 30.74%) f 0.70( 8.50%) 988. (0.00000) RY (23) H 18 s( 0.11%)p 7.79( 0.82%)d99.99( 52.62%) f99.99( 46.45%) 989. (0.00000) RY (24) H 18 s( 0.04%)p 9.03( 0.33%)d99.99( 74.88%) f99.99( 24.75%) 990. (0.00000) RY (25) H 18 s( 0.25%)p 5.21( 1.33%)d99.99( 29.89%) f99.99( 68.53%) 991. (0.00000) RY (26) H 18 s( 0.01%)p 1.00( 1.68%)d28.82( 48.52%) f29.57( 49.79%) 992. (0.00000) RY (27) H 18 s( 0.20%)p41.73( 8.35%)d99.99( 51.97%) f99.99( 39.48%) 993. (0.00000) RY (28) H 18 s( 0.02%)p99.99( 2.00%)d99.99( 55.72%) f99.99( 42.26%) 994. (0.00000) RY (29) H 18 s( 0.01%)p 1.00( 6.59%)d 5.29( 34.83%) f 8.89( 58.58%) 995. (0.00048) RY ( 1) H 19 s( 88.34%)p 0.12( 10.82%)d 0.01( 0.72%) f 0.00( 0.11%) -0.0028 0.9399 0.0005 0.0027 0.1925 -0.0691 0.0751 0.1594 0.1562 0.0277 -0.0396 -0.0928 -0.0033 0.0444 0.0263 -0.0173 -0.0064 -0.0427 -0.0007 -0.0094 0.0177 -0.0412 -0.0170 -0.0130 0.0119 0.0073 0.0071 0.0004 -0.0071 -0.0259 996. (0.00015) RY ( 2) H 19 s( 0.16%)p99.99( 41.12%)d99.99( 55.42%) f21.13( 3.31%) -0.0003 0.0056 0.0391 0.0030 -0.0775 -0.0103 0.0425 0.1922 -0.0188 -0.1292 0.5160 0.0478 -0.2842 -0.1599 0.0157 -0.5305 0.0450 -0.3510 0.0167 0.2508 -0.0160 0.2413 0.0008 -0.0933 -0.0410 -0.0415 0.0701 0.1076 -0.0646 0.0175 997. (0.00012) RY ( 3) H 19 s( 11.66%)p 1.80( 20.99%)d 5.20( 60.65%) f 0.58( 6.71%) -0.0001 -0.0608 0.3330 0.0446 0.0764 -0.2154 -0.1155 -0.2360 0.1737 0.1690 0.0980 -0.1147 -0.0841 0.4565 -0.0063 -0.2835 0.0062 -0.1353 0.0233 -0.5442 0.0441 0.0246 -0.0035 -0.0753 -0.0559 0.0358 0.0043 0.0860 0.2226 0.0013 998. (0.00005) RY ( 4) H 19 s( 43.91%)p 1.11( 48.52%)d 0.17( 7.29%) f 0.01( 0.28%) 999. (0.00003) RY ( 5) H 19 s( 33.34%)p 1.37( 45.78%)d 0.55( 18.33%) f 0.08( 2.54%) 1000. (0.00001) RY ( 6) H 19 s( 0.51%)p99.99( 66.66%)d60.48( 30.74%) f 4.11( 2.09%) 1001. (0.00001) RY ( 7) H 19 s( 7.34%)p10.47( 76.84%)d 1.98( 14.54%) f 0.17( 1.28%) 1002. (0.00000) RY ( 8) H 19 s( 11.80%)p 4.44( 52.36%)d 2.36( 27.85%) f 0.68( 7.99%) 1003. (0.00000) RY ( 9) H 19 s( 1.28%)p14.45( 18.52%)d24.93( 31.97%) f37.61( 48.23%) 1004. (0.00000) RY (10) H 19 s( 0.02%)p99.99( 2.95%)d99.99( 30.73%) f99.99( 66.29%) 1005. (0.00000) RY (11) H 19 s( 2.23%)p13.14( 29.30%)d12.44( 27.72%) f18.28( 40.75%) 1006. (0.00000) RY (12) H 19 s( 1.11%)p22.31( 24.83%)d 7.51( 8.35%) f59.04( 65.71%) 1007. (0.00000) RY (13) H 19 s( 0.60%)p99.99( 61.65%)d39.81( 23.74%) f23.51( 14.02%) 1008. (0.00000) RY (14) H 19 s( 3.58%)p 5.62( 20.13%)d 7.97( 28.56%) f13.32( 47.72%) 1009. (0.00000) RY (15) H 19 s( 17.09%)p 1.30( 22.15%)d 1.40( 23.85%) f 2.16( 36.91%) 1010. (0.00000) RY (16) H 19 s( 9.62%)p 4.81( 46.25%)d 3.76( 36.12%) f 0.83( 8.01%) 1011. (0.00000) RY (17) H 19 s( 44.53%)p 0.70( 31.25%)d 0.15( 6.80%) f 0.39( 17.42%) 1012. (0.00000) RY (18) H 19 s( 6.77%)p 3.74( 25.34%)d 7.08( 47.95%) f 2.94( 19.93%) 1013. (0.00000) RY (19) H 19 s( 1.20%)p58.62( 70.10%)d18.90( 22.60%) f 5.10( 6.10%) 1014. (0.00000) RY (20) H 19 s( 2.77%)p15.94( 44.17%)d16.42( 45.52%) f 2.72( 7.54%) 1015. (0.00000) RY (21) H 19 s( 1.07%)p48.27( 51.83%)d36.94( 39.66%) f 6.93( 7.44%) 1016. (0.00000) RY (22) H 19 s( 4.81%)p 5.71( 27.48%)d10.61( 51.08%) f 3.46( 16.63%) 1017. (0.00000) RY (23) H 19 s( 6.03%)p 7.02( 42.33%)d 6.17( 37.24%) f 2.39( 14.41%) 1018. (0.00000) RY (24) H 19 s( 0.03%)p75.72( 2.31%)d99.99( 55.58%) f99.99( 42.09%) 1019. (0.00000) RY (25) H 19 s( 0.02%)p99.99( 6.57%)d99.99( 90.65%) f99.99( 2.75%) 1020. (0.00000) RY (26) H 19 s( 0.05%)p34.57( 1.76%)d99.99( 24.26%) f99.99( 73.92%) 1021. (0.00000) RY (27) H 19 s( 0.10%)p33.00( 3.42%)d99.99( 86.18%) f99.57( 10.31%) 1022. (0.00000) RY (28) H 19 s( 0.03%)p84.27( 2.85%)d99.99( 49.81%) f99.99( 47.31%) 1023. (0.00000) RY (29) H 19 s( 0.06%)p26.68( 1.65%)d99.99( 16.08%) f99.99( 82.21%) 1024. (0.00109) RY ( 1) C 20 s( 7.52%)p10.53( 79.21%)d 1.55( 11.64%) f 0.19( 1.43%)g 0.03( 0.19%) 0.0000 0.0037 0.2728 0.0262 0.0108 0.0003 -0.0008 -0.0065 -0.7904 0.1734 0.0286 -0.0036 -0.0880 0.0382 0.0000 0.0281 -0.1871 0.2951 -0.0669 0.0479 -0.0207 0.0150 0.0383 0.0206 -0.0109 -0.0035 0.0166 -0.0045 0.0890 0.0549 0.0318 -0.2975 -0.0972 -0.0349 0.0012 0.0375 0.0740 -0.0591 0.0223 -0.0103 -0.0165 -0.0048 -0.0274 0.0078 -0.0275 0.0314 -0.0157 0.0164 -0.0021 0.0389 0.0037 -0.0145 0.0034 -0.0041 -0.0090 0.0062 -0.0003 1025. (0.00082) RY ( 2) C 20 s( 3.32%)p24.22( 80.34%)d 3.94( 13.07%) f 0.91( 3.03%)g 0.08( 0.25%) 0.0000 -0.0030 0.1819 0.0063 0.0002 -0.0053 0.0001 0.0087 0.0099 -0.0690 -0.0305 -0.0180 0.8863 0.0659 0.0539 0.0028 0.0109 0.0652 0.0005 -0.2089 -0.1081 -0.0209 0.0404 -0.0168 -0.0124 0.0091 0.2328 0.0071 0.0647 0.1059 0.0071 -0.0304 -0.0462 -0.0059 0.0079 0.0059 -0.0042 -0.0129 0.0901 -0.0325 0.0566 -0.0324 -0.0921 0.0700 -0.0137 0.0332 0.0101 -0.0421 0.0097 0.0080 -0.0223 -0.0125 0.0220 -0.0092 0.0030 0.0293 -0.0156 1026. (0.00062) RY ( 3) C 20 s( 9.67%)p 7.18( 69.42%)d 1.93( 18.69%) f 0.21( 2.01%)g 0.02( 0.20%) 0.0000 -0.0005 0.3087 -0.0210 -0.0314 0.0014 -0.0008 0.0304 0.2048 -0.1575 -0.0582 0.0065 -0.0737 -0.0060 -0.0062 -0.0191 -0.7550 -0.2174 0.0054 -0.0502 0.1508 0.0073 0.2617 0.0027 -0.0403 0.0176 0.0066 -0.0136 -0.1696 0.1585 0.0184 -0.0070 -0.1915 -0.0010 -0.0512 0.0165 0.0182 -0.0488 -0.0381 -0.0065 0.0662 -0.0157 0.0351 -0.0213 -0.0605 0.0133 -0.0506 0.0169 0.0080 0.0042 0.0100 -0.0248 -0.0058 0.0237 0.0163 -0.0189 0.0001 1027. (0.00040) RY ( 4) C 20 s( 41.41%)p 1.02( 42.15%)d 0.35( 14.64%) f 0.04( 1.68%)g 0.00( 0.12%) 0.0000 -0.0038 0.6429 0.0235 0.0140 -0.0063 -0.0011 -0.0049 0.3206 -0.1258 -0.0431 0.0100 -0.1173 -0.1131 -0.0467 0.0077 0.4293 0.2947 -0.0304 0.0437 0.1792 0.0055 0.0171 0.1160 -0.0139 -0.0307 -0.0668 -0.0132 -0.1049 0.1204 -0.0045 -0.2365 -0.1065 0.0000 0.0150 0.0236 0.0723 -0.0521 -0.0217 0.0084 -0.0013 0.0082 0.0642 -0.0354 0.0191 -0.0060 0.0291 0.0287 0.0069 0.0194 0.0151 -0.0071 -0.0120 -0.0057 -0.0110 -0.0123 0.0089 1028. (0.00014) RY ( 5) C 20 s( 8.90%)p 6.94( 61.71%)d 2.33( 20.76%) f 0.70( 6.22%)g 0.27( 2.41%) 0.0000 0.0075 0.2913 0.0126 -0.0624 0.0056 0.0018 -0.0061 -0.3617 -0.2082 -0.0630 -0.0041 -0.1048 -0.0311 -0.0105 0.0046 0.3292 -0.5643 -0.0029 -0.2040 -0.0005 -0.0093 0.0727 -0.1858 -0.0472 -0.0717 0.1497 -0.0273 -0.2234 -0.0794 0.0647 0.1755 0.0127 0.0648 -0.0298 -0.0348 -0.1826 0.0803 0.0133 -0.0063 0.0983 -0.0221 -0.0045 0.0142 -0.0637 -0.0181 -0.0666 -0.0291 0.0410 -0.0599 -0.0081 -0.0304 -0.0142 0.0891 0.0439 -0.0545 -0.0696 1029. (0.00011) RY ( 6) C 20 s( 1.04%)p26.25( 27.34%)d65.37( 68.08%) f 2.45( 2.55%)g 0.95( 0.99%) 0.0000 0.0042 0.0964 -0.0311 0.0013 -0.0098 0.0054 -0.0110 -0.0200 -0.5016 0.0045 -0.0104 0.0141 -0.1209 0.0430 -0.0079 -0.0354 0.0391 0.0405 0.1543 -0.0872 -0.0052 0.2834 -0.1380 0.0337 0.2423 -0.1150 -0.0004 0.5066 -0.4572 0.0368 -0.0589 0.0761 -0.0269 -0.0235 -0.0132 -0.1077 -0.0109 -0.0560 -0.0089 -0.0303 0.0148 0.0341 -0.0065 0.0504 -0.0180 0.0670 -0.0123 -0.0314 0.0366 -0.0067 -0.0553 0.0159 -0.0260 -0.0192 -0.0035 0.0564 1030. (0.00007) RY ( 7) C 20 s( 2.79%)p 7.62( 21.22%)d22.25( 61.98%) f 4.61( 12.83%)g 0.43( 1.19%) 1031. (0.00007) RY ( 8) C 20 s( 4.88%)p 8.46( 41.27%)d 9.48( 46.24%) f 1.29( 6.31%)g 0.27( 1.29%) 1032. (0.00005) RY ( 9) C 20 s( 1.66%)p 2.59( 4.31%)d43.10( 71.65%) f12.94( 21.51%)g 0.52( 0.87%) 1033. (0.00003) RY (10) C 20 s( 2.71%)p 2.63( 7.14%)d16.14( 43.79%) f16.48( 44.73%)g 0.60( 1.63%) 1034. (0.00002) RY (11) C 20 s( 1.44%)p13.80( 19.92%)d21.91( 31.61%) f29.57( 42.66%)g 3.03( 4.36%) 1035. (0.00001) RY (12) C 20 s( 0.68%)p58.98( 40.15%)d75.27( 51.24%) f 9.88( 6.73%)g 1.77( 1.20%) 1036. (0.00001) RY (13) C 20 s( 0.56%)p87.81( 48.78%)d47.89( 26.61%) f40.51( 22.50%)g 2.79( 1.55%) 1037. (0.00001) RY (14) C 20 s( 27.50%)p 0.66( 18.02%)d 1.47( 40.37%) f 0.41( 11.19%)g 0.11( 2.92%) 1038. (0.00001) RY (15) C 20 s( 2.62%)p 4.76( 12.48%)d26.41( 69.23%) f 5.02( 13.17%)g 0.95( 2.49%) 1039. (0.00000) RY (16) C 20 s( 1.94%)p 3.97( 7.69%)d27.52( 53.32%) f17.05( 33.03%)g 2.08( 4.02%) 1040. (0.00000) RY (17) C 20 s( 39.16%)p 0.14( 5.36%)d 0.59( 23.27%) f 0.75( 29.33%)g 0.07( 2.88%) 1041. (0.00000) RY (18) C 20 s( 29.19%)p 0.04( 1.08%)d 0.52( 15.10%) f 0.73( 21.40%)g 1.14( 33.24%) 1042. (0.00000) RY (19) C 20 s( 4.36%)p 4.27( 18.65%)d 2.45( 10.70%) f 3.88( 16.92%)g11.32( 49.37%) 1043. (0.00000) RY (20) C 20 s( 2.77%)p 3.16( 8.75%)d10.63( 29.41%) f13.11( 36.26%)g 8.25( 22.82%) 1044. (0.00000) RY (21) C 20 s( 8.22%)p 0.84( 6.89%)d 3.07( 25.26%) f 3.29( 27.07%)g 3.96( 32.56%) 1045. (0.00000) RY (22) C 20 s( 7.16%)p 1.17( 8.38%)d 3.04( 21.75%) f 4.43( 31.72%)g 4.33( 31.00%) 1046. (0.00000) RY (23) C 20 s( 0.59%)p12.50( 7.43%)d64.65( 38.40%) f46.37( 27.54%)g43.82( 26.03%) 1047. (0.00000) RY (24) C 20 s( 4.53%)p 2.67( 12.11%)d 6.94( 31.40%) f 5.96( 26.99%)g 5.52( 24.98%) 1048. (0.00000) RY (25) C 20 s( 6.48%)p 1.43( 9.25%)d 4.80( 31.13%) f 2.75( 17.79%)g 5.46( 35.35%) 1049. (0.00000) RY (26) C 20 s( 19.98%)p 1.09( 21.70%)d 1.43( 28.55%) f 0.44( 8.84%)g 1.05( 20.93%) 1050. (0.00000) RY (27) C 20 s( 30.04%)p 0.14( 4.14%)d 1.28( 38.59%) f 0.51( 15.34%)g 0.40( 11.89%) 1051. (0.00000) RY (28) C 20 s( 1.79%)p13.71( 24.50%)d16.66( 29.77%) f14.49( 25.90%)g10.10( 18.04%) 1052. (0.00000) RY (29) C 20 s( 5.02%)p 3.34( 16.74%)d 4.65( 23.34%) f 7.96( 39.93%)g 2.99( 14.98%) 1053. (0.00000) RY (30) C 20 s( 3.88%)p 0.21( 0.80%)d 8.02( 31.12%) f11.55( 44.82%)g 5.00( 19.39%) 1054. (0.00000) RY (31) C 20 s( 11.17%)p 0.43( 4.81%)d 3.56( 39.75%) f 2.16( 24.13%)g 1.80( 20.15%) 1055. (0.00000) RY (32) C 20 s( 2.10%)p 4.42( 9.30%)d11.21( 23.57%) f20.89( 43.91%)g10.05( 21.12%) 1056. (0.00000) RY (33) C 20 s( 9.99%)p 1.12( 11.23%)d 4.02( 40.20%) f 2.56( 25.56%)g 1.31( 13.03%) 1057. (0.00000) RY (34) C 20 s( 5.26%)p 2.10( 11.04%)d 5.35( 28.12%) f 6.08( 31.99%)g 4.49( 23.60%) 1058. (0.00000) RY (35) C 20 s( 8.72%)p 1.42( 12.41%)d 1.54( 13.44%) f 6.91( 60.28%)g 0.59( 5.15%) 1059. (0.00000) RY (36) C 20 s( 5.59%)p 3.68( 20.56%)d 7.58( 42.39%) f 5.23( 29.28%)g 0.39( 2.18%) 1060. (0.00000) RY (37) C 20 s( 17.37%)p 0.28( 4.86%)d 1.77( 30.77%) f 2.20( 38.28%)g 0.50( 8.73%) 1061. (0.00000) RY (38) C 20 s( 7.18%)p 1.61( 11.56%)d 3.66( 26.28%) f 5.56( 39.91%)g 2.10( 15.08%) 1062. (0.00000) RY (39) C 20 s( 64.40%)p 0.01( 0.69%)d 0.03( 1.97%) f 0.47( 30.46%)g 0.04( 2.48%) 1063. (0.00000) RY (40) C 20 s( 3.10%)p 1.73( 5.36%)d 4.16( 12.87%) f14.06( 43.53%)g11.35( 35.15%) 1064. (0.00000) RY (41) C 20 s( 10.58%)p 0.10( 1.03%)d 2.25( 23.83%) f 4.29( 45.34%)g 1.82( 19.22%) 1065. (0.00000) RY (42) C 20 s( 10.16%)p 0.40( 4.09%)d 0.71( 7.19%) f 3.26( 33.16%)g 4.47( 45.39%) 1066. (0.00000) RY (43) C 20 s( 1.31%)p 4.16( 5.44%)d 5.71( 7.48%) f49.67( 65.03%)g15.84( 20.74%) 1067. (0.00000) RY (44) C 20 s( 13.71%)p 0.03( 0.47%)d 0.75( 10.29%) f 4.06( 55.61%)g 1.45( 19.92%) 1068. (0.00000) RY (45) C 20 s( 5.81%)p 0.82( 4.76%)d 3.69( 21.42%) f 8.01( 46.54%)g 3.70( 21.47%) 1069. (0.00000) RY (46) C 20 s( 11.34%)p 0.05( 0.56%)d 1.40( 15.82%) f 5.25( 59.58%)g 1.12( 12.69%) 1070. (0.00000) RY (47) C 20 s( 1.66%)p 0.41( 0.68%)d17.33( 28.70%) f16.50( 27.33%)g25.14( 41.63%) 1071. (0.00000) RY (48) C 20 s( 1.08%)p 1.32( 1.42%)d32.20( 34.66%) f27.39( 29.48%)g31.00( 33.36%) 1072. (0.00000) RY (49) C 20 s( 7.02%)p 1.44( 10.08%)d 1.91( 13.39%) f 4.43( 31.13%)g 5.46( 38.37%) 1073. (0.00000) RY (50) C 20 s( 5.55%)p 2.39( 13.30%)d 4.87( 27.06%) f 1.44( 8.02%)g 8.29( 46.06%) 1074. (0.00000) RY (51) C 20 s( 10.70%)p 2.71( 29.02%)d 1.46( 15.65%) f 0.95( 10.21%)g 3.22( 34.43%) 1075. (0.00000) RY (52) C 20 s( 4.53%)p 2.41( 10.92%)d 3.10( 14.03%) f 4.36( 19.72%)g11.22( 50.80%) 1076. (0.00051) RY ( 1) H 21 s( 89.98%)p 0.11( 9.59%)d 0.00( 0.38%) f 0.00( 0.05%) -0.0003 0.9485 -0.0128 -0.0017 -0.2112 -0.0950 -0.0081 -0.1200 -0.0395 -0.0412 -0.1530 -0.0270 -0.0204 -0.0344 0.0083 -0.0012 0.0028 -0.0076 0.0021 -0.0474 -0.0023 -0.0149 -0.0034 0.0017 0.0088 0.0032 -0.0023 0.0026 0.0143 -0.0121 1077. (0.00022) RY ( 2) H 21 s( 6.71%)p 9.38( 62.94%)d 4.26( 28.60%) f 0.26( 1.74%) -0.0055 0.2157 0.1431 0.0080 0.6261 0.0934 -0.0834 -0.2132 0.0346 -0.0018 0.4068 -0.0025 -0.0977 0.2788 -0.0209 0.1225 -0.0064 0.3194 -0.0235 0.2864 -0.0251 -0.0859 -0.0133 -0.0395 -0.0177 0.0184 -0.0424 0.0496 -0.0554 0.0889 1078. (0.00014) RY ( 3) H 21 s( 41.51%)p 0.73( 30.50%)d 0.61( 25.47%) f 0.06( 2.52%) -0.0020 0.0005 0.6439 -0.0226 0.2465 -0.0247 -0.0389 -0.0081 0.1565 -0.0347 -0.4519 0.0651 0.0891 0.2739 -0.0054 -0.0168 0.0167 -0.4087 0.0297 -0.0457 -0.0262 -0.0916 -0.0055 0.0898 -0.0276 -0.0321 0.0824 -0.0299 -0.0745 0.0455 1079. (0.00009) RY ( 4) H 21 s( 44.57%)p 0.36( 15.93%)d 0.79( 35.12%) f 0.10( 4.37%) 1080. (0.00007) RY ( 5) H 21 s( 4.61%)p16.33( 75.22%)d 4.13( 19.03%) f 0.25( 1.15%) 1081. (0.00002) RY ( 6) H 21 s( 13.50%)p 5.11( 68.98%)d 0.87( 11.80%) f 0.42( 5.72%) 1082. (0.00002) RY ( 7) H 21 s( 4.77%)p12.34( 58.91%)d 6.81( 32.53%) f 0.79( 3.79%) 1083. (0.00001) RY ( 8) H 21 s( 5.16%)p13.01( 67.15%)d 5.20( 26.84%) f 0.16( 0.85%) 1084. (0.00001) RY ( 9) H 21 s( 2.89%)p10.72( 31.00%)d20.72( 59.91%) f 2.15( 6.20%) 1085. (0.00000) RY (10) H 21 s( 2.74%)p16.63( 45.61%)d17.53( 48.09%) f 1.30( 3.56%) 1086. (0.00000) RY (11) H 21 s( 0.14%)p99.99( 54.82%)d99.99( 17.60%) f99.99( 27.44%) 1087. (0.00000) RY (12) H 21 s( 0.06%)p99.99( 5.73%)d99.99( 38.53%) f99.99( 55.69%) 1088. (0.00000) RY (13) H 21 s( 0.53%)p77.36( 40.64%)d29.84( 15.68%) f82.17( 43.16%) 1089. (0.00000) RY (14) H 21 s( 0.16%)p99.99( 27.51%)d99.99( 22.20%) f99.99( 50.14%) 1090. (0.00000) RY (15) H 21 s( 0.03%)p99.99( 39.42%)d99.99( 17.85%) f99.99( 42.70%) 1091. (0.00000) RY (16) H 21 s( 1.34%)p 9.19( 12.36%)d26.13( 35.12%) f38.08( 51.18%) 1092. (0.00000) RY (17) H 21 s( 10.50%)p 4.61( 48.40%)d 1.34( 14.05%) f 2.58( 27.06%) 1093. (0.00000) RY (18) H 21 s( 0.99%)p50.95( 50.36%)d32.34( 31.96%) f16.89( 16.69%) 1094. (0.00000) RY (19) H 21 s( 25.33%)p 0.83( 21.04%)d 1.87( 47.31%) f 0.25( 6.33%) 1095. (0.00000) RY (20) H 21 s( 14.50%)p 3.14( 45.48%)d 2.48( 35.97%) f 0.28( 4.04%) 1096. (0.00000) RY (21) H 21 s( 3.12%)p 6.70( 20.89%)d20.23( 63.04%) f 4.16( 12.96%) 1097. (0.00000) RY (22) H 21 s( 26.66%)p 1.58( 42.26%)d 0.99( 26.46%) f 0.17( 4.63%) 1098. (0.00000) RY (23) H 21 s( 0.02%)p67.94( 1.12%)d99.99( 68.07%) f99.99( 30.80%) 1099. (0.00000) RY (24) H 21 s( 0.00%)p 1.00( 3.76%)d24.27( 91.35%) f 1.30( 4.88%) 1100. (0.00000) RY (25) H 21 s( 0.02%)p99.99( 4.13%)d99.99( 41.55%) f99.99( 54.30%) 1101. (0.00000) RY (26) H 21 s( 0.02%)p99.99( 2.02%)d99.99( 65.46%) f99.99( 32.50%) 1102. (0.00000) RY (27) H 21 s( 0.06%)p71.93( 4.06%)d99.99( 25.93%) f99.99( 69.96%) 1103. (0.00000) RY (28) H 21 s( 0.07%)p78.07( 5.55%)d99.99( 35.68%) f99.99( 58.70%) 1104. (0.00000) RY (29) H 21 s( 0.09%)p52.00( 4.60%)d99.99( 18.44%) f99.99( 76.88%) 1105. (0.00110) RY ( 1) H 22 s( 92.40%)p 0.08( 7.51%)d 0.00( 0.07%) f 0.00( 0.03%) -0.0008 0.9612 -0.0078 0.0023 -0.2483 -0.1009 -0.0352 -0.0068 -0.0277 0.0112 -0.0125 0.0266 -0.0153 0.0043 -0.0011 0.0064 -0.0017 -0.0234 0.0006 -0.0048 -0.0018 0.0037 -0.0043 -0.0039 0.0114 -0.0018 -0.0010 -0.0045 -0.0020 0.0094 1106. (0.00027) RY ( 2) H 22 s( 1.29%)p60.86( 78.38%)d14.82( 19.09%) f 0.96( 1.24%) -0.0018 0.1092 -0.0095 -0.0293 0.3645 0.0811 -0.0313 0.6794 0.1083 -0.0526 0.4022 0.0550 -0.0513 0.2017 -0.0154 0.2185 -0.0140 -0.1064 -0.0039 0.2996 -0.0217 0.0107 -0.0194 -0.0311 0.0155 -0.0276 0.0445 -0.0247 0.0865 -0.0186 1107. (0.00022) RY ( 3) H 22 s( 66.87%)p 0.32( 21.42%)d 0.16( 10.73%) f 0.01( 0.97%) -0.0006 0.0689 0.8148 -0.0104 0.2410 0.0188 -0.0430 0.0875 -0.1081 0.0162 -0.3617 0.0565 0.0167 -0.1125 -0.0086 -0.0224 0.0214 0.1954 -0.0120 0.1782 -0.0121 -0.1530 -0.0022 0.0298 -0.0422 0.0339 0.0228 0.0432 0.0438 -0.0402 1108. (0.00011) RY ( 4) H 22 s( 28.85%)p 1.25( 36.05%)d 1.08( 31.02%) f 0.14( 4.08%) 0.0048 -0.0483 0.5341 0.0295 -0.1880 0.0361 0.0452 -0.2548 -0.0164 -0.0359 0.4779 -0.1340 -0.0950 0.1593 -0.0015 0.2737 -0.0278 -0.3435 0.0133 -0.2346 0.0139 0.1876 -0.0234 -0.0641 0.1024 -0.0664 -0.0192 -0.1035 -0.0543 0.0879 1109. (0.00005) RY ( 5) H 22 s( 2.18%)p23.61( 51.39%)d19.90( 43.31%) f 1.43( 3.12%) 1110. (0.00004) RY ( 6) H 22 s( 4.73%)p13.73( 64.97%)d 6.15( 29.08%) f 0.26( 1.21%) 1111. (0.00002) RY ( 7) H 22 s( 3.22%)p23.40( 75.36%)d 4.54( 14.61%) f 2.11( 6.80%) 1112. (0.00001) RY ( 8) H 22 s( 5.58%)p 9.49( 53.03%)d 6.87( 38.36%) f 0.54( 3.03%) 1113. (0.00001) RY ( 9) H 22 s( 9.28%)p 2.92( 27.11%)d 6.62( 61.42%) f 0.24( 2.19%) 1114. (0.00000) RY (10) H 22 s( 0.90%)p67.73( 60.74%)d41.17( 36.92%) f 1.60( 1.44%) 1115. (0.00000) RY (11) H 22 s( 10.54%)p 4.73( 49.87%)d 3.46( 36.50%) f 0.29( 3.09%) 1116. (0.00000) RY (12) H 22 s( 0.03%)p99.99( 33.96%)d99.99( 22.36%) f99.99( 43.66%) 1117. (0.00000) RY (13) H 22 s( 0.03%)p99.99( 7.87%)d99.99( 19.22%) f99.99( 72.89%) 1118. (0.00000) RY (14) H 22 s( 1.26%)p35.34( 44.56%)d 6.64( 8.37%) f36.32( 45.81%) 1119. (0.00000) RY (15) H 22 s( 1.13%)p63.65( 72.06%)d14.93( 16.90%) f 8.76( 9.92%) 1120. (0.00000) RY (16) H 22 s( 2.76%)p11.94( 32.97%)d 7.50( 20.72%) f15.76( 43.55%) 1121. (0.00000) RY (17) H 22 s( 3.96%)p 6.91( 27.39%)d 3.30( 13.08%) f14.03( 55.57%) 1122. (0.00000) RY (18) H 22 s( 0.12%)p99.99( 25.32%)d99.99( 68.81%) f49.87( 5.75%) 1123. (0.00000) RY (19) H 22 s( 1.68%)p22.60( 37.86%)d32.93( 55.18%) f 3.16( 5.29%) 1124. (0.00000) RY (20) H 22 s( 61.50%)p 0.21( 13.20%)d 0.34( 20.65%) f 0.08( 4.65%) 1125. (0.00000) RY (21) H 22 s( 1.40%)p31.59( 44.12%)d35.19( 49.16%) f 3.81( 5.32%) 1126. (0.00000) RY (22) H 22 s( 0.02%)p50.35( 0.88%)d99.99( 84.91%) f99.99( 14.19%) 1127. (0.00000) RY (23) H 22 s( 0.06%)p14.21( 0.79%)d99.99( 77.49%) f99.99( 21.66%) 1128. (0.00000) RY (24) H 22 s( 0.06%)p42.74( 2.60%)d99.99( 44.78%) f99.99( 52.56%) 1129. (0.00000) RY (25) H 22 s( 0.01%)p 1.00( 2.02%)d13.53( 27.29%) f35.04( 70.69%) 1130. (0.00000) RY (26) H 22 s( 0.03%)p99.99( 5.23%)d99.99( 37.17%) f99.99( 57.57%) 1131. (0.00000) RY (27) H 22 s( 0.01%)p 1.00( 0.41%)d66.10( 27.39%) f99.99( 72.19%) 1132. (0.00000) RY (28) H 22 s( 0.08%)p89.08( 7.22%)d99.99( 69.55%) f99.99( 23.15%) 1133. (0.00000) RY (29) H 22 s( 0.11%)p99.99( 15.64%)d99.99( 15.86%) f99.99( 68.39%) 1134. (0.00052) RY ( 1) H 23 s( 89.17%)p 0.11( 10.03%)d 0.01( 0.65%) f 0.00( 0.15%) -0.0022 0.9443 0.0020 0.0021 0.0181 -0.1586 0.0421 0.0167 -0.0389 0.0205 0.2432 0.0913 0.0585 0.0189 0.0024 -0.0175 0.0152 0.0186 0.0111 0.0239 -0.0009 0.0612 0.0277 -0.0152 -0.0233 -0.0217 -0.0008 -0.0106 0.0087 0.0063 1135. (0.00015) RY ( 2) H 23 s( 0.52%)p83.77( 43.97%)d99.59( 52.27%) f 6.15( 3.23%) -0.0002 -0.0032 0.0724 0.0015 0.2255 -0.0061 -0.1057 -0.5489 -0.0111 0.2730 0.0088 -0.0362 -0.0169 -0.0147 -0.0176 -0.2720 0.0194 0.6435 -0.0404 -0.1443 0.0177 -0.1050 0.0037 0.0248 0.0780 -0.1364 0.0760 -0.0319 0.0136 0.0044 1136. (0.00012) RY ( 3) H 23 s( 16.89%)p 1.31( 22.13%)d 3.25( 54.88%) f 0.36( 6.10%) 0.0001 -0.0509 0.4068 0.0279 0.1962 -0.3183 -0.1640 0.1158 -0.1009 -0.0798 -0.1450 0.0162 0.0579 -0.2032 0.0072 -0.4267 0.0473 -0.1623 0.0180 -0.1956 -0.0053 0.5080 -0.0109 -0.1787 0.1286 0.0213 0.0560 0.0860 0.0074 0.0390 1137. (0.00005) RY ( 4) H 23 s( 61.96%)p 0.39( 24.04%)d 0.21( 13.29%) f 0.01( 0.71%) 1138. (0.00004) RY ( 5) H 23 s( 14.94%)p 5.13( 76.59%)d 0.45( 6.72%) f 0.12( 1.75%) 1139. (0.00001) RY ( 6) H 23 s( 1.42%)p46.24( 65.62%)d21.79( 30.93%) f 1.44( 2.04%) 1140. (0.00001) RY ( 7) H 23 s( 11.28%)p 5.11( 57.60%)d 2.64( 29.77%) f 0.12( 1.35%) 1141. (0.00000) RY ( 8) H 23 s( 9.81%)p 5.58( 54.76%)d 2.85( 27.94%) f 0.76( 7.49%) 1142. (0.00000) RY ( 9) H 23 s( 1.45%)p15.46( 22.43%)d23.27( 33.75%) f29.21( 42.37%) 1143. (0.00000) RY (10) H 23 s( 0.26%)p26.59( 7.02%)d99.99( 27.46%) f99.99( 65.26%) 1144. (0.00000) RY (11) H 23 s( 0.18%)p99.99( 37.88%)d99.99( 34.47%) f99.99( 27.48%) 1145. (0.00000) RY (12) H 23 s( 0.84%)p43.75( 36.78%)d15.95( 13.41%) f58.26( 48.98%) 1146. (0.00000) RY (13) H 23 s( 1.86%)p21.91( 40.65%)d15.45( 28.67%) f15.54( 28.82%) 1147. (0.00000) RY (14) H 23 s( 1.69%)p15.13( 25.53%)d10.96( 18.49%) f32.16( 54.28%) 1148. (0.00000) RY (15) H 23 s( 9.60%)p 4.69( 45.04%)d 2.92( 28.06%) f 1.80( 17.29%) 1149. (0.00000) RY (16) H 23 s( 9.78%)p 1.19( 11.66%)d 3.07( 30.04%) f 4.96( 48.52%) 1150. (0.00000) RY (17) H 23 s( 27.46%)p 1.85( 50.83%)d 0.49( 13.47%) f 0.30( 8.24%) 1151. (0.00000) RY (18) H 23 s( 12.60%)p 2.89( 36.37%)d 2.37( 29.83%) f 1.68( 21.20%) 1152. (0.00000) RY (19) H 23 s( 0.17%)p99.99( 19.99%)d99.99( 49.17%) f99.99( 30.68%) 1153. (0.00000) RY (20) H 23 s( 3.18%)p23.41( 74.35%)d 6.10( 19.38%) f 0.97( 3.10%) 1154. (0.00000) RY (21) H 23 s( 11.59%)p 2.03( 23.56%)d 4.87( 56.46%) f 0.72( 8.38%) 1155. (0.00000) RY (22) H 23 s( 12.45%)p 2.05( 25.52%)d 4.37( 54.42%) f 0.61( 7.61%) 1156. (0.00000) RY (23) H 23 s( 0.75%)p83.06( 62.50%)d37.40( 28.14%) f11.45( 8.61%) 1157. (0.00000) RY (24) H 23 s( 0.01%)p 1.00( 2.38%)d24.50( 58.23%) f16.57( 39.39%) 1158. (0.00000) RY (25) H 23 s( 0.02%)p99.99( 3.43%)d99.99( 83.07%) f99.99( 13.48%) 1159. (0.00000) RY (26) H 23 s( 0.02%)p99.99( 3.93%)d99.99( 42.44%) f99.99( 53.61%) 1160. (0.00000) RY (27) H 23 s( 0.05%)p30.53( 1.59%)d99.99( 29.05%) f99.99( 69.31%) 1161. (0.00000) RY (28) H 23 s( 0.03%)p60.23( 1.82%)d99.99( 36.59%) f99.99( 61.55%) 1162. (0.00000) RY (29) H 23 s( 0.10%)p99.99( 11.94%)d99.99( 68.94%) f99.99( 19.02%) 1163. (0.00202) RY ( 1) C 24 s( 29.78%)p 2.06( 61.23%)d 0.27( 7.92%) f 0.03( 1.03%)g 0.00( 0.04%) 0.0000 0.0006 0.5457 0.0023 0.0025 0.0022 -0.0006 -0.0021 0.7248 0.0225 -0.0108 -0.0053 0.1913 0.0568 0.0064 -0.0242 0.2075 -0.0419 0.0318 0.0554 0.0901 -0.0093 -0.0579 0.1202 -0.0112 -0.0451 0.1331 -0.0006 -0.0615 0.0191 -0.0065 0.0496 -0.1534 0.0039 -0.0514 0.0003 -0.0620 0.0150 -0.0518 0.0059 0.0056 -0.0081 -0.0192 0.0067 -0.0045 0.0151 -0.0007 0.0117 -0.0092 0.0037 -0.0011 -0.0002 0.0084 -0.0041 -0.0021 -0.0129 0.0067 1164. (0.00138) RY ( 2) C 24 s( 32.03%)p 1.53( 48.90%)d 0.52( 16.78%) f 0.07( 2.13%)g 0.00( 0.16%) 0.0000 -0.0044 0.5658 -0.0054 -0.0077 -0.0052 0.0003 0.0135 -0.3414 0.1895 -0.0303 0.0192 -0.5680 0.0918 -0.0113 -0.0050 0.0483 0.0317 0.0241 0.0963 -0.2252 -0.0213 0.1175 0.1022 -0.0135 -0.0012 0.1311 0.0148 -0.2038 -0.1114 -0.0120 -0.0536 -0.0925 0.0011 0.0285 -0.0027 0.0060 0.0032 -0.0117 0.0035 0.0244 -0.0348 0.0707 -0.0338 0.0018 0.0322 0.1040 -0.0210 0.0072 -0.0100 -0.0106 0.0017 -0.0018 0.0329 0.0009 -0.0060 0.0144 1165. (0.00105) RY ( 3) C 24 s( 6.82%)p 9.25( 63.10%)d 3.68( 25.09%) f 0.71( 4.83%)g 0.02( 0.16%) 0.0000 0.0009 0.2606 -0.0177 0.0035 -0.0046 -0.0001 0.0132 0.1083 0.1365 -0.0051 -0.0013 0.0892 0.0796 0.0069 0.0083 -0.7648 0.0193 -0.0283 -0.0294 0.2430 0.0011 0.1209 -0.2356 0.0105 0.0348 -0.0906 -0.0008 -0.0626 -0.0181 -0.0021 -0.2002 0.2584 0.0113 0.0207 0.0103 0.0834 -0.0464 0.0576 0.0063 0.0864 -0.0330 0.0064 -0.0049 -0.0343 0.0157 0.1530 -0.0424 0.0229 -0.0184 0.0127 -0.0051 -0.0108 0.0020 -0.0187 0.0075 -0.0009 1166. (0.00060) RY ( 4) C 24 s( 6.61%)p10.68( 70.59%)d 3.02( 19.97%) f 0.39( 2.56%)g 0.04( 0.27%) 0.0000 -0.0014 0.2563 -0.0155 0.0088 -0.0080 -0.0002 -0.0105 -0.4802 -0.0409 0.0039 0.0203 0.6621 0.1740 -0.0150 0.0003 0.0545 -0.0361 0.0037 -0.0193 0.0524 -0.0252 -0.0690 -0.0012 -0.0259 0.0484 0.3572 0.0104 0.0229 -0.2367 0.0020 -0.0273 -0.0561 -0.0038 -0.0053 0.0065 0.0025 -0.0348 -0.1220 0.0566 0.0092 0.0085 0.0608 -0.0211 -0.0263 0.0100 -0.0329 0.0014 -0.0087 -0.0143 0.0231 -0.0395 0.0020 -0.0031 0.0177 0.0005 -0.0049 1167. (0.00034) RY ( 5) C 24 s( 10.58%)p 2.99( 31.59%)d 4.44( 46.92%) f 0.80( 8.51%)g 0.23( 2.41%) 0.0000 0.0013 0.3210 -0.0207 -0.0452 0.0165 -0.0002 -0.0230 -0.0659 -0.5207 0.0402 0.0093 -0.0202 -0.1532 -0.0551 0.0081 0.1014 -0.0159 -0.0274 -0.3632 -0.0706 -0.0179 0.2700 -0.2129 -0.0459 -0.2900 -0.1517 0.0313 0.1724 0.0127 0.0371 0.1654 0.2115 -0.0118 0.1087 0.0007 0.0472 0.0338 0.1070 -0.0429 0.0558 0.0158 0.0591 0.0213 -0.1343 0.0229 -0.1749 -0.0113 0.0566 -0.0273 0.0197 0.0323 0.0629 -0.0830 -0.0753 0.0435 0.0165 1168. (0.00032) RY ( 6) C 24 s( 2.42%)p 5.00( 12.10%)d25.47( 61.58%) f 9.38( 22.68%)g 0.51( 1.22%) 0.0000 -0.0013 0.1538 -0.0217 0.0065 -0.0008 0.0011 0.0115 -0.0948 -0.1829 -0.0308 0.0017 0.1691 0.0445 0.0387 -0.0041 -0.2099 -0.0361 -0.0028 0.0977 -0.3288 -0.0106 -0.1376 0.3314 0.0021 -0.0485 -0.1970 -0.0193 0.2571 0.4904 -0.0152 -0.0571 -0.1324 0.0121 0.0478 -0.0126 -0.0203 0.0191 0.0786 -0.0563 0.0311 0.0459 0.2069 -0.0464 0.3308 -0.1203 0.2009 -0.0439 0.0206 0.0308 -0.0186 0.0190 0.0065 0.0315 0.0115 0.0792 -0.0520 1169. (0.00017) RY ( 7) C 24 s( 0.35%)p99.99( 37.50%)d99.99( 37.48%) f67.29( 23.32%)g 3.91( 1.36%) 0.0000 -0.0017 -0.0260 -0.0108 0.0470 -0.0214 -0.0011 -0.0149 -0.0736 0.4536 0.1118 0.0205 0.3161 -0.0141 -0.1478 0.0060 0.1481 -0.0784 -0.0246 -0.0232 -0.1701 0.0438 0.2908 0.0816 0.0465 -0.2385 -0.2773 -0.0424 -0.2990 0.1443 -0.0195 0.0175 0.0586 -0.0027 0.0695 -0.0365 -0.2103 0.0843 0.2305 -0.1390 0.2560 -0.0981 -0.0943 0.0254 -0.0978 0.0909 -0.0036 0.0276 0.0359 -0.0182 -0.0071 0.0754 -0.0097 -0.0127 -0.0149 0.0130 0.0746 1170. (0.00009) RY ( 8) C 24 s( 3.53%)p 5.16( 18.21%)d11.66( 41.16%) f10.22( 36.09%)g 0.28( 1.00%) 1171. (0.00008) RY ( 9) C 24 s( 0.80%)p21.41( 17.12%)d77.83( 62.23%) f23.33( 18.65%)g 1.50( 1.20%) 1172. (0.00006) RY (10) C 24 s( 1.31%)p 5.41( 7.10%)d49.61( 65.16%) f18.42( 24.20%)g 1.69( 2.23%) 1173. (0.00004) RY (11) C 24 s( 0.97%)p22.80( 22.18%)d61.96( 60.29%) f13.60( 13.24%)g 3.41( 3.32%) 1174. (0.00003) RY (12) C 24 s( 0.38%)p33.32( 12.51%)d99.99( 64.15%) f55.42( 20.81%)g 5.74( 2.15%) 1175. (0.00002) RY (13) C 24 s( 1.80%)p19.97( 35.91%)d27.82( 50.03%) f 5.62( 10.10%)g 1.20( 2.16%) 1176. (0.00002) RY (14) C 24 s( 17.66%)p 1.23( 21.64%)d 1.29( 22.87%) f 1.86( 32.87%)g 0.28( 4.96%) 1177. (0.00002) RY (15) C 24 s( 4.08%)p 3.22( 13.13%)d 9.34( 38.06%) f 8.31( 33.89%)g 2.66( 10.84%) 1178. (0.00001) RY (16) C 24 s( 1.47%)p12.12( 17.80%)d32.75( 48.07%) f19.86( 29.15%)g 2.39( 3.51%) 1179. (0.00001) RY (17) C 24 s( 8.11%)p 2.79( 22.63%)d 2.48( 20.14%) f 5.60( 45.45%)g 0.45( 3.68%) 1180. (0.00001) RY (18) C 24 s( 22.56%)p 0.66( 14.96%)d 1.56( 35.18%) f 1.12( 25.16%)g 0.09( 2.14%) 1181. (0.00001) RY (19) C 24 s( 0.46%)p20.33( 9.39%)d63.51( 29.34%) f99.99( 53.36%)g16.13( 7.45%) 1182. (0.00001) RY (20) C 24 s( 40.01%)p 0.28( 11.22%)d 0.63( 25.08%) f 0.44( 17.80%)g 0.15( 5.89%) 1183. (0.00000) RY (21) C 24 s( 4.71%)p 6.92( 32.57%)d 6.78( 31.89%) f 5.67( 26.68%)g 0.88( 4.15%) 1184. (0.00000) RY (22) C 24 s( 16.73%)p 0.48( 8.07%)d 0.79( 13.17%) f 1.52( 25.45%)g 2.19( 36.58%) 1185. (0.00000) RY (23) C 24 s( 13.65%)p 0.63( 8.65%)d 1.65( 22.47%) f 1.60( 21.81%)g 2.45( 33.42%) 1186. (0.00000) RY (24) C 24 s( 5.37%)p 2.61( 14.02%)d 4.47( 24.01%) f 3.87( 20.79%)g 6.67( 35.81%) 1187. (0.00000) RY (25) C 24 s( 10.80%)p 1.31( 14.19%)d 1.42( 15.39%) f 1.85( 19.95%)g 3.67( 39.67%) 1188. (0.00000) RY (26) C 24 s( 3.35%)p 1.79( 5.99%)d 3.11( 10.43%) f 7.23( 24.25%)g16.69( 55.97%) 1189. (0.00000) RY (27) C 24 s( 3.24%)p 1.27( 4.10%)d 8.55( 27.73%) f 7.18( 23.29%)g12.83( 41.63%) 1190. (0.00000) RY (28) C 24 s( 0.34%)p44.68( 15.13%)d74.32( 25.17%) f93.76( 31.75%)g81.53( 27.61%) 1191. (0.00000) RY (29) C 24 s( 9.30%)p 1.65( 15.31%)d 1.98( 18.39%) f 4.59( 42.69%)g 1.54( 14.32%) 1192. (0.00000) RY (30) C 24 s( 1.81%)p 6.99( 12.65%)d25.24( 45.65%) f12.95( 23.42%)g 9.10( 16.47%) 1193. (0.00000) RY (31) C 24 s( 8.47%)p 4.61( 39.04%)d 3.09( 26.23%) f 1.45( 12.26%)g 1.65( 14.00%) 1194. (0.00000) RY (32) C 24 s( 0.92%)p25.50( 23.42%)d33.63( 30.89%) f30.52( 28.03%)g18.23( 16.74%) 1195. (0.00000) RY (33) C 24 s( 19.83%)p 0.45( 8.83%)d 2.14( 42.50%) f 1.20( 23.80%)g 0.25( 5.04%) 1196. (0.00000) RY (34) C 24 s( 10.31%)p 1.07( 10.99%)d 2.85( 29.40%) f 3.92( 40.46%)g 0.86( 8.84%) 1197. (0.00000) RY (35) C 24 s( 2.34%)p 5.83( 13.64%)d22.63( 52.99%) f10.42( 24.40%)g 2.83( 6.62%) 1198. (0.00000) RY (36) C 24 s( 1.46%)p 6.09( 8.87%)d16.99( 24.76%) f33.65( 49.04%)g10.89( 15.88%) 1199. (0.00000) RY (37) C 24 s( 80.79%)p 0.01( 0.52%)d 0.09( 6.94%) f 0.11( 9.06%)g 0.03( 2.69%) 1200. (0.00000) RY (38) C 24 s( 4.95%)p 0.13( 0.66%)d 1.33( 6.60%) f14.55( 72.03%)g 3.18( 15.76%) 1201. (0.00000) RY (39) C 24 s( 7.58%)p 0.40( 3.02%)d 2.91( 22.06%) f 3.96( 30.04%)g 4.92( 37.31%) 1202. (0.00000) RY (40) C 24 s( 4.06%)p 1.14( 4.63%)d 2.32( 9.41%) f 4.57( 18.58%)g15.59( 63.32%) 1203. (0.00000) RY (41) C 24 s( 4.24%)p 0.97( 4.12%)d 4.87( 20.63%) f 7.15( 30.30%)g 9.61( 40.71%) 1204. (0.00000) RY (42) C 24 s( 0.61%)p 4.74( 2.91%)d29.46( 18.12%) f99.99( 69.08%)g15.09( 9.28%) 1205. (0.00000) RY (43) C 24 s( 5.64%)p 1.18( 6.67%)d 2.17( 12.27%) f10.06( 56.77%)g 3.30( 18.64%) 1206. (0.00000) RY (44) C 24 s( 5.95%)p 0.35( 2.08%)d 3.67( 21.82%) f 6.54( 38.93%)g 5.25( 31.22%) 1207. (0.00000) RY (45) C 24 s( 25.51%)p 0.23( 5.99%)d 0.47( 12.09%) f 0.82( 20.81%)g 1.40( 35.60%) 1208. (0.00000) RY (46) C 24 s( 17.25%)p 0.20( 3.52%)d 0.91( 15.66%) f 1.88( 32.52%)g 1.80( 31.05%) 1209. (0.00000) RY (47) C 24 s( 4.83%)p 4.12( 19.92%)d 3.01( 14.55%) f 4.06( 19.63%)g 8.50( 41.07%) 1210. (0.00000) RY (48) C 24 s( 9.78%)p 2.23( 21.81%)d 1.05( 10.25%) f 2.80( 27.37%)g 3.15( 30.79%) 1211. (0.00000) RY (49) C 24 s( 2.65%)p 2.84( 7.52%)d14.80( 39.24%) f11.28( 29.92%)g 7.80( 20.67%) 1212. (0.00000) RY (50) C 24 s( 9.38%)p 1.02( 9.59%)d 1.55( 14.53%) f 1.48( 13.92%)g 5.60( 52.58%) 1213. (0.00000) RY (51) C 24 s( 0.56%)p18.05( 10.17%)d71.98( 40.57%) f58.79( 33.14%)g27.59( 15.55%) 1214. (0.00000) RY (52) C 24 s( 11.93%)p 1.09( 13.02%)d 1.37( 16.37%) f 2.84( 33.89%)g 2.08( 24.79%) 1215. (0.00088) RY ( 1) H 25 s( 84.97%)p 0.17( 14.37%)d 0.01( 0.63%) f 0.00( 0.03%) 0.0001 0.9218 -0.0020 -0.0006 -0.2471 -0.0447 -0.0466 -0.2706 -0.0506 -0.0140 -0.0438 0.0103 -0.0220 0.0177 0.0023 0.0166 0.0069 -0.0607 0.0077 0.0418 0.0018 0.0037 0.0140 -0.0038 0.0076 -0.0109 0.0081 -0.0006 0.0018 0.0003 1216. (0.00026) RY ( 2) H 25 s( 9.87%)p 6.66( 65.70%)d 2.39( 23.55%) f 0.09( 0.89%) 0.0009 0.3137 0.0028 0.0148 0.4127 0.1198 -0.0735 0.6347 0.1471 -0.0589 -0.1948 0.0323 0.0059 0.0002 -0.0210 0.3078 -0.0113 0.3148 -0.0397 -0.0271 -0.0073 -0.1907 0.0479 -0.0340 0.0546 0.0622 0.0140 0.0264 -0.0009 0.0024 1217. (0.00020) RY ( 3) H 25 s( 3.20%)p19.89( 63.65%)d 9.54( 30.54%) f 0.81( 2.61%) -0.0023 0.0291 0.1695 -0.0493 -0.5802 -0.0207 0.0600 0.4930 0.0436 -0.0164 0.1568 0.1496 -0.0605 0.1274 -0.0083 -0.2928 0.0368 0.2676 -0.0318 -0.2022 0.0149 0.2971 -0.0049 0.0827 -0.0689 0.0935 -0.0575 0.0430 -0.0218 0.0107 1218. (0.00007) RY ( 4) H 25 s( 83.98%)p 0.09( 7.58%)d 0.09( 7.74%) f 0.01( 0.70%) 1219. (0.00005) RY ( 5) H 25 s( 0.12%)p99.99( 73.21%)d99.99( 24.74%) f15.81( 1.92%) 1220. (0.00003) RY ( 6) H 25 s( 2.94%)p21.47( 63.18%)d10.41( 30.63%) f 1.10( 3.25%) 1221. (0.00002) RY ( 7) H 25 s( 0.80%)p89.13( 71.15%)d28.85( 23.03%) f 6.30( 5.03%) 1222. (0.00002) RY ( 8) H 25 s( 12.64%)p 3.04( 38.46%)d 3.73( 47.10%) f 0.14( 1.80%) 1223. (0.00001) RY ( 9) H 25 s( 5.36%)p13.77( 73.84%)d 3.43( 18.38%) f 0.45( 2.41%) 1224. (0.00001) RY (10) H 25 s( 16.41%)p 0.93( 15.31%)d 3.75( 61.60%) f 0.41( 6.68%) 1225. (0.00001) RY (11) H 25 s( 1.99%)p13.12( 26.15%)d33.74( 67.25%) f 2.31( 4.61%) 1226. (0.00000) RY (12) H 25 s( 3.32%)p22.08( 73.30%)d 6.19( 20.54%) f 0.86( 2.84%) 1227. (0.00000) RY (13) H 25 s( 55.31%)p 0.15( 8.34%)d 0.56( 31.07%) f 0.10( 5.28%) 1228. (0.00000) RY (14) H 25 s( 0.33%)p99.99( 34.20%)d67.65( 22.30%) f99.99( 43.17%) 1229. (0.00000) RY (15) H 25 s( 0.08%)p62.93( 5.09%)d99.99( 16.78%) f99.99( 78.05%) 1230. (0.00000) RY (16) H 25 s( 1.72%)p11.49( 19.77%)d11.03( 18.98%) f34.60( 59.53%) 1231. (0.00000) RY (17) H 25 s( 2.88%)p18.44( 53.11%)d 6.96( 20.05%) f 8.32( 23.96%) 1232. (0.00000) RY (18) H 25 s( 0.46%)p91.10( 42.09%)d40.45( 18.69%) f83.87( 38.75%) 1233. (0.00000) RY (19) H 25 s( 7.29%)p 3.84( 27.96%)d 7.84( 57.14%) f 1.04( 7.61%) 1234. (0.00000) RY (20) H 25 s( 2.14%)p 4.32( 9.23%)d26.28( 56.21%) f15.16( 32.42%) 1235. (0.00000) RY (21) H 25 s( 0.12%)p19.73( 2.33%)d99.99( 67.84%) f99.99( 29.71%) 1236. (0.00000) RY (22) H 25 s( 0.00%)p 1.00( 4.04%)d10.30( 41.65%) f13.43( 54.31%) 1237. (0.00000) RY (23) H 25 s( 0.15%)p54.98( 8.26%)d99.99( 62.67%) f99.99( 28.92%) 1238. (0.00000) RY (24) H 25 s( 0.01%)p99.99( 5.39%)d99.99( 50.46%) f99.99( 44.14%) 1239. (0.00000) RY (25) H 25 s( 0.09%)p86.23( 7.76%)d99.99( 40.29%) f99.99( 51.86%) 1240. (0.00000) RY (26) H 25 s( 0.91%)p 8.55( 7.80%)d45.22( 41.25%) f54.85( 50.03%) 1241. (0.00000) RY (27) H 25 s( 0.04%)p99.99( 3.70%)d99.99( 50.07%) f99.99( 46.19%) 1242. (0.00000) RY (28) H 25 s( 0.26%)p99.99( 34.49%)d80.44( 21.23%) f99.99( 44.02%) 1243. (0.00000) RY (29) H 25 s( 2.67%)p15.16( 40.47%)d10.34( 27.60%) f10.96( 29.26%) 1244. (0.00050) RY ( 1) H 26 s( 87.02%)p 0.14( 12.16%)d 0.01( 0.69%) f 0.00( 0.12%) -0.0032 0.9328 -0.0130 -0.0002 0.2630 0.0997 0.0550 0.0714 -0.0892 0.0423 -0.0418 -0.1482 -0.0305 0.0441 0.0237 -0.0489 0.0061 0.0221 0.0027 0.0167 0.0165 -0.0262 -0.0154 -0.0017 0.0092 0.0105 -0.0064 -0.0105 0.0143 -0.0261 1245. (0.00016) RY ( 2) H 26 s( 11.06%)p 4.07( 44.97%)d 3.78( 41.82%) f 0.19( 2.15%) -0.0025 0.0424 0.3283 -0.0321 -0.0275 -0.0347 -0.0297 -0.0370 0.0082 0.0133 0.6004 0.1708 -0.2358 0.1364 -0.0034 -0.5268 0.0556 -0.3247 0.0288 0.0931 0.0047 0.0623 0.0098 -0.0848 -0.0041 0.0009 0.0558 0.0989 -0.0367 -0.0025 1246. (0.00013) RY ( 3) H 26 s( 5.84%)p 7.02( 41.03%)d 8.44( 49.34%) f 0.65( 3.78%) -0.0002 0.0641 0.2322 0.0210 -0.2990 -0.1367 0.1324 0.4976 0.0154 -0.1644 -0.0869 -0.0353 0.0328 -0.2743 0.0391 0.1020 -0.0059 -0.1198 -0.0097 0.5968 -0.0494 -0.1817 -0.0084 -0.0051 0.0385 -0.0230 -0.0082 0.0142 -0.1867 -0.0253 1247. (0.00007) RY ( 4) H 26 s( 51.10%)p 0.46( 23.44%)d 0.46( 23.65%) f 0.04( 1.81%) 1248. (0.00004) RY ( 5) H 26 s( 18.80%)p 3.61( 67.94%)d 0.66( 12.33%) f 0.05( 0.93%) 1249. (0.00002) RY ( 6) H 26 s( 1.80%)p33.98( 61.06%)d19.04( 34.22%) f 1.63( 2.92%) 1250. (0.00001) RY ( 7) H 26 s( 6.39%)p 8.37( 53.44%)d 5.71( 36.48%) f 0.58( 3.70%) 1251. (0.00001) RY ( 8) H 26 s( 2.95%)p26.98( 79.68%)d 5.06( 14.95%) f 0.82( 2.42%) 1252. (0.00001) RY ( 9) H 26 s( 17.43%)p 3.01( 52.44%)d 1.37( 23.94%) f 0.35( 6.18%) 1253. (0.00000) RY (10) H 26 s( 0.75%)p62.23( 46.87%)d60.17( 45.33%) f 9.35( 7.05%) 1254. (0.00000) RY (11) H 26 s( 1.26%)p40.48( 51.14%)d11.21( 14.16%) f26.47( 33.44%) 1255. (0.00000) RY (12) H 26 s( 2.03%)p 5.63( 11.41%)d 8.21( 16.62%) f34.53( 69.94%) 1256. (0.00000) RY (13) H 26 s( 0.06%)p99.99( 18.29%)d99.99( 11.12%) f99.99( 70.53%) 1257. (0.00000) RY (14) H 26 s( 3.47%)p 6.36( 22.08%)d11.82( 41.04%) f 9.63( 33.41%) 1258. (0.00000) RY (15) H 26 s( 0.26%)p99.99( 30.50%)d78.63( 20.52%) f99.99( 48.72%) 1259. (0.00000) RY (16) H 26 s( 10.56%)p 3.64( 38.41%)d 2.02( 21.39%) f 2.81( 29.64%) 1260. (0.00000) RY (17) H 26 s( 12.30%)p 3.91( 48.10%)d 1.92( 23.64%) f 1.30( 15.96%) 1261. (0.00000) RY (18) H 26 s( 10.96%)p 2.54( 27.81%)d 3.45( 37.85%) f 2.13( 23.38%) 1262. (0.00000) RY (19) H 26 s( 1.76%)p21.40( 37.75%)d29.10( 51.35%) f 5.18( 9.14%) 1263. (0.00000) RY (20) H 26 s( 44.68%)p 0.54( 23.91%)d 0.42( 18.73%) f 0.28( 12.69%) 1264. (0.00000) RY (21) H 26 s( 7.31%)p 4.28( 31.32%)d 3.57( 26.10%) f 4.82( 35.26%) 1265. (0.00000) RY (22) H 26 s( 1.65%)p21.17( 34.91%)d33.31( 54.93%) f 5.16( 8.51%) 1266. (0.00000) RY (23) H 26 s( 0.03%)p99.99( 3.89%)d99.99( 71.37%) f99.99( 24.71%) 1267. (0.00000) RY (24) H 26 s( 0.01%)p99.99( 4.04%)d99.99( 73.18%) f99.99( 22.77%) 1268. (0.00000) RY (25) H 26 s( 0.06%)p44.33( 2.83%)d99.99( 66.91%) f99.99( 30.20%) 1269. (0.00000) RY (26) H 26 s( 0.03%)p67.88( 2.12%)d99.99( 87.59%) f99.99( 10.26%) 1270. (0.00000) RY (27) H 26 s( 0.06%)p99.99( 6.82%)d99.99( 34.48%) f99.99( 58.63%) 1271. (0.00000) RY (28) H 26 s( 0.03%)p99.99( 7.94%)d99.99( 22.41%) f99.99( 69.62%) 1272. (0.00000) RY (29) H 26 s( 0.40%)p34.11( 13.61%)d59.78( 23.86%) f99.99( 62.13%) 1273. (0.00159) RY ( 1) C 27 s( 56.91%)p 0.50( 28.40%)d 0.24( 13.83%) f 0.01( 0.76%)g 0.00( 0.11%) 0.0000 -0.0029 0.7543 -0.0026 -0.0088 -0.0021 -0.0002 0.0159 -0.0481 0.1178 -0.0459 -0.0126 0.5019 -0.1014 0.0061 -0.0006 -0.0519 -0.0146 0.0108 -0.0795 -0.2184 0.0273 -0.0455 0.0705 -0.0033 0.0575 0.0333 -0.0082 0.2106 0.1597 0.0045 -0.0404 0.0025 -0.0222 0.0182 0.0009 -0.0024 -0.0013 -0.0454 0.0200 0.0173 -0.0073 0.0183 0.0065 -0.0264 0.0521 -0.0239 -0.0070 0.0048 -0.0052 0.0056 0.0095 -0.0039 0.0072 -0.0069 -0.0253 -0.0127 1274. (0.00112) RY ( 2) C 27 s( 1.58%)p53.62( 84.66%)d 6.29( 9.93%) f 2.31( 3.64%)g 0.12( 0.19%) 0.0000 0.0032 0.1249 0.0136 -0.0014 -0.0003 -0.0002 0.0000 0.0534 0.0089 -0.0068 0.0115 -0.3014 -0.0180 -0.0018 0.0209 -0.8662 0.0053 -0.0399 0.0257 0.0246 0.0074 0.1764 0.2025 -0.0111 0.0487 -0.0773 0.0004 0.0132 0.1181 0.0037 0.0520 0.0185 -0.0132 0.1009 -0.0414 0.0434 -0.0112 0.1289 -0.0459 0.0111 0.0061 -0.0163 0.0270 0.0291 -0.0066 0.0408 -0.0100 -0.0168 0.0153 0.0078 -0.0302 0.0087 0.0046 -0.0023 -0.0158 -0.0062 1275. (0.00098) RY ( 3) C 27 s( 11.15%)p 7.03( 78.34%)d 0.85( 9.48%) f 0.08( 0.92%)g 0.01( 0.12%) 0.0000 0.0032 0.3337 0.0086 0.0010 0.0070 -0.0002 0.0097 0.8494 -0.0284 -0.0084 0.0118 -0.2121 -0.0347 -0.0141 0.0057 0.1185 0.0163 0.0015 0.1072 0.1507 -0.0009 -0.0412 -0.1478 -0.0069 -0.0798 -0.0296 0.0054 -0.0687 -0.1557 -0.0003 0.0254 0.0115 -0.0002 -0.0415 0.0183 0.0098 0.0118 0.0442 -0.0160 0.0503 -0.0152 -0.0224 -0.0077 -0.0139 -0.0077 -0.0295 0.0158 -0.0056 -0.0057 -0.0173 -0.0124 0.0079 0.0043 0.0028 0.0177 -0.0159 1276. (0.00051) RY ( 4) C 27 s( 8.41%)p 7.04( 59.16%)d 2.94( 24.73%) f 0.87( 7.28%)g 0.05( 0.43%) 0.0000 -0.0035 0.2880 -0.0203 0.0261 -0.0073 -0.0015 0.0012 -0.2770 0.0606 -0.0157 -0.0164 -0.6130 -0.1971 0.0270 0.0108 0.3025 0.0558 -0.0238 -0.0745 -0.2213 0.0075 -0.0042 -0.1018 -0.0156 -0.1055 -0.3158 -0.0072 0.0726 0.1954 -0.0027 0.1518 0.0649 -0.0209 -0.0096 0.0109 0.0889 0.0178 0.1311 -0.0248 0.1073 -0.0398 0.0621 -0.0324 -0.0301 0.0136 0.1595 -0.0448 -0.0223 -0.0081 0.0228 -0.0329 0.0005 -0.0217 0.0221 -0.0210 0.0261 1277. (0.00030) RY ( 5) C 27 s( 1.20%)p15.62( 18.82%)d49.80( 59.97%) f15.39( 18.53%)g 1.22( 1.47%) 0.0000 -0.0025 0.1067 -0.0069 0.0037 -0.0243 0.0004 -0.0241 -0.1971 0.2577 0.1096 -0.0178 -0.2108 0.0888 0.1049 0.0016 -0.0460 0.0674 0.0010 0.3257 0.1380 -0.0275 -0.1054 -0.1281 -0.0018 0.0286 0.1561 0.0073 0.3632 -0.3057 0.0012 -0.3234 0.3007 0.0267 -0.0676 -0.0067 -0.0585 -0.0064 0.0050 0.0073 -0.0514 -0.0105 -0.2259 0.0791 -0.2711 0.1295 -0.1536 0.0575 -0.0204 0.0203 -0.0090 0.0182 0.0055 0.0568 0.0443 0.0618 -0.0666 1278. (0.00029) RY ( 6) C 27 s( 3.66%)p 4.13( 15.11%)d17.55( 64.19%) f 4.40( 16.10%)g 0.26( 0.94%) 0.0000 -0.0014 0.1905 -0.0068 0.0094 -0.0117 0.0008 0.0044 -0.0656 0.0338 -0.0128 -0.0097 -0.3340 -0.1138 0.0093 0.0029 0.1424 -0.0210 -0.0044 -0.0136 -0.0945 0.0081 0.1733 0.2947 0.0125 0.2564 0.4846 0.0101 -0.1518 -0.1662 -0.0230 -0.1051 -0.3908 -0.0053 0.0011 -0.0351 0.1012 -0.0319 -0.2190 0.0641 -0.2648 0.0823 -0.0017 0.0572 0.0959 -0.0645 -0.0485 0.0234 0.0482 -0.0067 0.0173 0.0659 0.0030 -0.0162 -0.0262 0.0324 0.0206 1279. (0.00019) RY ( 7) C 27 s( 0.99%)p38.28( 37.96%)d40.99( 40.65%) f17.30( 17.16%)g 3.26( 3.24%) 0.0000 0.0078 0.0816 -0.0176 -0.0495 0.0210 -0.0011 -0.0173 -0.0525 -0.6030 0.0058 -0.0091 0.0284 0.1027 0.0116 0.0050 -0.0033 -0.0245 -0.0272 0.4807 -0.3254 0.0579 -0.0691 0.0751 -0.0317 -0.0517 -0.0875 -0.0183 -0.1306 -0.0275 0.0711 -0.0487 -0.1195 -0.0675 0.0309 -0.0355 -0.1595 -0.0012 -0.0028 -0.0020 -0.0512 -0.0016 -0.2134 0.0116 -0.2233 0.0005 0.2140 0.0014 -0.0558 -0.0336 -0.0209 0.0309 0.0752 -0.0134 0.0611 0.1219 -0.0477 1280. (0.00010) RY ( 8) C 27 s( 0.68%)p37.70( 25.56%)d96.65( 65.52%) f11.59( 7.85%)g 0.57( 0.38%) 1281. (0.00008) RY ( 9) C 27 s( 4.49%)p 1.17( 5.26%)d15.29( 68.72%) f 4.45( 20.01%)g 0.34( 1.51%) 1282. (0.00005) RY (10) C 27 s( 1.33%)p 5.90( 7.86%)d37.59( 50.05%) f29.99( 39.94%)g 0.61( 0.82%) 1283. (0.00004) RY (11) C 27 s( 0.72%)p13.26( 9.50%)d86.62( 62.11%) f36.65( 26.28%)g 1.94( 1.39%) 1284. (0.00003) RY (12) C 27 s( 12.24%)p 0.79( 9.67%)d 3.55( 43.52%) f 2.61( 31.97%)g 0.21( 2.60%) 1285. (0.00002) RY (13) C 27 s( 2.96%)p 9.58( 28.37%)d13.00( 38.50%) f 8.96( 26.54%)g 1.22( 3.63%) 1286. (0.00002) RY (14) C 27 s( 3.21%)p15.41( 49.43%)d11.50( 36.90%) f 2.78( 8.91%)g 0.48( 1.55%) 1287. (0.00001) RY (15) C 27 s( 2.16%)p 5.36( 11.56%)d21.30( 45.96%) f16.86( 36.39%)g 1.82( 3.93%) 1288. (0.00001) RY (16) C 27 s( 25.32%)p 0.70( 17.77%)d 1.74( 44.07%) f 0.39( 9.76%)g 0.12( 3.07%) 1289. (0.00001) RY (17) C 27 s( 0.41%)p18.38( 7.62%)d52.38( 21.71%) f99.99( 61.16%)g21.94( 9.09%) 1290. (0.00001) RY (18) C 27 s( 19.84%)p 1.15( 22.91%)d 1.23( 24.48%) f 1.19( 23.55%)g 0.47( 9.23%) 1291. (0.00000) RY (19) C 27 s( 22.70%)p 0.75( 17.06%)d 1.31( 29.69%) f 0.87( 19.75%)g 0.48( 10.81%) 1292. (0.00000) RY (20) C 27 s( 2.80%)p 9.58( 26.84%)d 8.02( 22.45%) f15.85( 44.38%)g 1.26( 3.53%) 1293. (0.00000) RY (21) C 27 s( 1.06%)p18.64( 19.70%)d10.48( 11.08%) f48.16( 50.91%)g16.32( 17.25%) 1294. (0.00000) RY (22) C 27 s( 8.57%)p 0.10( 0.87%)d 2.86( 24.49%) f 3.23( 27.66%)g 4.48( 38.40%) 1295. (0.00000) RY (23) C 27 s( 15.41%)p 1.09( 16.78%)d 0.74( 11.45%) f 1.73( 26.67%)g 1.93( 29.70%) 1296. (0.00000) RY (24) C 27 s( 24.99%)p 0.17( 4.36%)d 0.75( 18.85%) f 1.02( 25.43%)g 1.05( 26.37%) 1297. (0.00000) RY (25) C 27 s( 15.45%)p 0.30( 4.59%)d 1.37( 21.17%) f 1.45( 22.43%)g 2.35( 36.36%) 1298. (0.00000) RY (26) C 27 s( 20.45%)p 0.60( 12.32%)d 0.98( 20.12%) f 1.13( 23.15%)g 1.17( 23.96%) 1299. (0.00000) RY (27) C 27 s( 4.24%)p 1.63( 6.90%)d 7.25( 30.78%) f 8.31( 35.25%)g 5.38( 22.83%) 1300. (0.00000) RY (28) C 27 s( 3.66%)p 3.63( 13.29%)d 6.40( 23.42%) f11.20( 40.98%)g 5.10( 18.65%) 1301. (0.00000) RY (29) C 27 s( 20.98%)p 1.05( 22.01%)d 0.66( 13.95%) f 0.69( 14.38%)g 1.37( 28.68%) 1302. (0.00000) RY (30) C 27 s( 5.97%)p 5.38( 32.12%)d 3.25( 19.42%) f 3.44( 20.53%)g 3.68( 21.96%) 1303. (0.00000) RY (31) C 27 s( 1.65%)p12.08( 19.88%)d18.10( 29.79%) f22.47( 37.00%)g 7.10( 11.68%) 1304. (0.00000) RY (32) C 27 s( 2.56%)p 2.30( 5.89%)d22.59( 57.78%) f 5.56( 14.24%)g 7.64( 19.54%) 1305. (0.00000) RY (33) C 27 s( 3.10%)p 5.66( 17.55%)d 8.72( 27.03%) f12.88( 39.93%)g 4.00( 12.40%) 1306. (0.00000) RY (34) C 27 s( 3.98%)p 1.86( 7.41%)d10.37( 41.32%) f 6.91( 27.52%)g 4.96( 19.77%) 1307. (0.00000) RY (35) C 27 s( 3.35%)p 8.70( 29.10%)d11.57( 38.71%) f 5.94( 19.86%)g 2.69( 8.99%) 1308. (0.00000) RY (36) C 27 s( 8.62%)p 3.30( 28.48%)d 4.43( 38.19%) f 1.86( 16.03%)g 1.01( 8.69%) 1309. (0.00000) RY (37) C 27 s( 11.57%)p 2.12( 24.54%)d 2.57( 29.72%) f 2.62( 30.32%)g 0.33( 3.85%) 1310. (0.00000) RY (38) C 27 s( 82.95%)p 0.00( 0.09%)d 0.07( 5.47%) f 0.05( 4.06%)g 0.09( 7.43%) 1311. (0.00000) RY (39) C 27 s( 4.38%)p 0.87( 3.80%)d 7.54( 33.02%) f 6.01( 26.31%)g 7.42( 32.49%) 1312. (0.00000) RY (40) C 27 s( 1.24%)p 1.06( 1.31%)d14.27( 17.69%) f31.68( 39.29%)g32.64( 40.47%) 1313. (0.00000) RY (41) C 27 s( 11.08%)p 0.07( 0.82%)d 1.07( 11.87%) f 1.71( 18.90%)g 5.17( 57.33%) 1314. (0.00000) RY (42) C 27 s( 7.48%)p 0.09( 0.69%)d 1.15( 8.60%) f 9.46( 70.77%)g 1.66( 12.46%) 1315. (0.00000) RY (43) C 27 s( 5.03%)p 3.21( 16.16%)d 4.72( 23.76%) f 5.59( 28.11%)g 5.35( 26.94%) 1316. (0.00000) RY (44) C 27 s( 1.54%)p 1.66( 2.56%)d23.42( 36.16%) f25.48( 39.34%)g13.21( 20.40%) 1317. (0.00000) RY (45) C 27 s( 6.41%)p 1.20( 7.71%)d 3.27( 20.96%) f 8.53( 54.71%)g 1.59( 10.21%) 1318. (0.00000) RY (46) C 27 s( 1.66%)p 1.63( 2.70%)d10.63( 17.60%) f30.87( 51.11%)g16.27( 26.93%) 1319. (0.00000) RY (47) C 27 s( 2.43%)p 1.78( 4.32%)d 7.32( 17.79%) f 3.64( 8.85%)g27.41( 66.60%) 1320. (0.00000) RY (48) C 27 s( 3.41%)p 0.60( 2.06%)d 4.03( 13.75%) f17.42( 59.38%)g 6.27( 21.39%) 1321. (0.00000) RY (49) C 27 s( 5.77%)p 0.60( 3.48%)d 2.17( 12.53%) f 6.17( 35.61%)g 7.38( 42.61%) 1322. (0.00000) RY (50) C 27 s( 4.82%)p 0.27( 1.29%)d 3.24( 15.63%) f 8.14( 39.25%)g 8.09( 39.02%) 1323. (0.00000) RY (51) C 27 s( 5.41%)p 1.69( 9.15%)d 4.30( 23.26%) f 1.37( 7.42%)g10.13( 54.76%) 1324. (0.00000) RY (52) C 27 s( 18.10%)p 0.92( 16.62%)d 0.44( 7.88%) f 1.30( 23.61%)g 1.87( 33.79%) 1325. (0.00039) RY ( 1) H 28 s( 87.53%)p 0.11( 9.70%)d 0.03( 2.57%) f 0.00( 0.20%) -0.0019 0.9345 -0.0438 -0.0033 0.0679 0.0935 0.0476 0.2190 0.0567 -0.0179 0.1647 0.0115 0.0513 -0.0927 0.0043 -0.0091 0.0182 -0.0690 0.0187 0.0980 0.0052 0.0374 0.0226 -0.0388 -0.0016 0.0010 -0.0044 0.0186 0.0019 0.0118 1326. (0.00019) RY ( 2) H 28 s( 8.47%)p 7.12( 60.26%)d 3.61( 30.52%) f 0.09( 0.75%) -0.0007 0.2289 0.1796 0.0014 0.3735 0.0672 -0.0441 -0.5921 -0.1757 0.1108 -0.1832 -0.1609 0.0585 0.2964 -0.0342 -0.1057 0.0501 0.3055 -0.0486 -0.2547 0.0335 0.2021 0.0020 -0.0331 -0.0220 -0.0393 0.0261 -0.0593 0.0126 -0.0066 1327. (0.00014) RY ( 3) H 28 s( 10.07%)p 4.79( 48.23%)d 3.79( 38.14%) f 0.35( 3.55%) -0.0025 0.1274 0.2872 0.0440 -0.4598 -0.2479 0.1061 -0.3231 -0.0540 0.0166 0.2897 -0.0763 -0.0311 0.1107 -0.0223 0.3936 -0.0011 0.2520 -0.0260 0.2128 -0.0116 -0.3188 0.0506 0.1276 -0.0322 -0.0794 -0.0755 -0.0595 -0.0351 -0.0380 1328. (0.00013) RY ( 4) H 28 s( 63.67%)p 0.31( 20.01%)d 0.24( 15.33%) f 0.02( 0.99%) 0.0029 0.0387 0.7970 0.0002 -0.0643 -0.3375 -0.1394 0.1492 -0.0231 -0.0823 -0.1736 0.0486 0.0253 -0.1283 0.0080 -0.1132 0.0215 -0.2546 0.0168 -0.0720 0.0154 0.2285 -0.0265 -0.0406 0.0143 0.0603 0.0078 0.0589 0.0135 0.0266 1329. (0.00004) RY ( 5) H 28 s( 9.64%)p 8.11( 78.20%)d 1.14( 10.96%) f 0.12( 1.19%) 1330. (0.00002) RY ( 6) H 28 s( 0.94%)p78.08( 73.21%)d23.64( 22.16%) f 3.93( 3.69%) 1331. (0.00002) RY ( 7) H 28 s( 3.33%)p16.55( 55.07%)d11.92( 39.67%) f 0.58( 1.93%) 1332. (0.00001) RY ( 8) H 28 s( 4.74%)p10.99( 52.11%)d 7.41( 35.15%) f 1.69( 8.00%) 1333. (0.00001) RY ( 9) H 28 s( 1.92%)p14.70( 28.17%)d32.53( 62.32%) f 3.97( 7.60%) 1334. (0.00000) RY (10) H 28 s( 16.62%)p 3.28( 54.58%)d 1.67( 27.73%) f 0.06( 1.07%) 1335. (0.00000) RY (11) H 28 s( 0.08%)p99.99( 21.15%)d99.99( 74.62%) f50.94( 4.15%) 1336. (0.00000) RY (12) H 28 s( 2.32%)p22.48( 52.05%)d17.67( 40.91%) f 2.04( 4.73%) 1337. (0.00000) RY (13) H 28 s( 0.05%)p99.99( 47.45%)d99.99( 16.09%) f99.99( 36.41%) 1338. (0.00000) RY (14) H 28 s( 0.94%)p17.13( 16.14%)d10.69( 10.08%) f77.28( 72.84%) 1339. (0.00000) RY (15) H 28 s( 0.93%)p31.54( 29.47%)d15.91( 14.87%) f58.57( 54.73%) 1340. (0.00000) RY (16) H 28 s( 0.21%)p48.20( 10.05%)d99.99( 25.65%) f99.99( 64.10%) 1341. (0.00000) RY (17) H 28 s( 3.80%)p14.16( 53.82%)d 4.34( 16.50%) f 6.81( 25.89%) 1342. (0.00000) RY (18) H 28 s( 2.45%)p19.55( 47.82%)d11.06( 27.06%) f 9.27( 22.67%) 1343. (0.00000) RY (19) H 28 s( 57.51%)p 0.16( 9.44%)d 0.41( 23.81%) f 0.16( 9.24%) 1344. (0.00000) RY (20) H 28 s( 16.36%)p 2.71( 44.31%)d 1.92( 31.48%) f 0.48( 7.85%) 1345. (0.00000) RY (21) H 28 s( 0.51%)p62.02( 31.87%)d79.44( 40.82%) f52.15( 26.80%) 1346. (0.00000) RY (22) H 28 s( 0.01%)p 1.00( 0.39%)d99.99( 56.89%) f99.99( 42.71%) 1347. (0.00000) RY (23) H 28 s( 0.53%)p 5.58( 2.94%)d99.99( 79.53%) f32.24( 17.00%) 1348. (0.00000) RY (24) H 28 s( 0.17%)p11.98( 2.01%)d99.99( 84.31%) f80.48( 13.51%) 1349. (0.00000) RY (25) H 28 s( 0.13%)p52.68( 6.82%)d99.99( 77.21%) f99.99( 15.84%) 1350. (0.00000) RY (26) H 28 s( 0.13%)p99.36( 12.86%)d99.99( 14.15%) f99.99( 72.86%) 1351. (0.00000) RY (27) H 28 s( 0.99%)p 8.31( 8.21%)d25.11( 24.81%) f66.80( 65.99%) 1352. (0.00000) RY (28) H 28 s( 1.80%)p 2.75( 4.96%)d16.53( 29.74%) f35.29( 63.50%) 1353. (0.00000) RY (29) H 28 s( 4.24%)p 4.39( 18.63%)d 6.35( 26.92%) f11.84( 50.21%) 1354. (0.00042) RY ( 1) H 29 s( 84.16%)p 0.16( 13.57%)d 0.02( 2.00%) f 0.00( 0.28%) -0.0057 0.9172 -0.0152 -0.0035 0.2104 0.1830 0.0646 -0.0428 0.0197 -0.0513 -0.2209 0.0078 -0.0013 -0.0422 -0.0125 0.0433 -0.0272 0.1028 0.0237 0.0089 0.0036 -0.0625 0.0178 0.0010 -0.0076 0.0297 -0.0267 -0.0269 0.0196 -0.0010 1355. (0.00016) RY ( 2) H 29 s( 15.73%)p 3.31( 52.06%)d 1.97( 30.93%) f 0.08( 1.28%) -0.0010 -0.0153 0.3962 0.0079 -0.4556 -0.1576 0.0774 0.1290 -0.0119 -0.0494 -0.4823 -0.0944 0.1466 -0.3253 0.0232 0.0700 -0.0033 -0.0344 0.0034 0.2189 -0.0095 -0.3820 0.0531 -0.0434 0.0655 -0.0537 0.0268 -0.0182 0.0002 0.0520 1356. (0.00013) RY ( 3) H 29 s( 4.83%)p 9.62( 46.45%)d 9.36( 45.23%) f 0.72( 3.49%) -0.0014 0.1528 0.1517 0.0440 -0.2261 -0.0901 0.1300 -0.5567 0.0138 0.1253 0.1825 0.1608 -0.0578 0.0214 -0.0358 -0.4024 0.0118 -0.3121 0.0416 0.4032 -0.0415 0.1577 -0.0143 0.0222 -0.0634 -0.0071 0.1492 -0.0179 -0.0759 0.0450 1357. (0.00009) RY ( 4) H 29 s( 66.07%)p 0.16( 10.70%)d 0.33( 21.66%) f 0.02( 1.57%) 1358. (0.00003) RY ( 5) H 29 s( 3.68%)p23.93( 87.99%)d 2.03( 7.45%) f 0.24( 0.88%) 1359. (0.00001) RY ( 6) H 29 s( 6.29%)p10.43( 65.61%)d 4.26( 26.78%) f 0.21( 1.32%) 1360. (0.00001) RY ( 7) H 29 s( 1.35%)p33.74( 45.53%)d35.47( 47.86%) f 3.90( 5.26%) 1361. (0.00001) RY ( 8) H 29 s( 9.22%)p 6.99( 64.42%)d 2.65( 24.48%) f 0.20( 1.88%) 1362. (0.00001) RY ( 9) H 29 s( 11.85%)p 3.08( 36.48%)d 3.87( 45.90%) f 0.49( 5.77%) 1363. (0.00000) RY (10) H 29 s( 1.24%)p37.56( 46.48%)d35.57( 44.02%) f 6.67( 8.26%) 1364. (0.00000) RY (11) H 29 s( 4.72%)p 8.61( 40.62%)d 9.58( 45.19%) f 2.01( 9.47%) 1365. (0.00000) RY (12) H 29 s( 3.36%)p 5.67( 19.03%)d 6.22( 20.87%) f16.90( 56.74%) 1366. (0.00000) RY (13) H 29 s( 1.23%)p12.94( 15.86%)d11.00( 13.48%) f56.66( 69.44%) 1367. (0.00000) RY (14) H 29 s( 5.06%)p 5.36( 27.10%)d 7.01( 35.43%) f 6.41( 32.42%) 1368. (0.00000) RY (15) H 29 s( 2.30%)p 6.35( 14.59%)d 6.74( 15.48%) f29.44( 67.64%) 1369. (0.00000) RY (16) H 29 s( 14.12%)p 1.73( 24.41%)d 0.65( 9.17%) f 3.71( 52.30%) 1370. (0.00000) RY (17) H 29 s( 1.19%)p27.10( 32.36%)d28.12( 33.58%) f27.52( 32.87%) 1371. (0.00000) RY (18) H 29 s( 2.88%)p21.20( 61.03%)d 9.72( 27.98%) f 2.82( 8.11%) 1372. (0.00000) RY (19) H 29 s( 27.46%)p 1.11( 30.34%)d 0.59( 16.25%) f 0.95( 25.95%) 1373. (0.00000) RY (20) H 29 s( 3.59%)p15.64( 56.22%)d 9.99( 35.89%) f 1.20( 4.30%) 1374. (0.00000) RY (21) H 29 s( 22.67%)p 1.21( 27.37%)d 1.29( 29.23%) f 0.91( 20.73%) 1375. (0.00000) RY (22) H 29 s( 4.91%)p 5.55( 27.22%)d12.77( 62.67%) f 1.06( 5.21%) 1376. (0.00000) RY (23) H 29 s( 0.03%)p99.99( 5.61%)d99.99( 84.74%) f99.99( 9.62%) 1377. (0.00000) RY (24) H 29 s( 0.01%)p 1.00( 1.47%)d37.17( 54.81%) f29.65( 43.71%) 1378. (0.00000) RY (25) H 29 s( 0.28%)p31.13( 8.84%)d65.21( 18.52%) f99.99( 72.36%) 1379. (0.00000) RY (26) H 29 s( 0.88%)p 4.61( 4.08%)d56.33( 49.79%) f51.20( 45.25%) 1380. (0.00000) RY (27) H 29 s( 0.58%)p 7.95( 4.64%)d99.99( 61.92%) f56.23( 32.85%) 1381. (0.00000) RY (28) H 29 s( 0.09%)p99.99( 10.66%)d99.99( 77.85%) f99.99( 11.39%) 1382. (0.00000) RY (29) H 29 s( 0.33%)p58.81( 19.18%)d33.21( 10.83%) f99.99( 69.66%) 1383. (0.00145) RY ( 1) C 30 s( 20.72%)p 3.05( 63.13%)d 0.63( 12.97%) f 0.15( 3.03%)g 0.01( 0.16%) 0.0000 -0.0037 0.4550 -0.0013 -0.0102 -0.0044 -0.0001 0.0070 -0.2071 0.1119 -0.0072 -0.0080 0.2051 -0.0190 -0.0102 0.0243 -0.7090 0.1713 -0.0248 0.1000 0.0891 0.0107 0.1254 -0.0733 -0.0112 -0.1795 0.1175 -0.0049 0.0453 0.0499 -0.0180 0.1157 -0.1605 -0.0187 0.0161 -0.0163 0.0708 -0.0121 0.0388 0.0208 0.0536 -0.0322 -0.0674 0.0372 -0.0556 0.0132 -0.0925 0.0316 0.0088 0.0000 0.0019 0.0165 -0.0022 0.0337 0.0093 0.0039 -0.0026 1384. (0.00133) RY ( 2) C 30 s( 11.16%)p 5.41( 60.39%)d 2.29( 25.53%) f 0.25( 2.74%)g 0.02( 0.18%) 0.0000 -0.0027 0.3336 0.0180 -0.0014 0.0019 -0.0006 -0.0176 0.7144 0.0109 0.0231 0.0170 -0.2933 0.0423 -0.0329 0.0041 -0.0099 0.0518 -0.0241 -0.1785 0.2353 0.0126 0.1168 0.1604 -0.0116 -0.0496 0.3241 0.0029 -0.0070 -0.1146 -0.0132 -0.0224 -0.0836 -0.0016 0.0184 -0.0182 0.0186 0.0188 -0.0824 0.0290 -0.0208 -0.0064 0.0933 -0.0193 0.0363 0.0159 0.0780 -0.0351 0.0053 0.0080 0.0183 0.0054 -0.0247 -0.0032 -0.0142 -0.0045 -0.0219 1385. (0.00074) RY ( 3) C 30 s( 13.77%)p 4.47( 61.60%)d 1.51( 20.75%) f 0.26( 3.60%)g 0.02( 0.27%) 0.0000 -0.0004 0.3708 0.0066 0.0119 -0.0045 -0.0009 0.0068 0.1389 0.1635 0.0047 0.0157 0.5146 0.0769 -0.0006 0.0042 0.4804 0.2601 -0.0219 0.0917 -0.2073 -0.0085 0.1651 -0.0990 -0.0005 -0.1528 0.0363 -0.0039 -0.0531 0.1716 0.0046 0.0802 0.2358 0.0003 0.1057 -0.0466 -0.0283 0.0422 -0.0008 0.0229 0.0065 -0.0150 -0.1024 0.0473 0.0726 -0.0217 0.0153 0.0247 0.0283 0.0352 0.0164 0.0025 -0.0085 0.0106 -0.0104 0.0003 0.0114 1386. (0.00052) RY ( 4) C 30 s( 6.65%)p 9.03( 60.11%)d 4.27( 28.41%) f 0.66( 4.40%)g 0.06( 0.42%) 0.0000 0.0002 0.2571 -0.0108 0.0163 -0.0071 -0.0003 -0.0146 -0.4812 -0.0939 0.0189 -0.0114 -0.5180 -0.0782 -0.0025 0.0076 0.2410 0.1650 -0.0136 0.0068 -0.0086 0.0212 0.0051 0.0316 -0.0047 -0.0173 0.3849 0.0078 -0.1401 0.3343 -0.0221 -0.0103 0.0435 -0.0147 0.0557 -0.0170 -0.0206 0.0095 -0.1432 0.0495 -0.0312 0.0289 0.0490 -0.0084 0.0720 -0.0296 -0.0548 0.0620 0.0031 0.0007 0.0094 0.0424 -0.0220 -0.0321 0.0091 0.0096 0.0251 1387. (0.00031) RY ( 5) C 30 s( 4.77%)p 4.69( 22.38%)d11.81( 56.29%) f 2.98( 14.19%)g 0.50( 2.38%) 0.0000 0.0026 0.2119 -0.0235 -0.0467 0.0061 -0.0001 -0.0145 0.1667 -0.2023 0.0458 -0.0201 -0.1113 -0.0606 0.0735 -0.0111 -0.1048 -0.3460 -0.0072 0.1481 -0.1655 0.0305 -0.0859 -0.2549 0.0359 -0.1025 -0.1375 0.0272 0.3947 0.3477 -0.0351 -0.3463 0.1047 -0.0066 0.0915 -0.0675 -0.2981 0.0378 -0.1159 0.0166 -0.0398 0.0016 -0.0925 0.0370 -0.0920 -0.0064 0.0519 -0.0468 -0.0400 0.0562 0.0243 -0.0793 0.0206 0.0047 -0.0290 -0.0220 0.1021 1388. (0.00020) RY ( 6) C 30 s( 11.33%)p 2.07( 23.46%)d 4.38( 49.60%) f 1.22( 13.85%)g 0.16( 1.77%) 0.0000 0.0008 0.3335 -0.0288 0.0314 -0.0159 0.0013 -0.0121 -0.2261 -0.0963 0.0799 -0.0120 -0.1334 0.1676 0.0999 0.0090 0.3222 0.0736 -0.0490 0.0737 0.1240 -0.0127 0.1219 -0.0156 -0.0178 -0.0042 -0.2513 -0.0060 0.2918 -0.4384 0.0099 -0.1184 -0.3228 0.0262 -0.1024 0.0104 -0.0012 0.0080 0.0633 -0.0454 0.2945 -0.0618 -0.0395 0.0545 -0.1198 0.0697 0.0401 -0.0764 -0.0304 0.0108 -0.0046 -0.0526 0.0786 0.0686 -0.0222 -0.0447 0.0213 1389. (0.00014) RY ( 7) C 30 s( 9.53%)p 5.32( 50.73%)d 2.55( 24.31%) f 1.46( 13.92%)g 0.16( 1.51%) 0.0000 0.0037 0.3047 -0.0284 -0.0403 -0.0014 0.0024 0.0095 -0.0243 -0.4386 -0.0933 0.0159 0.3609 -0.1670 -0.0740 0.0049 0.0969 -0.3632 -0.0186 -0.0104 0.0690 0.0370 -0.1007 0.1537 0.0185 0.3980 0.1599 0.0455 -0.0889 0.0158 -0.0434 0.0225 -0.0747 -0.0233 -0.2113 0.0723 0.1552 -0.0827 -0.0441 -0.0295 -0.0253 0.0592 0.0714 -0.0518 -0.0373 -0.0201 -0.1938 0.0659 -0.0005 -0.0532 -0.0138 -0.0364 0.0386 -0.0210 0.0511 -0.0574 0.0540 1390. (0.00009) RY ( 8) C 30 s( 2.62%)p12.65( 33.12%)d11.45( 29.99%) f12.54( 32.85%)g 0.54( 1.42%) 1391. (0.00007) RY ( 9) C 30 s( 0.68%)p37.11( 25.37%)d74.43( 50.88%) f32.70( 22.35%)g 1.06( 0.72%) 1392. (0.00007) RY (10) C 30 s( 1.50%)p 7.07( 10.62%)d47.66( 71.61%) f 9.44( 14.19%)g 1.38( 2.08%) 1393. (0.00004) RY (11) C 30 s( 7.65%)p 4.19( 32.01%)d 4.58( 35.05%) f 3.14( 23.98%)g 0.17( 1.32%) 1394. (0.00004) RY (12) C 30 s( 2.71%)p 9.20( 24.92%)d21.39( 57.91%) f 4.58( 12.41%)g 0.76( 2.06%) 1395. (0.00002) RY (13) C 30 s( 12.81%)p 1.25( 16.02%)d 2.26( 28.91%) f 2.94( 37.67%)g 0.36( 4.59%) 1396. (0.00002) RY (14) C 30 s( 6.09%)p 3.30( 20.12%)d 9.09( 55.40%) f 2.42( 14.75%)g 0.60( 3.64%) 1397. (0.00001) RY (15) C 30 s( 1.38%)p 7.78( 10.74%)d36.29( 50.10%) f19.96( 27.55%)g 7.41( 10.23%) 1398. (0.00001) RY (16) C 30 s( 2.49%)p 2.38( 5.92%)d14.30( 35.63%) f21.22( 52.86%)g 1.25( 3.10%) 1399. (0.00001) RY (17) C 30 s( 10.86%)p 2.18( 23.70%)d 2.54( 27.60%) f 3.10( 33.67%)g 0.38( 4.16%) 1400. (0.00001) RY (18) C 30 s( 3.61%)p 2.61( 9.43%)d13.87( 50.08%) f 8.90( 32.13%)g 1.31( 4.74%) 1401. (0.00000) RY (19) C 30 s( 3.28%)p 6.10( 20.00%)d12.57( 41.22%) f 7.47( 24.50%)g 3.35( 11.00%) 1402. (0.00001) RY (20) C 30 s( 0.64%)p22.61( 14.38%)d48.98( 31.16%) f71.89( 45.73%)g12.72( 8.09%) 1403. (0.00000) RY (21) C 30 s( 31.15%)p 0.33( 10.20%)d 0.49( 15.40%) f 0.86( 26.66%)g 0.53( 16.60%) 1404. (0.00000) RY (22) C 30 s( 31.60%)p 0.46( 14.58%)d 0.53( 16.61%) f 0.80( 25.13%)g 0.38( 12.08%) 1405. (0.00000) RY (23) C 30 s( 1.12%)p 0.62( 0.69%)d21.36( 23.96%) f22.99( 25.78%)g43.21( 48.45%) 1406. (0.00000) RY (24) C 30 s( 5.31%)p 2.82( 14.99%)d 1.82( 9.65%) f 5.99( 31.81%)g 7.20( 38.24%) 1407. (0.00000) RY (25) C 30 s( 1.01%)p10.77( 10.90%)d15.62( 15.81%) f24.16( 24.45%)g47.27( 47.83%) 1408. (0.00000) RY (26) C 30 s( 1.32%)p27.70( 36.51%)d13.64( 17.98%) f17.98( 23.69%)g15.55( 20.49%) 1409. (0.00000) RY (27) C 30 s( 4.49%)p 1.35( 6.09%)d 7.57( 34.01%) f 6.79( 30.53%)g 5.54( 24.88%) 1410. (0.00000) RY (28) C 30 s( 10.46%)p 1.54( 16.12%)d 3.04( 31.85%) f 2.44( 25.55%)g 1.53( 16.02%) 1411. (0.00000) RY (29) C 30 s( 4.04%)p 4.09( 16.51%)d 3.54( 14.30%) f 7.85( 31.71%)g 8.28( 33.45%) 1412. (0.00000) RY (30) C 30 s( 11.88%)p 1.35( 16.10%)d 2.37( 28.21%) f 1.33( 15.79%)g 2.36( 28.02%) 1413. (0.00000) RY (31) C 30 s( 6.47%)p 2.66( 17.19%)d 5.93( 38.40%) f 3.71( 24.04%)g 2.15( 13.90%) 1414. (0.00000) RY (32) C 30 s( 9.41%)p 0.67( 6.30%)d 5.53( 52.02%) f 1.77( 16.65%)g 1.66( 15.62%) 1415. (0.00000) RY (33) C 30 s( 20.00%)p 0.37( 7.40%)d 1.53( 30.57%) f 1.68( 33.69%)g 0.42( 8.33%) 1416. (0.00000) RY (34) C 30 s( 3.09%)p 3.94( 12.19%)d11.88( 36.74%) f11.19( 34.63%)g 4.32( 13.35%) 1417. (0.00000) RY (35) C 30 s( 0.78%)p20.27( 15.89%)d56.48( 44.27%) f42.56( 33.36%)g 7.27( 5.70%) 1418. (0.00000) RY (36) C 30 s( 26.03%)p 0.38( 9.82%)d 0.73( 19.01%) f 1.38( 35.94%)g 0.35( 9.20%) 1419. (0.00000) RY (37) C 30 s( 28.23%)p 0.32( 9.04%)d 1.25( 35.28%) f 0.62( 17.48%)g 0.35( 9.97%) 1420. (0.00000) RY (38) C 30 s( 70.45%)p 0.01( 1.05%)d 0.04( 2.85%) f 0.28( 19.59%)g 0.09( 6.05%) 1421. (0.00000) RY (39) C 30 s( 21.33%)p 0.08( 1.68%)d 0.12( 2.46%) f 2.80( 59.68%)g 0.70( 14.85%) 1422. (0.00000) RY (40) C 30 s( 3.21%)p 1.87( 6.01%)d 1.83( 5.89%) f14.60( 46.91%)g11.82( 37.98%) 1423. (0.00000) RY (41) C 30 s( 5.84%)p 0.92( 5.38%)d 1.43( 8.36%) f 5.55( 32.41%)g 8.22( 48.01%) 1424. (0.00000) RY (42) C 30 s( 14.58%)p 0.29( 4.19%)d 1.30( 18.99%) f 2.52( 36.72%)g 1.75( 25.52%) 1425. (0.00000) RY (43) C 30 s( 3.19%)p 0.63( 2.01%)d 4.78( 15.27%) f14.15( 45.14%)g10.78( 34.39%) 1426. (0.00000) RY (44) C 30 s( 1.83%)p 4.45( 8.14%)d 8.44( 15.42%) f18.34( 33.51%)g22.51( 41.11%) 1427. (0.00000) RY (45) C 30 s( 2.53%)p 7.46( 18.87%)d 9.98( 25.24%) f11.56( 29.24%)g 9.54( 24.12%) 1428. (0.00000) RY (46) C 30 s( 13.46%)p 0.60( 8.06%)d 2.73( 36.70%) f 0.57( 7.66%)g 2.53( 34.11%) 1429. (0.00000) RY (47) C 30 s( 0.07%)p36.30( 2.68%)d89.47( 6.61%) f99.99( 60.50%)g99.99( 30.14%) 1430. (0.00000) RY (48) C 30 s( 3.22%)p 0.39( 1.26%)d 3.73( 12.00%) f13.80( 44.43%)g12.14( 39.08%) 1431. (0.00000) RY (49) C 30 s( 5.44%)p 1.86( 10.15%)d 5.24( 28.55%) f 6.13( 33.38%)g 4.13( 22.49%) 1432. (0.00000) RY (50) C 30 s( 6.92%)p 0.95( 6.57%)d 3.42( 23.63%) f 2.28( 15.80%)g 6.80( 47.08%) 1433. (0.00000) RY (51) C 30 s( 1.76%)p 6.22( 10.96%)d18.52( 32.63%) f13.80( 24.31%)g17.21( 30.33%) 1434. (0.00000) RY (52) C 30 s( 15.59%)p 0.31( 4.78%)d 1.13( 17.62%) f 1.50( 23.35%)g 2.48( 38.67%) 1435. (0.00087) RY ( 1) H 31 s( 93.99%)p 0.06( 5.78%)d 0.00( 0.20%) f 0.00( 0.03%) 0.0017 0.9695 -0.0001 -0.0006 -0.0753 -0.0145 -0.0470 0.1137 0.0298 0.0272 -0.1792 -0.0492 -0.0258 -0.0114 -0.0129 -0.0146 0.0040 0.0229 -0.0020 0.0300 -0.0010 -0.0062 -0.0054 0.0026 0.0091 -0.0044 0.0074 0.0004 0.0106 -0.0026 1436. (0.00022) RY ( 2) H 31 s( 3.04%)p23.69( 71.95%)d 7.95( 24.14%) f 0.29( 0.87%) 0.0015 0.1684 -0.0328 0.0305 0.0578 0.0563 -0.0107 0.0611 -0.0304 -0.0010 0.8087 0.2165 -0.0859 0.1027 -0.0174 0.2377 -0.0483 -0.4022 0.0361 0.0691 0.0018 -0.0593 -0.0188 -0.0557 -0.0038 -0.0020 0.0038 -0.0711 0.0218 -0.0036 1437. (0.00016) RY ( 3) H 31 s( 4.61%)p12.84( 59.26%)d 7.13( 32.92%) f 0.70( 3.21%) -0.0030 0.0625 0.2051 -0.0117 -0.5043 0.0725 0.0136 -0.5334 -0.1789 0.0875 0.0901 0.0164 0.0191 -0.2425 -0.0114 -0.0482 -0.0098 -0.1108 0.0095 -0.5012 0.0591 -0.0239 -0.0129 -0.0036 0.0162 0.0452 -0.0126 -0.0227 -0.1612 0.0560 1438. (0.00008) RY ( 4) H 31 s( 76.51%)p 0.09( 6.99%)d 0.20( 15.08%) f 0.02( 1.43%) 1439. (0.00004) RY ( 5) H 31 s( 5.17%)p13.32( 68.86%)d 4.69( 24.24%) f 0.33( 1.73%) 1440. (0.00004) RY ( 6) H 31 s( 4.32%)p15.76( 68.15%)d 5.52( 23.85%) f 0.85( 3.68%) 1441. (0.00003) RY ( 7) H 31 s( 6.17%)p11.36( 70.13%)d 2.81( 17.33%) f 1.03( 6.36%) 1442. (0.00002) RY ( 8) H 31 s( 1.46%)p34.61( 50.51%)d29.78( 43.46%) f 3.14( 4.58%) 1443. (0.00001) RY ( 9) H 31 s( 3.66%)p 9.97( 36.46%)d15.39( 56.29%) f 0.98( 3.59%) 1444. (0.00001) RY (10) H 31 s( 10.41%)p 4.11( 42.77%)d 4.13( 42.96%) f 0.37( 3.86%) 1445. (0.00000) RY (11) H 31 s( 50.47%)p 0.67( 34.02%)d 0.17( 8.38%) f 0.14( 7.14%) 1446. (0.00000) RY (12) H 31 s( 19.57%)p 1.63( 31.98%)d 2.32( 45.36%) f 0.16( 3.09%) 1447. (0.00000) RY (13) H 31 s( 0.88%)p60.95( 53.47%)d46.49( 40.78%) f 5.55( 4.87%) 1448. (0.00000) RY (14) H 31 s( 0.24%)p51.87( 12.54%)d99.99( 24.43%) f99.99( 62.79%) 1449. (0.00000) RY (15) H 31 s( 0.39%)p91.96( 35.48%)d23.18( 8.94%) f99.99( 55.19%) 1450. (0.00000) RY (16) H 31 s( 0.03%)p99.99( 46.13%)d99.99( 6.56%) f99.99( 47.28%) 1451. (0.00000) RY (17) H 31 s( 3.85%)p 8.39( 32.32%)d 7.93( 30.56%) f 8.64( 33.28%) 1452. (0.00000) RY (18) H 31 s( 2.65%)p12.25( 32.40%)d10.55( 27.90%) f14.00( 37.05%) 1453. (0.00000) RY (19) H 31 s( 2.65%)p 7.24( 19.20%)d16.49( 43.71%) f12.99( 34.44%) 1454. (0.00000) RY (20) H 31 s( 4.00%)p 4.72( 18.89%)d17.89( 71.63%) f 1.37( 5.48%) 1455. (0.00000) RY (21) H 31 s( 0.00%)p 1.00( 0.55%)d99.99( 58.42%) f74.45( 41.03%) 1456. (0.00000) RY (22) H 31 s( 0.12%)p21.90( 2.53%)d99.99( 67.82%) f99.99( 29.54%) 1457. (0.00000) RY (23) H 31 s( 0.11%)p99.99( 12.04%)d99.99( 60.02%) f99.99( 27.84%) 1458. (0.00000) RY (24) H 31 s( 0.06%)p99.99( 6.40%)d99.99( 23.31%) f99.99( 70.22%) 1459. (0.00000) RY (25) H 31 s( 0.04%)p77.24( 3.18%)d99.99( 37.63%) f99.99( 59.15%) 1460. (0.00000) RY (26) H 31 s( 0.34%)p28.20( 9.61%)d99.99( 39.45%) f99.99( 50.60%) 1461. (0.00000) RY (27) H 31 s( 0.08%)p39.45( 3.33%)d99.99( 86.08%) f99.99( 10.51%) 1462. (0.00000) RY (28) H 31 s( 0.04%)p99.99( 23.71%)d99.99( 16.54%) f99.99( 59.71%) 1463. (0.00000) RY (29) H 31 s( 5.20%)p 7.94( 41.32%)d 4.23( 22.00%) f 6.05( 31.48%) 1464. (0.00059) RY ( 1) H 32 s( 87.23%)p 0.14( 12.15%)d 0.01( 0.49%) f 0.00( 0.13%) -0.0024 0.9340 -0.0045 0.0003 0.1211 0.0302 0.0091 0.0955 0.1892 0.0069 0.2307 0.0556 0.0673 0.0070 0.0007 0.0340 0.0221 0.0026 0.0023 -0.0360 0.0063 0.0376 0.0199 -0.0212 -0.0230 0.0066 -0.0125 0.0087 0.0043 0.0079 1465. (0.00016) RY ( 2) H 32 s( 9.39%)p 4.93( 46.25%)d 4.50( 42.21%) f 0.23( 2.15%) -0.0026 0.0495 0.3004 -0.0343 0.3983 0.0771 -0.1792 -0.4264 -0.1174 0.1732 -0.1818 -0.0647 0.0547 0.0399 -0.0218 -0.2235 0.0330 0.5032 -0.0380 -0.1891 0.0219 0.2780 -0.0282 -0.0430 0.0326 -0.1062 0.0505 -0.0681 0.0107 -0.0032 1466. (0.00012) RY ( 3) H 32 s( 4.94%)p 7.29( 36.03%)d11.06( 54.69%) f 0.88( 4.34%) -0.0007 0.0374 0.2184 0.0186 -0.4104 -0.0334 0.1830 -0.2954 0.0568 0.1428 0.1958 -0.0771 -0.0468 0.3076 -0.0165 0.3555 -0.0290 0.4054 -0.0315 0.3314 -0.0060 -0.2174 0.0482 0.0998 -0.0674 -0.1106 -0.0722 -0.1019 -0.0243 -0.0206 1467. (0.00007) RY ( 4) H 32 s( 57.17%)p 0.34( 19.24%)d 0.38( 21.87%) f 0.03( 1.71%) 1468. (0.00004) RY ( 5) H 32 s( 14.70%)p 5.09( 74.77%)d 0.63( 9.31%) f 0.08( 1.22%) 1469. (0.00002) RY ( 6) H 32 s( 0.88%)p83.73( 73.27%)d28.37( 24.82%) f 1.19( 1.04%) 1470. (0.00001) RY ( 7) H 32 s( 1.07%)p55.86( 59.88%)d30.79( 33.00%) f 5.64( 6.05%) 1471. (0.00001) RY ( 8) H 32 s( 20.40%)p 1.59( 32.40%)d 2.15( 43.81%) f 0.17( 3.39%) 1472. (0.00001) RY ( 9) H 32 s( 3.94%)p20.08( 79.15%)d 3.09( 12.19%) f 1.20( 4.72%) 1473. (0.00000) RY (10) H 32 s( 1.05%)p43.65( 45.78%)d42.49( 44.55%) f 8.22( 8.62%) 1474. (0.00000) RY (11) H 32 s( 0.11%)p99.99( 39.44%)d88.52( 10.05%) f99.99( 50.40%) 1475. (0.00000) RY (12) H 32 s( 3.24%)p 3.78( 12.27%)d 7.11( 23.06%) f18.94( 61.43%) 1476. (0.00000) RY (13) H 32 s( 0.57%)p39.70( 22.64%)d59.02( 33.66%) f75.64( 43.14%) 1477. (0.00000) RY (14) H 32 s( 1.68%)p16.95( 28.54%)d24.27( 40.88%) f17.16( 28.90%) 1478. (0.00000) RY (15) H 32 s( 0.72%)p35.41( 25.53%)d15.60( 11.25%) f86.72( 62.51%) 1479. (0.00000) RY (16) H 32 s( 2.29%)p19.50( 44.72%)d10.46( 23.98%) f12.65( 29.01%) 1480. (0.00000) RY (17) H 32 s( 18.65%)p 1.95( 36.34%)d 1.84( 34.23%) f 0.58( 10.78%) 1481. (0.00000) RY (18) H 32 s( 38.03%)p 0.39( 14.93%)d 0.46( 17.52%) f 0.78( 29.52%) 1482. (0.00000) RY (19) H 32 s( 0.77%)p76.17( 58.81%)d15.64( 12.07%) f36.71( 28.34%) 1483. (0.00000) RY (20) H 32 s( 1.78%)p18.08( 32.18%)d35.89( 63.86%) f 1.23( 2.18%) 1484. (0.00000) RY (21) H 32 s( 12.91%)p 3.12( 40.33%)d 2.08( 26.87%) f 1.54( 19.88%) 1485. (0.00000) RY (22) H 32 s( 13.32%)p 1.97( 26.17%)d 3.32( 44.17%) f 1.23( 16.35%) 1486. (0.00000) RY (23) H 32 s( 0.03%)p99.99( 4.48%)d99.99( 73.07%) f99.99( 22.42%) 1487. (0.00000) RY (24) H 32 s( 0.26%)p18.36( 4.68%)d99.99( 68.29%) f99.99( 26.77%) 1488. (0.00000) RY (25) H 32 s( 0.04%)p99.99( 8.98%)d99.99( 76.49%) f99.99( 14.49%) 1489. (0.00000) RY (26) H 32 s( 0.05%)p20.11( 0.97%)d99.99( 35.77%) f99.99( 63.21%) 1490. (0.00000) RY (27) H 32 s( 0.95%)p 0.39( 0.37%)d85.70( 81.70%) f17.81( 16.98%) 1491. (0.00000) RY (28) H 32 s( 2.78%)p 4.56( 12.67%)d 5.65( 15.70%) f24.76( 68.85%) 1492. (0.00000) RY (29) H 32 s( 1.13%)p 6.17( 6.95%)d18.16( 20.45%) f63.46( 71.47%) 1493. (0.00150) RY ( 1) C 33 s( 31.55%)p 1.51( 47.79%)d 0.63( 19.72%) f 0.03( 0.80%)g 0.00( 0.14%) 0.0000 -0.0033 0.5616 0.0029 -0.0094 -0.0045 -0.0002 0.0137 -0.5459 0.1367 -0.0155 0.0137 -0.3028 0.1214 -0.0185 -0.0049 0.2293 0.0302 -0.0157 0.1160 0.1039 0.0053 0.1920 0.1228 0.0104 0.1187 0.0488 0.0025 0.0055 0.1157 0.0087 -0.1392 -0.2658 0.0290 0.0267 -0.0512 -0.0103 0.0076 -0.0328 0.0160 0.0117 0.0111 0.0252 0.0195 -0.0108 -0.0035 -0.0398 0.0134 0.0325 0.0054 -0.0008 -0.0067 -0.0104 0.0030 -0.0112 0.0001 0.0056 1494. (0.00126) RY ( 2) C 33 s( 0.46%)p99.99( 88.22%)d18.21( 8.35%) f 6.16( 2.83%)g 0.31( 0.14%) 0.0000 0.0044 0.0674 0.0047 -0.0010 0.0013 -0.0001 0.0058 -0.3892 0.0320 -0.0129 -0.0229 0.8533 -0.0033 0.0188 0.0041 -0.0173 -0.0132 0.0005 -0.0921 -0.1131 0.0077 0.0579 0.0858 0.0073 -0.0802 -0.0195 0.0052 0.0957 0.1854 -0.0048 -0.0300 0.0053 0.0101 -0.0278 0.0044 -0.0401 0.0212 0.1166 -0.0535 0.0225 0.0043 -0.0406 0.0079 -0.0769 0.0271 0.0005 -0.0076 0.0065 -0.0084 0.0197 0.0062 -0.0159 -0.0211 0.0141 -0.0028 -0.0002 1495. (0.00058) RY ( 3) C 33 s( 15.18%)p 4.34( 65.82%)d 1.05( 15.89%) f 0.18( 2.73%)g 0.02( 0.38%) 0.0000 0.0020 0.3895 -0.0018 -0.0112 0.0027 0.0005 0.0043 0.4254 0.0811 0.0112 -0.0020 0.2418 0.0223 -0.0098 0.0135 0.6224 0.1538 0.0184 0.0330 -0.1361 -0.0019 0.0827 -0.1354 -0.0021 0.1688 -0.0254 -0.0028 -0.0005 -0.2089 0.0031 0.1502 0.1365 -0.0116 0.0070 -0.0117 -0.0875 0.0286 -0.0521 0.0403 0.0287 -0.0106 -0.0245 0.0290 0.0528 -0.0114 0.0908 -0.0275 0.0049 -0.0333 -0.0214 -0.0054 -0.0217 0.0144 0.0355 0.0024 -0.0154 1496. (0.00044) RY ( 4) C 33 s( 11.56%)p 2.69( 31.08%)d 3.81( 44.03%) f 1.10( 12.73%)g 0.05( 0.60%) 0.0000 -0.0015 0.3376 -0.0346 0.0195 0.0071 -0.0025 0.0151 0.3252 0.1635 -0.0444 -0.0025 0.0763 0.0648 -0.0010 -0.0053 -0.3935 -0.1056 0.0008 -0.1243 0.1020 0.0265 -0.0745 -0.1795 -0.0011 0.2466 0.5014 0.0091 0.0766 0.1856 -0.0028 -0.1149 -0.0986 0.0219 -0.0205 -0.0141 0.0201 -0.0332 0.0888 0.0137 0.1719 -0.0749 -0.2671 0.0742 -0.0381 0.0201 -0.0551 -0.0140 -0.0041 0.0169 0.0248 0.0389 -0.0356 -0.0422 0.0063 0.0117 0.0183 1497. (0.00027) RY ( 5) C 33 s( 6.21%)p 5.31( 32.97%)d 6.67( 41.41%) f 2.88( 17.91%)g 0.24( 1.50%) 0.0000 -0.0024 0.2463 -0.0315 0.0112 -0.0187 -0.0005 -0.0026 0.0434 0.1858 0.0278 -0.0006 0.0513 0.0211 -0.0152 -0.0316 -0.5229 0.0073 0.1215 0.0899 -0.0738 -0.0014 0.3519 -0.0324 -0.0004 -0.0176 -0.2702 0.0054 -0.0117 -0.2649 -0.0094 0.3543 -0.0782 -0.0159 0.2056 -0.0929 -0.1338 0.0934 -0.0489 0.0048 -0.2611 0.0734 -0.0131 -0.0090 0.1123 -0.0286 0.1072 -0.0204 -0.0392 -0.0942 -0.0408 0.0123 0.0356 0.0213 -0.0083 -0.0033 -0.0310 1498. (0.00025) RY ( 6) C 33 s( 5.10%)p 3.77( 19.21%)d11.57( 58.97%) f 3.05( 15.54%)g 0.23( 1.17%) 0.0000 -0.0007 0.2254 0.0024 0.0125 -0.0021 0.0008 0.0188 0.3535 0.1656 -0.0467 0.0032 0.1095 0.1340 -0.0145 0.0133 -0.0598 0.0055 -0.0569 -0.0319 0.4153 0.0130 -0.0061 0.2752 -0.0186 -0.2861 -0.3871 -0.0394 0.0080 0.0588 0.0028 -0.3209 -0.0015 0.0122 -0.2183 0.0506 0.1219 -0.0432 0.0071 -0.0448 -0.1149 0.0407 0.1142 -0.0720 0.0217 -0.0212 -0.2269 0.0312 0.0345 0.0677 0.0159 -0.0330 0.0335 0.0300 -0.0215 -0.0137 0.0441 1499. (0.00018) RY ( 7) C 33 s( 2.57%)p13.99( 36.02%)d19.00( 48.91%) f 3.98( 10.26%)g 0.87( 2.23%) 0.0000 0.0087 0.1469 0.0026 -0.0582 0.0264 -0.0013 0.0022 0.0703 -0.5085 -0.0636 -0.0049 0.0312 -0.2517 0.0049 -0.0125 0.1080 -0.1283 0.0053 -0.2033 0.4088 0.0528 0.0503 -0.1300 0.0551 -0.0447 -0.1360 0.0344 -0.0812 0.2509 0.0175 0.3162 -0.2384 0.0844 0.2308 0.0134 0.1522 -0.0065 0.1301 -0.0277 -0.0207 -0.0076 -0.0505 -0.0146 -0.0044 0.0160 0.0666 0.0171 -0.1150 -0.0834 -0.0396 -0.0114 -0.0090 0.0012 -0.0177 0.0023 0.0050 1500. (0.00008) RY ( 8) C 33 s( 0.33%)p60.51( 19.85%)d99.99( 69.49%) f28.11( 9.22%)g 3.37( 1.11%) 1501. (0.00008) RY ( 9) C 33 s( 8.17%)p 1.26( 10.33%)d 7.45( 60.89%) f 2.31( 18.88%)g 0.21( 1.72%) 1502. (0.00005) RY (10) C 33 s( 2.12%)p 5.31( 11.27%)d26.27( 55.78%) f14.01( 29.75%)g 0.51( 1.08%) 1503. (0.00004) RY (11) C 33 s( 5.99%)p 1.33( 7.94%)d 7.07( 42.40%) f 6.89( 41.31%)g 0.39( 2.35%) 1504. (0.00003) RY (12) C 33 s( 0.13%)p99.99( 36.11%)d99.99( 40.53%) f99.99( 22.05%)g 9.23( 1.18%) 1505. (0.00002) RY (13) C 33 s( 12.79%)p 2.00( 25.63%)d 3.71( 47.45%) f 1.03( 13.20%)g 0.07( 0.93%) 1506. (0.00002) RY (14) C 33 s( 7.42%)p 3.52( 26.13%)d 5.40( 40.07%) f 3.05( 22.64%)g 0.50( 3.72%) 1507. (0.00002) RY (15) C 33 s( 1.31%)p17.96( 23.50%)d30.94( 40.48%) f22.81( 29.84%)g 3.73( 4.88%) 1508. (0.00001) RY (16) C 33 s( 7.71%)p 0.87( 6.72%)d 3.54( 27.28%) f 6.38( 49.24%)g 1.17( 9.05%) 1509. (0.00001) RY (17) C 33 s( 1.54%)p16.69( 25.79%)d24.14( 37.30%) f21.63( 33.42%)g 1.26( 1.95%) 1510. (0.00001) RY (18) C 33 s( 0.52%)p46.80( 24.14%)d65.96( 34.02%) f72.35( 37.32%)g 7.76( 4.00%) 1511. (0.00001) RY (19) C 33 s( 8.89%)p 1.67( 14.85%)d 4.81( 42.81%) f 2.99( 26.59%)g 0.77( 6.86%) 1512. (0.00000) RY (20) C 33 s( 27.91%)p 0.40( 11.08%)d 0.22( 6.24%) f 1.34( 37.26%)g 0.63( 17.52%) 1513. (0.00000) RY (21) C 33 s( 23.53%)p 0.08( 1.83%)d 0.57( 13.40%) f 1.05( 24.80%)g 1.55( 36.45%) 1514. (0.00000) RY (22) C 33 s( 14.65%)p 0.39( 5.76%)d 1.94( 28.47%) f 1.60( 23.41%)g 1.89( 27.71%) 1515. (0.00000) RY (23) C 33 s( 6.35%)p 0.81( 5.13%)d 1.73( 10.99%) f 4.80( 30.48%)g 7.40( 47.04%) 1516. (0.00000) RY (24) C 33 s( 16.96%)p 1.26( 21.41%)d 0.63( 10.64%) f 1.96( 33.21%)g 1.05( 17.77%) 1517. (0.00000) RY (25) C 33 s( 8.84%)p 1.15( 10.20%)d 1.81( 16.01%) f 2.51( 22.16%)g 4.84( 42.80%) 1518. (0.00000) RY (26) C 33 s( 28.04%)p 0.27( 7.70%)d 0.63( 17.80%) f 1.43( 40.21%)g 0.22( 6.26%) 1519. (0.00000) RY (27) C 33 s( 12.32%)p 1.16( 14.25%)d 1.89( 23.25%) f 1.97( 24.25%)g 2.11( 25.94%) 1520. (0.00000) RY (28) C 33 s( 4.07%)p 5.09( 20.72%)d 8.08( 32.87%) f 5.76( 23.46%)g 4.64( 18.87%) 1521. (0.00000) RY (29) C 33 s( 3.29%)p 1.59( 5.25%)d 7.81( 25.71%) f17.41( 57.33%)g 2.56( 8.42%) 1522. (0.00000) RY (30) C 33 s( 33.50%)p 0.12( 3.99%)d 0.74( 24.93%) f 0.37( 12.54%)g 0.75( 25.04%) 1523. (0.00000) RY (31) C 33 s( 2.66%)p11.00( 29.21%)d12.28( 32.63%) f 5.77( 15.33%)g 7.59( 20.17%) 1524. (0.00000) RY (32) C 33 s( 9.04%)p 5.06( 45.77%)d 1.27( 11.44%) f 0.84( 7.59%)g 2.89( 26.15%) 1525. (0.00000) RY (33) C 33 s( 2.86%)p 6.54( 18.71%)d11.02( 31.51%) f 7.17( 20.51%)g 9.24( 26.41%) 1526. (0.00000) RY (34) C 33 s( 2.11%)p 5.05( 10.65%)d18.61( 39.22%) f18.34( 38.66%)g 4.44( 9.35%) 1527. (0.00000) RY (35) C 33 s( 0.61%)p14.00( 8.53%)d80.13( 48.81%) f39.20( 23.88%)g29.84( 18.18%) 1528. (0.00000) RY (36) C 33 s( 8.51%)p 3.79( 32.23%)d 4.53( 38.50%) f 1.58( 13.41%)g 0.86( 7.35%) 1529. (0.00000) RY (37) C 33 s( 23.90%)p 0.66( 15.79%)d 1.14( 27.33%) f 1.33( 31.78%)g 0.05( 1.19%) 1530. (0.00000) RY (38) C 33 s( 83.23%)p 0.01( 0.46%)d 0.05( 3.84%) f 0.09( 7.44%)g 0.06( 5.02%) 1531. (0.00000) RY (39) C 33 s( 2.65%)p 1.29( 3.41%)d 7.56( 20.05%) f 9.46( 25.08%)g18.41( 48.81%) 1532. (0.00000) RY (40) C 33 s( 2.65%)p 0.33( 0.87%)d 5.47( 14.51%) f 9.47( 25.12%)g21.44( 56.85%) 1533. (0.00000) RY (41) C 33 s( 7.33%)p 0.05( 0.38%)d 1.03( 7.58%) f 7.90( 57.88%)g 3.66( 26.83%) 1534. (0.00000) RY (42) C 33 s( 0.93%)p 8.76( 8.13%)d25.40( 23.58%) f44.55( 41.36%)g28.01( 26.00%) 1535. (0.00000) RY (43) C 33 s( 4.51%)p 0.39( 1.76%)d 1.89( 8.51%) f 8.74( 39.41%)g10.15( 45.80%) 1536. (0.00000) RY (44) C 33 s( 3.17%)p 3.88( 12.31%)d 5.35( 16.95%) f14.30( 45.32%)g 7.02( 22.25%) 1537. (0.00000) RY (45) C 33 s( 10.47%)p 0.12( 1.26%)d 2.54( 26.56%) f 3.54( 37.03%)g 2.36( 24.69%) 1538. (0.00000) RY (46) C 33 s( 9.27%)p 0.34( 3.20%)d 1.48( 13.71%) f 4.52( 41.90%)g 3.44( 31.92%) 1539. (0.00000) RY (47) C 33 s( 0.69%)p 3.20( 2.21%)d43.79( 30.27%) f71.43( 49.37%)g25.27( 17.46%) 1540. (0.00000) RY (48) C 33 s( 2.75%)p 3.48( 9.58%)d 4.64( 12.78%) f12.86( 35.40%)g14.35( 39.50%) 1541. (0.00000) RY (49) C 33 s( 2.91%)p 3.30( 9.61%)d 7.98( 23.26%) f10.87( 31.69%)g11.16( 32.53%) 1542. (0.00000) RY (50) C 33 s( 4.35%)p 0.49( 2.14%)d 4.59( 19.95%) f 7.79( 33.87%)g 9.13( 39.69%) 1543. (0.00000) RY (51) C 33 s( 2.57%)p 2.64( 6.78%)d 7.74( 19.87%) f15.81( 40.59%)g11.76( 30.19%) 1544. (0.00000) RY (52) C 33 s( 3.87%)p 4.32( 16.72%)d11.03( 42.73%) f 3.07( 11.91%)g 6.39( 24.76%) 1545. (0.00041) RY ( 1) H 34 s( 87.40%)p 0.12( 10.30%)d 0.02( 2.12%) f 0.00( 0.18%) -0.0020 0.9340 -0.0417 -0.0037 0.0862 0.0665 0.0757 -0.2095 0.0053 -0.0118 0.1748 0.1035 0.0096 0.0263 -0.0252 -0.0029 0.0143 0.1040 -0.0088 0.0501 -0.0014 -0.0774 -0.0161 -0.0133 0.0275 -0.0179 -0.0023 -0.0148 0.0151 0.0076 1546. (0.00019) RY ( 2) H 34 s( 9.69%)p 6.02( 58.38%)d 3.21( 31.06%) f 0.09( 0.87%) -0.0008 0.2212 0.2190 0.0055 0.3663 -0.0016 -0.0359 0.5509 0.2399 -0.1228 -0.2492 -0.0844 0.0551 -0.3014 -0.0001 0.0432 -0.0052 -0.2268 0.0202 -0.3706 0.0750 0.1479 -0.0352 0.0344 -0.0135 0.0019 0.0094 0.0418 0.0687 0.0270 1547. (0.00014) RY ( 3) H 34 s( 6.49%)p 7.40( 47.99%)d 6.43( 41.72%) f 0.58( 3.80%) -0.0027 0.1048 0.2276 0.0457 -0.0424 -0.1944 0.0587 -0.2869 -0.0059 0.0775 -0.5598 -0.1632 0.0924 0.1486 -0.0301 0.5014 -0.0392 -0.2703 0.0176 0.2553 -0.0029 0.0434 -0.0291 0.1014 -0.0474 0.0193 -0.0819 0.1168 -0.0674 -0.0140 1548. (0.00012) RY ( 4) H 34 s( 64.21%)p 0.32( 20.25%)d 0.23( 14.54%) f 0.02( 1.00%) 0.0024 0.0509 0.7997 0.0044 -0.2046 -0.1881 -0.0298 -0.0053 -0.1485 -0.0315 0.0729 -0.2687 -0.1543 -0.0841 0.0084 -0.2814 0.0323 0.2087 -0.0153 0.0481 0.0114 -0.1085 0.0028 -0.0589 0.0407 -0.0083 0.0161 -0.0637 -0.0209 0.0025 1549. (0.00004) RY ( 5) H 34 s( 12.43%)p 5.99( 74.44%)d 0.97( 12.05%) f 0.09( 1.08%) 1550. (0.00002) RY ( 6) H 34 s( 0.93%)p80.19( 74.58%)d21.80( 20.28%) f 4.53( 4.21%) 1551. (0.00002) RY ( 7) H 34 s( 2.91%)p18.75( 54.59%)d13.93( 40.57%) f 0.66( 1.93%) 1552. (0.00001) RY ( 8) H 34 s( 4.19%)p12.87( 53.89%)d 8.28( 34.68%) f 1.73( 7.24%) 1553. (0.00001) RY ( 9) H 34 s( 2.17%)p12.49( 27.06%)d29.21( 63.32%) f 3.44( 7.45%) 1554. (0.00000) RY (10) H 34 s( 1.87%)p24.00( 44.84%)d25.11( 46.92%) f 3.40( 6.36%) 1555. (0.00000) RY (11) H 34 s( 13.05%)p 4.59( 59.90%)d 1.97( 25.75%) f 0.10( 1.30%) 1556. (0.00000) RY (12) H 34 s( 2.38%)p 8.87( 21.08%)d30.95( 73.54%) f 1.27( 3.01%) 1557. (0.00000) RY (13) H 34 s( 3.91%)p 6.77( 26.50%)d 3.32( 13.01%) f14.46( 56.58%) 1558. (0.00000) RY (14) H 34 s( 0.53%)p55.40( 29.57%)d22.90( 12.22%) f99.99( 57.68%) 1559. (0.00000) RY (15) H 34 s( 1.38%)p25.90( 35.61%)d11.66( 16.03%) f34.17( 46.99%) 1560. (0.00000) RY (16) H 34 s( 4.33%)p 6.31( 27.33%)d 3.63( 15.74%) f12.14( 52.61%) 1561. (0.00000) RY (17) H 34 s( 1.71%)p24.35( 41.59%)d16.85( 28.78%) f16.34( 27.92%) 1562. (0.00000) RY (18) H 34 s( 18.91%)p 1.12( 21.11%)d 1.95( 36.80%) f 1.23( 23.18%) 1563. (0.00000) RY (19) H 34 s( 27.42%)p 1.16( 31.90%)d 0.55( 15.19%) f 0.93( 25.49%) 1564. (0.00000) RY (20) H 34 s( 25.68%)p 1.54( 39.51%)d 1.07( 27.49%) f 0.29( 7.32%) 1565. (0.00000) RY (21) H 34 s( 0.82%)p42.69( 35.04%)d43.61( 35.79%) f34.54( 28.35%) 1566. (0.00000) RY (22) H 34 s( 0.04%)p17.95( 0.77%)d99.99( 61.01%) f99.99( 38.18%) 1567. (0.00000) RY (23) H 34 s( 0.48%)p 5.31( 2.55%)d99.99( 76.55%) f42.51( 20.42%) 1568. (0.00000) RY (24) H 34 s( 0.33%)p 3.03( 1.01%)d99.99( 81.03%) f52.92( 17.63%) 1569. (0.00000) RY (25) H 34 s( 0.06%)p99.99( 11.99%)d99.99( 65.73%) f99.99( 22.22%) 1570. (0.00000) RY (26) H 34 s( 2.99%)p 2.80( 8.38%)d 5.23( 15.64%) f24.43( 73.00%) 1571. (0.00000) RY (27) H 34 s( 0.08%)p99.99( 8.67%)d99.99( 31.96%) f99.99( 59.29%) 1572. (0.00000) RY (28) H 34 s( 1.65%)p 1.92( 3.17%)d21.10( 34.85%) f36.51( 60.32%) 1573. (0.00000) RY (29) H 34 s( 2.03%)p13.78( 27.95%)d12.63( 25.62%) f21.89( 44.40%) 1574. (0.00038) RY ( 1) H 35 s( 80.35%)p 0.21( 16.84%)d 0.03( 2.48%) f 0.00( 0.33%) -0.0063 0.8961 -0.0219 -0.0045 0.0356 0.1350 0.0726 0.2959 0.0770 0.0533 0.1628 0.1443 -0.0002 0.0652 -0.0015 0.0744 0.0029 -0.1057 0.0115 -0.0111 -0.0352 -0.0444 -0.0192 -0.0184 0.0013 0.0366 -0.0250 0.0057 -0.0021 0.0309 1575. (0.00015) RY ( 2) H 35 s( 10.05%)p 5.52( 55.43%)d 3.29( 33.05%) f 0.15( 1.47%) -0.0004 -0.0285 0.3156 0.0095 -0.6902 -0.1729 0.1652 0.1050 0.0278 -0.0593 -0.0090 -0.0645 -0.0342 0.4817 -0.0595 0.1500 -0.0073 -0.0461 0.0124 0.2295 -0.0150 -0.1311 -0.0006 0.0026 0.0242 0.0045 -0.0103 -0.0257 0.0869 -0.0762 1576. (0.00013) RY ( 3) H 35 s( 6.34%)p 6.74( 42.72%)d 7.46( 47.30%) f 0.57( 3.63%) -0.0020 0.1793 0.1717 0.0423 0.0872 0.0197 0.0360 0.0681 -0.1851 0.0234 -0.5829 -0.0441 0.1918 0.0745 0.0149 0.0213 -0.0118 0.6796 -0.0537 -0.0012 -0.0264 0.0107 -0.0322 0.1160 -0.0194 -0.0053 0.1403 -0.0486 0.0202 0.0051 1577. (0.00009) RY ( 4) H 35 s( 70.18%)p 0.13( 9.08%)d 0.27( 19.10%) f 0.02( 1.64%) 1578. (0.00003) RY ( 5) H 35 s( 3.50%)p25.25( 88.25%)d 2.01( 7.02%) f 0.35( 1.23%) 1579. (0.00001) RY ( 6) H 35 s( 7.33%)p 7.67( 56.29%)d 4.81( 35.26%) f 0.15( 1.11%) 1580. (0.00001) RY ( 7) H 35 s( 1.55%)p32.92( 50.95%)d28.05( 43.42%) f 2.63( 4.08%) 1581. (0.00001) RY ( 8) H 35 s( 5.52%)p12.89( 71.09%)d 3.93( 21.65%) f 0.32( 1.75%) 1582. (0.00001) RY ( 9) H 35 s( 15.28%)p 1.92( 29.32%)d 3.31( 50.59%) f 0.31( 4.81%) 1583. (0.00000) RY (10) H 35 s( 3.88%)p 7.84( 30.40%)d13.77( 53.40%) f 3.18( 12.33%) 1584. (0.00000) RY (11) H 35 s( 3.48%)p17.74( 61.70%)d 8.32( 28.92%) f 1.70( 5.90%) 1585. (0.00000) RY (12) H 35 s( 0.82%)p39.58( 32.35%)d29.08( 23.77%) f52.67( 43.06%) 1586. (0.00000) RY (13) H 35 s( 0.30%)p57.95( 17.13%)d46.66( 13.79%) f99.99( 68.79%) 1587. (0.00000) RY (14) H 35 s( 1.88%)p15.50( 29.15%)d10.86( 20.41%) f25.82( 48.56%) 1588. (0.00000) RY (15) H 35 s( 0.49%)p43.58( 21.55%)d25.06( 12.39%) f99.99( 65.56%) 1589. (0.00000) RY (16) H 35 s( 10.61%)p 1.41( 14.98%)d 1.51( 15.99%) f 5.51( 58.42%) 1590. (0.00000) RY (17) H 35 s( 14.78%)p 2.36( 34.91%)d 1.61( 23.76%) f 1.80( 26.56%) 1591. (0.00000) RY (18) H 35 s( 26.25%)p 1.00( 26.16%)d 1.22( 32.16%) f 0.59( 15.44%) 1592. (0.00000) RY (19) H 35 s( 1.68%)p33.91( 57.12%)d13.37( 22.52%) f11.09( 18.68%) 1593. (0.00000) RY (20) H 35 s( 13.58%)p 4.05( 54.97%)d 2.02( 27.36%) f 0.30( 4.10%) 1594. (0.00000) RY (21) H 35 s( 19.37%)p 1.57( 30.47%)d 1.97( 38.24%) f 0.62( 11.92%) 1595. (0.00000) RY (22) H 35 s( 0.37%)p58.31( 21.50%)d99.99( 62.37%) f42.75( 15.76%) 1596. (0.00000) RY (23) H 35 s( 0.05%)p99.99( 7.75%)d99.99( 85.41%) f99.99( 6.79%) 1597. (0.00000) RY (24) H 35 s( 0.18%)p11.49( 2.02%)d99.99( 74.75%) f99.99( 23.05%) 1598. (0.00000) RY (25) H 35 s( 0.05%)p99.99( 11.58%)d99.99( 33.29%) f99.99( 55.08%) 1599. (0.00000) RY (26) H 35 s( 0.40%)p 9.34( 3.70%)d75.18( 29.76%) f99.99( 66.15%) 1600. (0.00000) RY (27) H 35 s( 0.07%)p14.80( 1.01%)d99.99( 72.03%) f99.99( 26.89%) 1601. (0.00000) RY (28) H 35 s( 1.26%)p 2.62( 3.30%)d40.32( 50.75%) f35.52( 44.70%) 1602. (0.00000) RY (29) H 35 s( 0.52%)p34.98( 18.21%)d36.61( 19.06%) f99.99( 62.21%) 1603. (0.00113) RY ( 1) C 36 s( 0.04%)p99.99( 88.29%)d99.99( 10.59%) f19.47( 0.86%)g 4.90( 0.22%) 0.0000 0.0008 0.0173 -0.0030 0.0023 -0.0114 0.0007 0.0169 -0.8843 0.2282 -0.0072 -0.0014 0.1655 -0.1114 0.0166 -0.0001 -0.0870 0.0296 0.0041 0.1644 0.1799 0.0074 0.1102 0.1177 0.0201 -0.0855 0.0239 0.0133 0.0651 -0.0126 0.0061 0.0467 0.0731 0.0044 0.0009 0.0088 -0.0331 0.0243 -0.0023 0.0079 -0.0214 0.0138 -0.0377 0.0539 0.0235 -0.0351 0.0032 0.0056 0.0042 -0.0087 0.0196 -0.0017 0.0180 -0.0231 0.0079 -0.0189 -0.0204 1604. (0.00089) RY ( 2) C 36 s( 21.81%)p 2.94( 64.04%)d 0.55( 12.03%) f 0.09( 1.95%)g 0.01( 0.17%) 0.0000 0.0002 0.4667 -0.0003 0.0151 -0.0081 -0.0006 0.0099 0.0036 0.2397 -0.0114 -0.0096 -0.6975 -0.2050 -0.0007 -0.0205 0.2260 -0.0451 0.0199 0.2295 -0.0076 0.0307 0.0554 0.1577 0.0013 0.0530 -0.0818 0.0084 0.0174 -0.0729 0.0031 -0.0120 -0.1527 0.0076 -0.0109 -0.0200 -0.0659 0.0274 0.0896 -0.0291 -0.0034 0.0034 -0.0416 0.0479 -0.0134 -0.0266 -0.0016 -0.0085 -0.0221 -0.0056 0.0012 -0.0162 0.0113 -0.0176 0.0145 -0.0107 -0.0133 1605. (0.00075) RY ( 3) C 36 s( 25.19%)p 2.13( 53.75%)d 0.70( 17.72%) f 0.12( 3.04%)g 0.01( 0.30%) 0.0000 0.0019 0.5019 0.0015 0.0057 0.0014 -0.0007 -0.0033 0.2434 0.1813 0.0063 -0.0194 0.2136 -0.1666 0.0440 0.0053 -0.6059 -0.0480 -0.0120 0.0883 -0.0461 0.0166 0.0518 0.0340 0.0058 -0.1078 0.0434 0.0171 0.0725 0.1976 0.0005 0.2735 0.1710 0.0310 -0.0348 0.0623 -0.0057 0.0150 -0.0566 0.0651 -0.0495 0.0336 -0.0034 0.0139 -0.0062 -0.0028 -0.1086 0.0447 0.0304 0.0140 0.0335 0.0098 0.0158 -0.0147 -0.0085 0.0104 -0.0044 1606. (0.00032) RY ( 4) C 36 s( 28.40%)p 1.28( 36.31%)d 0.99( 28.02%) f 0.22( 6.14%)g 0.04( 1.13%) 0.0000 -0.0023 0.5292 0.0140 -0.0610 0.0063 0.0001 0.0048 -0.0154 -0.2950 -0.0491 0.0253 0.2564 0.3076 -0.0334 0.0197 0.2962 0.1491 -0.0300 -0.0353 0.0605 0.0181 -0.1591 0.2688 -0.0007 -0.2962 0.0606 0.0825 0.1687 -0.0298 -0.0502 -0.2146 0.0349 0.0059 0.0182 -0.0045 -0.0909 0.0269 -0.1208 -0.0104 0.1275 -0.0379 -0.0958 0.0450 0.0665 -0.0235 0.0569 0.0166 0.0338 -0.0196 -0.0461 0.0553 -0.0426 0.0290 0.0397 -0.0134 0.0124 1607. (0.00012) RY ( 5) C 36 s( 1.12%)p50.44( 56.69%)d29.69( 33.38%) f 6.91( 7.77%)g 0.92( 1.04%) 0.0000 0.0082 0.0874 0.0448 -0.0387 0.0006 0.0054 -0.0007 -0.1708 -0.3979 -0.0160 -0.0012 -0.3542 0.0944 -0.0274 -0.0147 -0.4891 -0.0640 0.0226 0.0237 0.0061 -0.0455 0.0491 -0.3641 0.0336 -0.1151 0.0214 0.0563 0.1149 -0.2732 -0.0042 -0.2878 0.0830 -0.0222 0.0404 -0.0207 0.0528 -0.0364 -0.0671 -0.0479 0.1088 -0.0366 0.1214 -0.0643 -0.0260 0.0257 0.1730 -0.0378 0.0418 -0.0129 -0.0099 0.0608 -0.0423 0.0086 0.0434 -0.0303 0.0037 1608. (0.00008) RY ( 6) C 36 s( 2.66%)p 8.28( 22.03%)d25.28( 67.25%) f 2.89( 7.69%)g 0.14( 0.37%) 1609. (0.00007) RY ( 7) C 36 s( 3.19%)p10.83( 34.50%)d17.28( 55.07%) f 2.11( 6.74%)g 0.16( 0.50%) 1610. (0.00005) RY ( 8) C 36 s( 2.64%)p10.06( 26.55%)d 9.74( 25.72%) f16.59( 43.80%)g 0.49( 1.30%) 1611. (0.00004) RY ( 9) C 36 s( 0.45%)p19.07( 8.66%)d99.99( 79.75%) f20.88( 9.49%)g 3.63( 1.65%) 1612. (0.00003) RY (10) C 36 s( 3.16%)p 6.50( 20.54%)d20.47( 64.69%) f 3.35( 10.57%)g 0.33( 1.04%) 1613. (0.00002) RY (11) C 36 s( 0.17%)p99.99( 20.39%)d99.99( 41.38%) f99.99( 37.34%)g 4.13( 0.72%) 1614. (0.00002) RY (12) C 36 s( 15.63%)p 1.81( 28.30%)d 1.43( 22.33%) f 1.62( 25.37%)g 0.54( 8.37%) 1615. (0.00001) RY (13) C 36 s( 10.15%)p 2.17( 22.05%)d 5.51( 55.99%) f 1.00( 10.19%)g 0.16( 1.62%) 1616. (0.00001) RY (14) C 36 s( 2.70%)p11.05( 29.88%)d 9.13( 24.67%) f14.16( 38.28%)g 1.65( 4.46%) 1617. (0.00001) RY (15) C 36 s( 0.96%)p15.04( 14.43%)d60.05( 57.62%) f24.60( 23.61%)g 3.52( 3.38%) 1618. (0.00001) RY (16) C 36 s( 25.49%)p 0.54( 13.73%)d 1.20( 30.55%) f 1.05( 26.70%)g 0.14( 3.52%) 1619. (0.00000) RY (17) C 36 s( 33.68%)p 0.28( 9.30%)d 0.77( 26.06%) f 0.91( 30.68%)g 0.01( 0.28%) 1620. (0.00000) RY (18) C 36 s( 3.69%)p 3.26( 12.06%)d 7.80( 28.83%) f12.38( 45.75%)g 2.62( 9.66%) 1621. (0.00000) RY (19) C 36 s( 11.34%)p 0.60( 6.78%)d 2.61( 29.57%) f 1.50( 17.05%)g 3.11( 35.26%) 1622. (0.00000) RY (20) C 36 s( 5.53%)p 5.86( 32.45%)d 4.93( 27.25%) f 3.37( 18.66%)g 2.91( 16.11%) 1623. (0.00000) RY (21) C 36 s( 3.57%)p 1.70( 6.09%)d 6.35( 22.69%) f 8.42( 30.10%)g10.50( 37.54%) 1624. (0.00000) RY (22) C 36 s( 21.82%)p 0.23( 5.05%)d 1.09( 23.88%) f 0.52( 11.34%)g 1.74( 37.90%) 1625. (0.00000) RY (23) C 36 s( 7.00%)p 2.66( 18.60%)d 1.49( 10.43%) f 3.31( 23.18%)g 5.83( 40.80%) 1626. (0.00000) RY (24) C 36 s( 11.73%)p 2.54( 29.84%)d 1.84( 21.55%) f 1.17( 13.67%)g 1.98( 23.21%) 1627. (0.00000) RY (25) C 36 s( 12.92%)p 1.12( 14.43%)d 1.20( 15.48%) f 2.42( 31.24%)g 2.01( 25.93%) 1628. (0.00000) RY (26) C 36 s( 2.49%)p 5.37( 13.36%)d16.01( 39.87%) f 8.82( 21.95%)g 8.97( 22.33%) 1629. (0.00000) RY (27) C 36 s( 16.76%)p 0.61( 10.27%)d 1.35( 22.57%) f 1.52( 25.46%)g 1.49( 24.93%) 1630. (0.00000) RY (28) C 36 s( 11.23%)p 0.19( 2.14%)d 1.54( 17.30%) f 2.17( 24.34%)g 4.00( 44.99%) 1631. (0.00000) RY (29) C 36 s( 2.92%)p 4.06( 11.87%)d11.13( 32.55%) f12.04( 35.20%)g 5.97( 17.45%) 1632. (0.00000) RY (30) C 36 s( 1.87%)p 7.67( 14.38%)d12.58( 23.57%) f18.45( 34.57%)g13.66( 25.60%) 1633. (0.00000) RY (31) C 36 s( 3.33%)p 5.08( 16.90%)d11.27( 37.51%) f 8.25( 27.44%)g 4.45( 14.82%) 1634. (0.00000) RY (32) C 36 s( 15.69%)p 0.95( 14.84%)d 1.91( 30.00%) f 1.81( 28.46%)g 0.70( 11.00%) 1635. (0.00000) RY (33) C 36 s( 2.60%)p 3.84( 9.97%)d10.71( 27.84%) f20.61( 53.56%)g 2.32( 6.02%) 1636. (0.00000) RY (34) C 36 s( 13.08%)p 1.34( 17.53%)d 2.57( 33.56%) f 2.11( 27.64%)g 0.63( 8.19%) 1637. (0.00000) RY (35) C 36 s( 7.79%)p 0.83( 6.47%)d 3.95( 30.81%) f 5.31( 41.36%)g 1.74( 13.57%) 1638. (0.00000) RY (36) C 36 s( 1.98%)p 8.13( 16.13%)d28.42( 56.37%) f 7.26( 14.40%)g 5.60( 11.11%) 1639. (0.00000) RY (37) C 36 s( 2.32%)p 7.41( 17.18%)d11.55( 26.77%) f11.60( 26.88%)g11.58( 26.85%) 1640. (0.00000) RY (38) C 36 s( 12.81%)p 0.48( 6.15%)d 2.70( 34.65%) f 3.29( 42.11%)g 0.33( 4.27%) 1641. (0.00000) RY (39) C 36 s( 52.78%)p 0.00( 0.24%)d 0.12( 6.11%) f 0.49( 26.06%)g 0.28( 14.80%) 1642. (0.00000) RY (40) C 36 s( 17.11%)p 0.19( 3.31%)d 0.69( 11.86%) f 3.24( 55.35%)g 0.72( 12.36%) 1643. (0.00000) RY (41) C 36 s( 3.38%)p 0.52( 1.76%)d11.16( 37.74%) f11.29( 38.18%)g 5.60( 18.93%) 1644. (0.00000) RY (42) C 36 s( 16.58%)p 0.09( 1.54%)d 0.64( 10.61%) f 0.87( 14.40%)g 3.43( 56.87%) 1645. (0.00000) RY (43) C 36 s( 0.94%)p 5.19( 4.85%)d 6.41( 6.00%) f75.13( 70.29%)g19.16( 17.92%) 1646. (0.00000) RY (44) C 36 s( 9.19%)p 0.12( 1.14%)d 1.12( 10.28%) f 6.23( 57.29%)g 2.40( 22.10%) 1647. (0.00000) RY (45) C 36 s( 4.02%)p 1.00( 4.03%)d 6.36( 25.53%) f 9.00( 36.16%)g 7.54( 30.27%) 1648. (0.00000) RY (46) C 36 s( 0.52%)p14.79( 7.72%)d19.71( 10.29%) f99.99( 53.16%)g54.20( 28.30%) 1649. (0.00000) RY (47) C 36 s( 11.22%)p 0.48( 5.35%)d 0.94( 10.60%) f 2.84( 31.85%)g 3.65( 40.98%) 1650. (0.00000) RY (48) C 36 s( 16.59%)p 0.16( 2.73%)d 1.68( 27.79%) f 1.47( 24.36%)g 1.72( 28.52%) 1651. (0.00000) RY (49) C 36 s( 4.47%)p 3.83( 17.10%)d 3.51( 15.71%) f 4.85( 21.66%)g 9.19( 41.07%) 1652. (0.00000) RY (50) C 36 s( 1.91%)p 4.30( 8.20%)d26.39( 50.34%) f 4.35( 8.30%)g16.38( 31.25%) 1653. (0.00000) RY (51) C 36 s( 1.98%)p 1.44( 2.85%)d 9.40( 18.65%) f11.55( 22.90%)g27.03( 53.61%) 1654. (0.00000) RY (52) C 36 s( 9.45%)p 0.82( 7.74%)d 1.29( 12.20%) f 5.85( 55.33%)g 1.62( 15.28%) 1655. (0.00048) RY ( 1) H 37 s( 89.65%)p 0.11( 9.60%)d 0.01( 0.64%) f 0.00( 0.10%) -0.0024 0.9468 0.0003 0.0026 0.1704 -0.0482 0.0664 -0.1640 -0.0958 -0.0490 -0.0079 -0.1465 0.0158 -0.0563 -0.0288 0.0019 0.0050 0.0345 -0.0071 -0.0202 0.0059 -0.0208 -0.0175 0.0071 0.0176 -0.0041 0.0021 0.0134 0.0124 0.0168 1656. (0.00015) RY ( 2) H 37 s( 0.01%)p99.99( 41.73%)d99.99( 54.68%) f99.99( 3.58%) 0.0000 0.0072 0.0004 -0.0070 0.3038 0.0172 -0.1683 0.3519 0.0703 -0.1875 -0.3173 -0.0091 0.1783 0.0390 0.0137 0.3093 -0.0170 -0.2867 0.0232 -0.6029 0.0369 -0.0367 -0.0123 0.0654 -0.0460 -0.0155 0.0065 0.0836 0.1185 -0.0899 1657. (0.00012) RY ( 3) H 37 s( 12.81%)p 1.59( 20.30%)d 4.68( 59.94%) f 0.54( 6.95%) -0.0002 -0.0540 0.3520 0.0358 0.0409 -0.1555 -0.0761 0.1762 -0.0839 -0.1080 0.2258 -0.1932 -0.1826 -0.2515 -0.0013 -0.5252 0.0212 0.2511 -0.0315 -0.3952 0.0275 -0.1974 -0.0041 -0.1218 0.0280 -0.0603 0.0483 -0.1471 0.1518 -0.0568 1658. (0.00005) RY ( 4) H 37 s( 41.62%)p 1.18( 49.16%)d 0.21( 8.74%) f 0.01( 0.48%) 1659. (0.00003) RY ( 5) H 37 s( 32.95%)p 1.44( 47.33%)d 0.52( 17.30%) f 0.07( 2.43%) 1660. (0.00001) RY ( 6) H 37 s( 2.05%)p32.56( 66.82%)d14.37( 29.49%) f 0.80( 1.63%) 1661. (0.00001) RY ( 7) H 37 s( 8.79%)p 8.08( 71.04%)d 2.11( 18.53%) f 0.19( 1.64%) 1662. (0.00000) RY ( 8) H 37 s( 12.99%)p 3.52( 45.78%)d 2.60( 33.83%) f 0.57( 7.40%) 1663. (0.00000) RY ( 9) H 37 s( 0.00%)p 1.00( 3.40%)d 7.69( 26.11%) f20.76( 70.49%) 1664. (0.00000) RY (10) H 37 s( 0.39%)p58.45( 22.72%)d53.50( 20.79%) f99.99( 56.10%) 1665. (0.00000) RY (11) H 37 s( 1.39%)p 9.03( 12.54%)d14.54( 20.18%) f47.49( 65.90%) 1666. (0.00000) RY (12) H 37 s( 3.08%)p14.14( 43.52%)d 7.13( 21.93%) f10.23( 31.47%) 1667. (0.00000) RY (13) H 37 s( 4.79%)p 9.06( 43.36%)d 4.23( 20.26%) f 6.60( 31.59%) 1668. (0.00000) RY (14) H 37 s( 1.61%)p15.47( 24.83%)d15.35( 24.64%) f30.46( 48.92%) 1669. (0.00000) RY (15) H 37 s( 20.26%)p 2.59( 52.38%)d 0.41( 8.32%) f 0.94( 19.03%) 1670. (0.00000) RY (16) H 37 s( 1.71%)p24.81( 42.31%)d18.27( 31.15%) f14.56( 24.83%) 1671. (0.00000) RY (17) H 37 s( 41.67%)p 0.64( 26.82%)d 0.30( 12.44%) f 0.46( 19.07%) 1672. (0.00000) RY (18) H 37 s( 1.58%)p33.06( 52.07%)d23.74( 37.39%) f 5.69( 8.96%) 1673. (0.00000) RY (19) H 37 s( 9.16%)p 3.09( 28.32%)d 5.79( 53.08%) f 1.03( 9.45%) 1674. (0.00000) RY (20) H 37 s( 7.18%)p 9.74( 69.93%)d 2.38( 17.10%) f 0.81( 5.79%) 1675. (0.00000) RY (21) H 37 s( 1.44%)p37.25( 53.81%)d28.68( 41.44%) f 2.29( 3.31%) 1676. (0.00000) RY (22) H 37 s( 1.35%)p16.47( 22.19%)d43.22( 58.21%) f13.55( 18.25%) 1677. (0.00000) RY (23) H 37 s( 3.08%)p12.19( 37.54%)d12.50( 38.51%) f 6.77( 20.87%) 1678. (0.00000) RY (24) H 37 s( 0.05%)p84.35( 4.57%)d99.99( 84.13%) f99.99( 11.24%) 1679. (0.00000) RY (25) H 37 s( 0.01%)p 1.00( 1.25%)d56.05( 70.26%) f22.72( 28.48%) 1680. (0.00000) RY (26) H 37 s( 0.02%)p65.85( 1.49%)d99.99( 67.91%) f99.99( 30.58%) 1681. (0.00000) RY (27) H 37 s( 0.06%)p27.49( 1.71%)d99.99( 40.55%) f99.99( 57.67%) 1682. (0.00000) RY (28) H 37 s( 0.06%)p39.06( 2.27%)d99.99( 19.13%) f99.99( 78.55%) 1683. (0.00000) RY (29) H 37 s( 0.32%)p 3.50( 1.14%)d99.99( 63.32%) f99.99( 35.22%) 1684. (0.00039) RY ( 1) H 38 s( 89.07%)p 0.12( 10.25%)d 0.01( 0.61%) f 0.00( 0.07%) -0.0008 0.9438 -0.0051 -0.0016 -0.2268 -0.0579 -0.0189 0.1796 0.0194 0.0494 -0.1050 -0.0253 -0.0247 0.0051 -0.0023 -0.0385 0.0024 -0.0638 -0.0052 -0.0036 -0.0008 -0.0199 0.0098 -0.0203 -0.0099 0.0012 -0.0027 0.0119 0.0000 -0.0017 1685. (0.00024) RY ( 2) H 38 s( 4.40%)p14.08( 61.94%)d 7.23( 31.81%) f 0.42( 1.85%) -0.0061 0.1983 0.0678 0.0075 0.7625 0.0513 -0.1133 0.1111 0.0062 0.0236 0.0800 0.0548 -0.0146 -0.1209 0.0228 0.5474 -0.0362 -0.0041 -0.0048 0.0057 0.0000 0.0429 0.0033 0.0235 0.1055 -0.0039 -0.0013 -0.0790 -0.0238 -0.0016 1686. (0.00015) RY ( 3) H 38 s( 10.19%)p 4.15( 42.26%)d 4.20( 42.80%) f 0.47( 4.75%) -0.0043 -0.0616 0.3115 -0.0325 -0.0758 -0.0154 0.0304 0.5666 -0.1113 -0.0767 0.2657 0.0310 -0.0698 -0.0308 -0.0059 -0.1090 0.0024 0.2496 -0.0357 0.3163 -0.0123 0.5007 -0.0245 0.1784 -0.0185 0.0448 0.1042 -0.0043 -0.0173 -0.0464 1687. (0.00007) RY ( 4) H 38 s( 79.82%)p 0.15( 11.87%)d 0.09( 7.25%) f 0.01( 1.07%) 1688. (0.00006) RY ( 5) H 38 s( 2.14%)p36.89( 79.07%)d 8.09( 17.35%) f 0.67( 1.44%) 1689. (0.00002) RY ( 6) H 38 s( 3.99%)p14.42( 57.61%)d 8.76( 35.00%) f 0.85( 3.40%) 1690. (0.00001) RY ( 7) H 38 s( 4.64%)p18.91( 87.70%)d 1.44( 6.69%) f 0.21( 0.96%) 1691. (0.00001) RY ( 8) H 38 s( 8.22%)p 5.54( 45.50%)d 5.34( 43.89%) f 0.29( 2.39%) 1692. (0.00001) RY ( 9) H 38 s( 3.68%)p 4.15( 15.26%)d19.73( 72.54%) f 2.32( 8.53%) 1693. (0.00000) RY (10) H 38 s( 0.09%)p82.03( 7.28%)d99.99( 19.81%) f99.99( 72.82%) 1694. (0.00000) RY (11) H 38 s( 0.24%)p40.12( 9.63%)d56.64( 13.60%) f99.99( 76.52%) 1695. (0.00000) RY (12) H 38 s( 0.67%)p81.03( 54.52%)d47.01( 31.63%) f19.57( 13.17%) 1696. (0.00000) RY (13) H 38 s( 0.10%)p99.99( 34.45%)d99.99( 19.29%) f99.99( 46.15%) 1697. (0.00000) RY (14) H 38 s( 0.29%)p40.50( 11.76%)d99.99( 39.07%) f99.99( 48.88%) 1698. (0.00000) RY (15) H 38 s( 0.21%)p69.61( 14.75%)d99.99( 47.18%) f99.99( 37.85%) 1699. (0.00000) RY (16) H 38 s( 3.28%)p18.66( 61.15%)d 3.97( 13.01%) f 6.89( 22.57%) 1700. (0.00000) RY (17) H 38 s( 1.07%)p41.74( 44.81%)d 7.71( 8.28%) f42.71( 45.84%) 1701. (0.00000) RY (18) H 38 s( 1.30%)p34.15( 44.49%)d22.61( 29.46%) f18.99( 24.74%) 1702. (0.00000) RY (19) H 38 s( 36.70%)p 0.46( 16.92%)d 1.23( 45.11%) f 0.03( 1.26%) 1703. (0.00000) RY (20) H 38 s( 6.50%)p 6.59( 42.81%)d 6.72( 43.63%) f 1.09( 7.06%) 1704. (0.00000) RY (21) H 38 s( 27.72%)p 0.91( 25.16%)d 1.29( 35.73%) f 0.41( 11.38%) 1705. (0.00000) RY (22) H 38 s( 1.65%)p24.63( 40.76%)d29.24( 48.39%) f 5.56( 9.20%) 1706. (0.00000) RY (23) H 38 s( 13.22%)p 3.99( 52.67%)d 2.17( 28.68%) f 0.41( 5.43%) 1707. (0.00000) RY (24) H 38 s( 0.22%)p 6.95( 1.50%)d99.99( 67.61%) f99.99( 30.68%) 1708. (0.00000) RY (25) H 38 s( 0.05%)p35.09( 1.74%)d99.99( 79.47%) f99.99( 18.73%) 1709. (0.00000) RY (26) H 38 s( 0.28%)p28.02( 7.71%)d99.99( 52.11%) f99.99( 39.91%) 1710. (0.00000) RY (27) H 38 s( 0.21%)p10.51( 2.23%)d99.99( 33.31%) f99.99( 64.25%) 1711. (0.00000) RY (28) H 38 s( 0.11%)p99.99( 12.12%)d99.99( 77.95%) f90.14( 9.82%) 1712. (0.00000) RY (29) H 38 s( 0.02%)p99.99( 2.00%)d99.99( 8.74%) f99.99( 89.24%) 1713. (0.00107) RY ( 1) H 39 s( 96.24%)p 0.04( 3.63%)d 0.00( 0.10%) f 0.00( 0.03%) 0.0007 0.9810 0.0046 0.0011 -0.1658 -0.0274 -0.0433 0.0616 -0.0008 0.0081 0.0471 0.0003 0.0102 -0.0121 0.0068 -0.0034 0.0000 -0.0111 0.0001 0.0245 0.0028 -0.0077 0.0006 -0.0011 0.0047 0.0052 -0.0022 -0.0037 0.0149 -0.0048 1714. (0.00024) RY ( 2) H 39 s( 0.48%)p99.99( 70.01%)d57.99( 27.83%) f 3.49( 1.67%) -0.0029 0.0599 0.0098 -0.0333 0.3729 0.0987 -0.0447 -0.4784 -0.0471 0.0467 0.5505 0.0994 -0.0547 -0.1004 0.0255 0.3223 -0.0204 0.1707 -0.0138 0.3583 -0.0192 0.0722 0.0050 -0.0584 -0.0277 0.0132 0.0283 0.0668 0.0836 0.0113 1715. (0.00017) RY ( 3) H 39 s( 12.47%)p 4.30( 53.56%)d 2.40( 29.96%) f 0.32( 4.01%) -0.0052 -0.0837 0.3426 -0.0164 -0.2666 0.0547 -0.0013 0.4384 0.0397 -0.0582 0.5116 -0.0271 -0.0441 0.2545 -0.0135 0.3778 -0.0198 0.1120 -0.0171 -0.2186 0.0214 -0.1744 0.0002 -0.0907 -0.0324 -0.0413 0.0816 0.0834 -0.1213 0.0278 1716. (0.00006) RY ( 4) H 39 s( 43.46%)p 0.41( 17.88%)d 0.83( 36.10%) f 0.06( 2.55%) 1717. (0.00004) RY ( 5) H 39 s( 39.54%)p 1.17( 46.33%)d 0.35( 13.66%) f 0.01( 0.47%) 1718. (0.00003) RY ( 6) H 39 s( 2.93%)p18.72( 54.83%)d12.81( 37.53%) f 1.61( 4.72%) 1719. (0.00002) RY ( 7) H 39 s( 3.95%)p15.78( 62.29%)d 6.94( 27.41%) f 1.61( 6.35%) 1720. (0.00001) RY ( 8) H 39 s( 7.15%)p 8.89( 63.51%)d 3.96( 28.29%) f 0.15( 1.05%) 1721. (0.00001) RY ( 9) H 39 s( 10.45%)p 7.90( 82.53%)d 0.59( 6.17%) f 0.08( 0.86%) 1722. (0.00000) RY (10) H 39 s( 1.90%)p10.97( 20.82%)d36.55( 69.36%) f 4.18( 7.93%) 1723. (0.00000) RY (11) H 39 s( 13.92%)p 1.78( 24.79%)d 4.23( 58.90%) f 0.17( 2.38%) 1724. (0.00000) RY (12) H 39 s( 0.40%)p63.64( 25.23%)d48.14( 19.09%) f99.99( 55.29%) 1725. (0.00000) RY (13) H 39 s( 0.75%)p65.62( 49.01%)d19.57( 14.62%) f47.71( 35.63%) 1726. (0.00000) RY (14) H 39 s( 1.63%)p10.67( 17.43%)d11.24( 18.35%) f38.32( 62.59%) 1727. (0.00000) RY (15) H 39 s( 4.27%)p 6.26( 26.72%)d 5.08( 21.71%) f11.08( 47.30%) 1728. (0.00000) RY (16) H 39 s( 0.17%)p99.99( 41.31%)d99.99( 21.19%) f99.99( 37.33%) 1729. (0.00000) RY (17) H 39 s( 8.28%)p 6.03( 49.97%)d 2.51( 20.81%) f 2.53( 20.93%) 1730. (0.00000) RY (18) H 39 s( 3.59%)p 7.54( 27.10%)d18.07( 64.94%) f 1.21( 4.37%) 1731. (0.00000) RY (19) H 39 s( 24.40%)p 1.60( 39.09%)d 0.49( 11.88%) f 1.01( 24.64%) 1732. (0.00000) RY (20) H 39 s( 17.03%)p 0.77( 13.11%)d 3.59( 61.19%) f 0.51( 8.66%) 1733. (0.00000) RY (21) H 39 s( 5.60%)p10.32( 57.74%)d 5.17( 28.95%) f 1.38( 7.71%) 1734. (0.00000) RY (22) H 39 s( 0.11%)p11.30( 1.26%)d99.99( 75.34%) f99.99( 23.30%) 1735. (0.00000) RY (23) H 39 s( 0.04%)p33.04( 1.36%)d99.99( 49.72%) f99.99( 48.88%) 1736. (0.00000) RY (24) H 39 s( 0.05%)p11.93( 0.62%)d99.99( 11.04%) f99.99( 88.29%) 1737. (0.00000) RY (25) H 39 s( 0.13%)p35.89( 4.65%)d99.99( 73.37%) f99.99( 21.85%) 1738. (0.00000) RY (26) H 39 s( 0.05%)p24.12( 1.11%)d99.99( 61.34%) f99.99( 37.51%) 1739. (0.00000) RY (27) H 39 s( 0.03%)p61.50( 1.83%)d99.99( 60.64%) f99.99( 37.50%) 1740. (0.00000) RY (28) H 39 s( 0.04%)p70.30( 2.62%)d99.99( 31.00%) f99.99( 66.34%) 1741. (0.00000) RY (29) H 39 s( 1.02%)p38.87( 39.60%)d19.15( 19.51%) f39.13( 39.86%) 1742. (0.00918) RY ( 1) S 40 s( 8.76%)p 0.11( 0.93%)d10.07( 88.18%) f 0.23( 1.98%)g 0.02( 0.15%) 0.0000 0.0000 -0.0192 0.2953 0.0005 -0.0015 0.0000 0.0001 -0.0001 0.0000 -0.0226 0.0442 0.0324 0.0049 -0.0005 0.0000 0.0023 0.0100 0.0018 0.0005 0.0000 0.0000 -0.0311 0.0385 0.0560 0.0085 -0.0009 -0.0048 0.0003 -0.0003 0.0000 -0.1726 0.0077 -0.0019 0.0007 -0.0148 0.0009 -0.0005 0.0001 -0.6781 -0.0151 -0.0101 0.0014 -0.6251 0.0234 -0.0117 0.0019 -0.0835 -0.0102 -0.0512 -0.0102 -0.0025 -0.0011 -0.0870 -0.0108 -0.0013 -0.0003 -0.0461 -0.0123 -0.0013 0.0000 0.0120 -0.0177 -0.0006 0.0119 -0.0003 -0.0113 0.0002 0.0285 0.0006 1743. (0.00537) RY ( 2) S 40 s( 0.00%)p 1.00( 21.87%)d 3.35( 73.19%) f 0.22( 4.72%)g 0.01( 0.22%) 0.0000 0.0000 -0.0003 0.0041 -0.0005 0.0003 0.0000 0.0000 0.0000 0.0000 0.0008 0.0114 0.0004 0.0001 -0.0001 0.0000 -0.1576 -0.4346 0.0696 0.0018 0.0003 0.0000 -0.0006 0.0017 0.0023 0.0003 -0.0001 0.3915 -0.0289 0.0209 -0.0011 -0.0154 -0.0005 -0.0003 0.0000 0.7584 0.0343 0.0203 -0.0021 -0.0191 -0.0013 -0.0003 0.0001 -0.0005 -0.0012 0.0007 -0.0001 -0.0003 0.0004 -0.0028 -0.0003 0.1601 0.0485 -0.0034 -0.0009 0.1086 0.0305 -0.0015 -0.0001 0.0784 0.0160 0.0003 -0.0001 0.0167 -0.0009 0.0441 0.0003 0.0009 0.0013 -0.0027 1744. (0.00177) RY ( 3) S 40 s( 5.58%)p 7.66( 42.75%)d 9.03( 50.38%) f 0.20( 1.09%)g 0.03( 0.19%) 0.0000 0.0000 0.0024 0.2360 0.0086 0.0022 -0.0032 0.0006 0.0001 0.0000 -0.0008 -0.5961 -0.0175 -0.0203 -0.0003 0.0000 -0.0023 -0.0132 0.0031 -0.0007 0.0000 0.0000 0.0102 0.2473 0.1004 -0.0022 0.0003 0.0397 0.0000 0.0008 -0.0004 0.1684 0.0619 -0.0004 -0.0048 -0.0071 0.0016 0.0001 0.0000 0.4875 -0.0361 0.0186 -0.0019 -0.4798 -0.0121 -0.0164 0.0049 -0.0593 -0.0077 -0.0133 -0.0164 -0.0017 -0.0011 0.0433 0.0425 0.0038 0.0032 0.0155 -0.0545 0.0039 0.0007 0.0024 -0.0147 -0.0007 0.0326 0.0006 -0.0076 0.0009 -0.0233 -0.0015 1745. (0.00162) RY ( 4) S 40 s( 0.02%)p99.99( 9.22%)d99.99( 87.87%) f99.99( 2.66%)g 9.05( 0.23%) 0.0000 0.0000 0.0001 0.0158 0.0009 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0007 -0.0213 -0.0013 -0.0006 0.0000 0.0000 0.0114 0.2611 -0.1513 0.0167 -0.0004 0.0000 0.0004 0.0168 0.0056 0.0002 0.0000 -0.7586 -0.0619 -0.0108 0.0100 -0.0146 0.0023 -0.0001 -0.0001 0.5457 0.0144 -0.0039 0.0023 0.0232 -0.0034 0.0007 0.0000 -0.0172 -0.0038 -0.0002 0.0001 -0.0008 -0.0001 -0.0037 -0.0013 0.1096 0.0497 0.0019 0.0007 -0.0502 -0.0386 0.0007 -0.0008 -0.0778 -0.0446 0.0005 -0.0006 0.0165 0.0007 0.0142 0.0012 -0.0373 -0.0006 0.0197 1746. (0.00054) RY ( 5) S 40 s( 3.88%)p 3.62( 14.03%)d20.73( 80.37%) f 0.40( 1.56%)g 0.04( 0.17%) 0.0000 0.0000 0.0186 0.1928 -0.0336 0.0105 0.0033 -0.0001 0.0001 0.0000 0.0626 -0.1143 0.1276 -0.0281 0.0009 0.0000 0.0014 -0.0026 0.0067 -0.0010 0.0001 0.0000 0.0239 0.3246 0.0156 -0.0026 -0.0013 0.0111 0.0020 0.0000 -0.0002 -0.8415 0.1504 -0.0479 0.0023 -0.0215 -0.0023 -0.0005 0.0002 0.1067 -0.0153 -0.0028 0.0028 0.2274 -0.0781 0.0238 -0.0002 0.0348 0.0142 -0.1056 0.0049 -0.0039 -0.0021 -0.0200 -0.0173 -0.0008 -0.0002 0.0209 0.0428 0.0013 0.0020 0.0049 -0.0023 -0.0007 -0.0272 -0.0012 0.0223 0.0014 0.0203 0.0001 1747. (0.00019) RY ( 6) S 40 s( 8.65%)p 8.00( 69.17%)d 1.79( 15.45%) f 0.73( 6.31%)g 0.05( 0.41%) 0.0000 0.0000 -0.0126 0.2864 0.0603 -0.0239 0.0094 0.0004 0.0002 0.0000 0.0049 -0.5125 -0.0481 -0.0146 0.0038 0.0000 -0.0006 0.0045 -0.0015 0.0006 -0.0001 0.0000 -0.0348 -0.4209 -0.4979 0.0085 0.0059 0.0010 -0.0076 0.0006 -0.0004 0.0184 0.1849 -0.0083 0.0055 0.0056 0.0012 0.0003 -0.0004 -0.2331 0.0230 -0.0372 -0.0075 0.2493 0.0254 0.0270 -0.0026 0.0514 -0.0680 0.0506 0.0154 -0.0007 0.0034 0.0686 -0.1014 -0.0007 -0.0012 0.1809 -0.0731 0.0043 -0.0015 -0.0351 0.0017 0.0013 -0.0258 0.0006 -0.0426 -0.0011 0.0206 0.0010 1748. (0.00015) RY ( 7) S 40 s( 7.39%)p 7.98( 58.98%)d 4.02( 29.74%) f 0.40( 2.95%)g 0.13( 0.93%) 0.0000 0.0000 -0.0054 0.2107 -0.1710 -0.0158 -0.0041 0.0007 0.0000 0.0000 -0.0117 -0.1176 0.6740 -0.0279 0.0033 0.0000 -0.0004 0.0150 0.0106 0.0006 -0.0003 0.0000 -0.0365 0.3212 0.1236 -0.0262 0.0000 0.0040 -0.0204 0.0035 0.0005 0.3181 -0.0703 -0.0257 -0.0032 0.0059 -0.0005 -0.0011 -0.0009 -0.2233 0.2210 0.0165 -0.0060 0.3017 -0.0095 0.0035 0.0049 -0.0823 0.0568 0.0776 0.0044 0.0019 0.0029 0.0279 0.1093 0.0025 -0.0074 0.0216 -0.0120 -0.0078 -0.0016 -0.0124 -0.0298 0.0028 0.0237 0.0002 -0.0526 -0.0032 -0.0702 0.0009 1749. (0.00009) RY ( 8) S 40 s( 0.03%)p99.99( 11.03%)d99.99( 72.30%) f99.99( 15.04%)g64.46( 1.61%) 1750. (0.00007) RY ( 9) S 40 s( 14.76%)p 1.62( 23.84%)d 2.76( 40.79%) f 1.21( 17.86%)g 0.19( 2.74%) 1751. (0.00006) RY (10) S 40 s( 0.37%)p95.56( 35.29%)d99.99( 46.42%) f41.34( 15.27%)g 7.19( 2.65%) 1752. (0.00002) RY (11) S 40 s( 15.93%)p 1.16( 18.52%)d 2.45( 39.11%) f 1.59( 25.28%)g 0.07( 1.15%) 1753. (0.00001) RY (12) S 40 s( 0.20%)p99.99( 44.90%)d99.99( 30.48%) f99.99( 24.17%)g 1.27( 0.26%) 1754. (0.00001) RY (13) S 40 s( 0.03%)p99.99( 25.34%)d99.99( 18.21%) f99.99( 54.77%)g61.57( 1.65%) 1755. (0.00000) RY (14) S 40 s( 1.32%)p 6.75( 8.90%)d 7.22( 9.52%) f17.99( 23.73%)g42.85( 56.53%) 1756. (0.00000) RY (15) S 40 s( 0.71%)p 9.44( 6.69%)d26.44( 18.73%) f54.35( 38.50%)g49.94( 35.37%) 1757. (0.00000) RY (16) S 40 s( 0.43%)p 6.80( 2.92%)d71.02( 30.46%) f49.14( 21.08%)g99.99( 45.11%) 1758. (0.00000) RY (17) S 40 s( 1.08%)p 4.35( 4.72%)d23.11( 25.05%) f46.15( 50.03%)g17.64( 19.12%) 1759. (0.00000) RY (18) S 40 s( 4.58%)p 0.68( 3.12%)d 4.85( 22.17%) f 7.86( 35.96%)g 7.47( 34.18%) 1760. (0.00000) RY (19) S 40 s( 2.36%)p 2.86( 6.76%)d20.45( 48.34%) f10.68( 25.24%)g 7.32( 17.29%) 1761. (0.00000) RY (20) S 40 s( 0.21%)p10.54( 2.17%)d99.99( 55.43%) f99.99( 28.65%)g65.95( 13.55%) 1762. (0.00000) RY (21) S 40 s( 3.74%)p 3.11( 11.62%)d 9.59( 35.86%) f 9.97( 37.26%)g 3.08( 11.53%) 1763. (0.00000) RY (22) S 40 s( 0.84%)p 6.89( 5.76%)d29.99( 25.06%) f61.26( 51.19%)g20.54( 17.16%) 1764. (0.00000) RY (23) S 40 s( 5.94%)p 4.38( 26.03%)d 2.68( 15.94%) f 2.59( 15.36%)g 6.18( 36.73%) 1765. (0.00000) RY (24) S 40 s( 4.51%)p 3.71( 16.75%)d 3.69( 16.66%) f 5.61( 25.31%)g 8.15( 36.77%) 1766. (0.00000) RY (25) S 40 s( 0.41%)p94.53( 38.75%)d36.12( 14.81%) f62.56( 25.65%)g49.74( 20.39%) 1767. (0.00000) RY (26) S 40 s( 7.43%)p 2.03( 15.11%)d 3.21( 23.83%) f 5.65( 42.02%)g 1.56( 11.61%) 1768. (0.00000) RY (27) S 40 s( 1.87%)p14.67( 27.35%)d 9.11( 17.00%) f14.27( 26.61%)g14.57( 27.17%) 1769. (0.00000) RY (28) S 40 s( 4.50%)p 1.92( 8.64%)d 4.26( 19.14%) f 9.72( 43.71%)g 5.34( 24.01%) 1770. (0.00000) RY (29) S 40 s( 7.74%)p 2.00( 15.46%)d 3.28( 25.39%) f 5.50( 42.57%)g 1.14( 8.85%) 1771. (0.00000) RY (30) S 40 s( 13.41%)p 0.12( 1.63%)d 1.74( 23.39%) f 3.25( 43.52%)g 1.35( 18.06%) 1772. (0.00000) RY (31) S 40 s( 1.58%)p 9.93( 15.71%)d16.26( 25.74%) f30.00( 47.47%)g 6.01( 9.51%) 1773. (0.00000) RY (32) S 40 s( 1.43%)p 7.57( 10.80%)d13.93( 19.86%) f13.82( 19.71%)g33.81( 48.21%) 1774. (0.00000) RY (33) S 40 s( 3.29%)p 3.63( 11.94%)d 5.01( 16.46%) f 7.90( 25.97%)g12.88( 42.34%) 1775. (0.00000) RY (34) S 40 s( 44.17%)p 0.20( 8.90%)d 0.18( 8.10%) f 0.63( 27.77%)g 0.25( 11.06%) 1776. (0.00000) RY (35) S 40 s( 11.87%)p 2.32( 27.51%)d 0.92( 10.95%) f 3.65( 43.35%)g 0.53( 6.32%) 1777. (0.00000) RY (36) S 40 s( 25.88%)p 0.59( 15.17%)d 0.80( 20.67%) f 1.38( 35.65%)g 0.10( 2.63%) 1778. (0.00000) RY (37) S 40 s( 21.42%)p 0.87( 18.66%)d 1.10( 23.50%) f 1.66( 35.58%)g 0.04( 0.85%) 1779. (0.00000) RY (38) S 40 s( 1.23%)p 5.10( 6.26%)d31.38( 38.53%) f29.41( 36.11%)g14.56( 17.88%) 1780. (0.00000) RY (39) S 40 s( 3.14%)p 6.37( 20.00%)d 8.25( 25.89%) f 8.66( 27.17%)g 7.58( 23.80%) 1781. (0.00000) RY (40) S 40 s( 20.11%)p 0.85( 17.12%)d 1.72( 34.59%) f 1.24( 25.01%)g 0.16( 3.18%) 1782. (0.00000) RY (41) S 40 s( 0.49%)p21.03( 10.25%)d99.99( 54.33%) f51.99( 25.35%)g19.64( 9.58%) 1783. (0.00000) RY (42) S 40 s( 3.91%)p 5.97( 23.33%)d12.22( 47.76%) f 5.88( 22.97%)g 0.52( 2.03%) 1784. (0.00000) RY (43) S 40 s( 1.46%)p21.49( 31.47%)d42.43( 62.15%) f 3.21( 4.71%)g 0.15( 0.21%) 1785. (0.00000) RY (44) S 40 s( 3.09%)p 6.39( 19.75%)d20.19( 62.41%) f 3.98( 12.29%)g 0.80( 2.46%) 1786. (0.00000) RY (45) S 40 s( 4.08%)p 2.39( 9.76%)d14.46( 59.05%) f 6.04( 24.66%)g 0.60( 2.45%) 1787. (0.00000) RY (46) S 40 s( 1.07%)p24.83( 26.66%)d22.29( 23.93%) f34.28( 36.81%)g10.73( 11.52%) 1788. (0.00000) RY (47) S 40 s( 3.59%)p 3.66( 13.12%)d19.44( 69.72%) f 3.44( 12.34%)g 0.34( 1.23%) 1789. (0.00000) RY (48) S 40 s( 8.02%)p 5.96( 47.85%)d 2.43( 19.47%) f 3.04( 24.35%)g 0.04( 0.30%) 1790. (0.00000) RY (49) S 40 s( 17.86%)p 0.72( 12.88%)d 3.34( 59.58%) f 0.42( 7.44%)g 0.13( 2.23%) 1791. (0.00000) RY (50) S 40 s( 99.05%)p 0.00( 0.35%)d 0.00( 0.28%) f 0.00( 0.24%)g 0.00( 0.08%) 1792. (0.00000) RY (51) S 40 s( 92.74%)p 0.03( 2.38%)d 0.03( 2.41%) f 0.02( 1.51%)g 0.01( 0.96%) 1793. (0.00000) RY (52) S 40 s( 65.17%)p 0.09( 5.81%)d 0.21( 13.49%) f 0.19( 12.44%)g 0.05( 3.08%) 1794. (0.00000) RY (53) S 40 s( 1.91%)p36.27( 69.40%)d 5.46( 10.44%) f 2.46( 4.71%)g 7.08( 13.54%) 1795. (0.00000) RY (54) S 40 s( 0.86%)p54.58( 47.08%)d19.09( 16.46%) f 7.89( 6.81%)g33.38( 28.79%) 1796. (0.00000) RY (55) S 40 s( 4.00%)p10.83( 43.30%)d 7.06( 28.24%) f 1.21( 4.85%)g 4.91( 19.62%) 1797. (0.00000) RY (56) S 40 s( 16.54%)p 1.64( 27.17%)d 0.62( 10.29%) f 1.74( 28.75%)g 1.04( 17.24%) 1798. (0.00000) RY (57) S 40 s( 4.67%)p 7.70( 35.99%)d 5.25( 24.55%) f 2.48( 11.58%)g 4.96( 23.20%) 1799. (0.00000) RY (58) S 40 s( 0.92%)p 7.96( 7.34%)d21.44( 19.77%) f23.76( 21.92%)g54.25( 50.04%) 1800. (0.00000) RY (59) S 40 s( 2.75%)p 5.51( 15.13%)d 8.78( 24.12%) f11.97( 32.90%)g 9.13( 25.10%) 1801. (0.00000) RY (60) S 40 s( 4.84%)p 1.11( 5.38%)d10.69( 51.73%) f 3.72( 18.00%)g 4.14( 20.05%) 1802. (0.00000) RY (61) S 40 s( 1.97%)p 9.54( 18.78%)d 6.75( 13.28%) f 5.73( 11.28%)g27.78( 54.69%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 43. LP ( 1)Mo 1 -- -- 87.3 90.6 -- -- -- -- 44. LP ( 1) S 2 -- -- 86.7 282.6 -- -- -- -- 45. LP ( 2) S 2 -- -- 166.0 176.8 -- -- -- -- 46. LP ( 3) S 2 -- -- 95.0 64.3 -- -- -- -- 47. LP ( 1) S 3 -- -- 83.0 77.5 -- -- -- -- 48. LP ( 2) S 3 -- -- 167.3 169.2 -- -- -- -- 49. LP ( 3) S 3 -- -- 97.3 295.8 -- -- -- -- 51. LP ( 2) S 4 -- -- 137.0 243.9 -- -- -- -- 53. LP ( 2) S 5 -- -- 138.1 114.5 -- -- -- -- 54. LP ( 1) N 6 -- -- 93.7 139.6 -- -- -- -- 55. LP ( 1) N 7 -- -- 87.9 214.1 -- -- -- -- 56. LP ( 1) O 8 -- -- 170.9 11.5 -- -- -- -- 57. LP ( 1) N 9 -- -- 163.9 193.0 -- -- -- -- 59. LP ( 2) S 40 -- -- 60.0 180.4 -- -- -- -- 60. BD ( 1)Mo 1- O 8 174.3 16.5 142.2 108.7 38.4 81.6 114.3 80.9 61. BD ( 2)Mo 1- O 8 174.3 16.5 153.4 207.7 32.3 74.3 208.0 68.7 62. BD ( 3)Mo 1- O 8 174.3 16.5 161.9 7.5 12.4 25.9 0.2 31.5 63. BD ( 1) S 2- S 4 75.1 173.1 76.3 169.0 4.1 107.2 356.2 3.8 64. BD ( 1) S 3- S 5 77.0 186.9 78.3 191.5 4.6 105.4 3.5 4.1 65. BD ( 1) S 4- S 40 122.7 111.6 -- -- -- 56.1 292.4 1.4 66. BD ( 1) S 5- S 40 123.0 249.3 -- -- -- 55.9 68.3 1.4 67. BD ( 1) N 6- C 10 26.2 268.7 24.8 265.2 2.1 -- -- -- 68. BD ( 1) N 6- C 27 97.6 29.9 97.2 31.8 1.9 -- -- -- 69. BD ( 1) N 6- C 36 135.0 264.4 136.8 260.2 3.4 -- -- -- 70. BD ( 1) N 7- C 16 118.2 101.0 117.9 105.2 3.7 -- -- -- 71. BD ( 1) N 7- C 24 120.9 324.7 120.4 322.7 1.8 -- -- -- 72. BD ( 1) N 7- C 33 21.5 31.2 19.6 29.4 1.9 -- -- -- 73. BD ( 1) N 9- C 13 79.3 314.9 81.1 315.1 1.8 -- -- -- 74. BD ( 1) N 9- C 20 53.0 191.0 56.4 191.8 3.5 -- -- -- 75. BD ( 1) N 9- C 30 79.8 68.5 81.5 68.3 1.7 -- -- -- 77. BD ( 1) C 10- H 12 84.0 324.3 85.1 324.4 1.1 -- -- -- 78. BD ( 1) C 10- C 13 43.1 92.5 41.7 91.6 1.5 135.7 273.2 1.3 80. BD ( 1) C 13- H 15 29.5 246.8 29.2 244.2 1.4 -- -- -- 88. BD ( 1) C 24- H 26 89.0 30.6 88.9 31.7 1.1 -- -- -- 89. BD ( 1) C 24- C 27 68.3 279.1 68.7 280.2 1.1 -- -- -- 91. BD ( 1) C 27- H 29 128.8 318.7 128.8 317.1 1.3 -- -- -- 93. BD ( 1) C 30- H 32 23.5 7.1 22.8 4.6 1.2 -- -- -- 94. BD ( 1) C 30- C 33 132.8 19.9 131.5 20.5 1.3 46.2 199.2 1.1 96. BD ( 1) C 33- H 35 85.0 77.5 86.2 77.8 1.2 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol (Intermolecular threshold: 0.03 kcal/mol) E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. CR ( 4)Mo 1 104. BD*( 3)Mo 1- O 8 0.46 1.71 0.035 43. LP ( 1)Mo 1 104. BD*( 3)Mo 1- O 8 0.40 0.26 0.013 43. LP ( 1)Mo 1 562. RY ( 2) O 8 0.28 2.58 0.034 43. LP ( 1)Mo 1 564. RY ( 4) O 8 0.32 2.00 0.032 56. LP ( 1) O 8 101. LV ( 2)Mo 1 7.42 1.18 0.118 56. LP ( 1) O 8 142. RY ( 1)Mo 1 3.59 2.04 0.108 56. LP ( 1) O 8 151. RY (10)Mo 1 0.44 2.64 0.043 56. LP ( 1) O 8 182. RY (41)Mo 1 0.25 16.46 0.081 56. LP ( 1) O 8 191. RY (50)Mo 1 0.27 9.98 0.066 56. LP ( 1) O 8 192. RY (51)Mo 1 0.35 8.81 0.070 56. LP ( 1) O 8 562. RY ( 2) O 8 0.50 3.05 0.049 56. LP ( 1) O 8 563. RY ( 3) O 8 0.58 3.96 0.061 61. BD ( 2)Mo 1- O 8 104. BD*( 3)Mo 1- O 8 0.65 0.49 0.022 61. BD ( 2)Mo 1- O 8 142. RY ( 1)Mo 1 1.14 1.80 0.057 61. BD ( 2)Mo 1- O 8 145. RY ( 4)Mo 1 0.39 1.70 0.033 61. BD ( 2)Mo 1- O 8 147. RY ( 6)Mo 1 0.61 3.57 0.059 61. BD ( 2)Mo 1- O 8 149. RY ( 8)Mo 1 0.80 4.20 0.073 61. BD ( 2)Mo 1- O 8 154. RY (13)Mo 1 0.74 6.27 0.086 61. BD ( 2)Mo 1- O 8 159. RY (18)Mo 1 0.31 4.27 0.046 61. BD ( 2)Mo 1- O 8 164. RY (23)Mo 1 0.44 4.11 0.054 61. BD ( 2)Mo 1- O 8 166. RY (25)Mo 1 0.29 6.32 0.054 61. BD ( 2)Mo 1- O 8 176. RY (35)Mo 1 0.28 5.25 0.048 61. BD ( 2)Mo 1- O 8 562. RY ( 2) O 8 0.29 2.81 0.036 61. BD ( 2)Mo 1- O 8 563. RY ( 3) O 8 0.54 3.72 0.056 62. BD ( 3)Mo 1- O 8 103. BD*( 2)Mo 1- O 8 0.36 0.53 0.017 62. BD ( 3)Mo 1- O 8 142. RY ( 1)Mo 1 1.58 1.95 0.070 62. BD ( 3)Mo 1- O 8 145. RY ( 4)Mo 1 0.27 1.85 0.028 62. BD ( 3)Mo 1- O 8 147. RY ( 6)Mo 1 0.91 3.73 0.073 62. BD ( 3)Mo 1- O 8 149. RY ( 8)Mo 1 0.64 4.35 0.066 62. BD ( 3)Mo 1- O 8 150. RY ( 9)Mo 1 0.49 3.66 0.054 62. BD ( 3)Mo 1- O 8 154. RY (13)Mo 1 0.59 6.42 0.078 62. BD ( 3)Mo 1- O 8 159. RY (18)Mo 1 0.28 4.42 0.045 62. BD ( 3)Mo 1- O 8 562. RY ( 2) O 8 0.50 2.96 0.048 62. BD ( 3)Mo 1- O 8 563. RY ( 3) O 8 0.60 3.88 0.061 from unit 1 to unit 2 43. LP ( 1)Mo 1 105. BD*( 1) S 2- S 4 3.76 0.22 0.037 43. LP ( 1)Mo 1 106. BD*( 1) S 3- S 5 3.76 0.22 0.036 43. LP ( 1)Mo 1 213. RY ( 1) S 2 2.30 1.07 0.063 43. LP ( 1)Mo 1 216. RY ( 4) S 2 0.03 3.40 0.012 43. LP ( 1)Mo 1 217. RY ( 5) S 2 0.06 1.02 0.010 43. LP ( 1)Mo 1 221. RY ( 9) S 2 0.44 2.13 0.038 43. LP ( 1)Mo 1 226. RY (14) S 2 0.07 2.74 0.017 43. LP ( 1)Mo 1 227. RY (15) S 2 0.05 2.19 0.013 43. LP ( 1)Mo 1 228. RY (16) S 2 0.08 2.26 0.016 43. LP ( 1)Mo 1 232. RY (20) S 2 0.05 3.36 0.016 43. LP ( 1)Mo 1 236. RY (24) S 2 0.05 6.06 0.022 43. LP ( 1)Mo 1 254. RY (42) S 2 0.06 4.07 0.019 43. LP ( 1)Mo 1 256. RY (44) S 2 0.03 421.96 0.133 43. LP ( 1)Mo 1 259. RY (47) S 2 0.03 14.32 0.024 43. LP ( 1)Mo 1 269. RY (57) S 2 0.05 6.11 0.022 43. LP ( 1)Mo 1 274. RY ( 1) S 3 2.26 1.11 0.063 43. LP ( 1)Mo 1 277. RY ( 4) S 3 0.04 3.04 0.014 43. LP ( 1)Mo 1 278. RY ( 5) S 3 0.08 0.98 0.011 43. LP ( 1)Mo 1 279. RY ( 6) S 3 0.03 2.12 0.009 43. LP ( 1)Mo 1 281. RY ( 8) S 3 0.07 1.87 0.014 43. LP ( 1)Mo 1 282. RY ( 9) S 3 0.38 2.28 0.037 43. LP ( 1)Mo 1 288. RY (15) S 3 0.17 3.13 0.029 43. LP ( 1)Mo 1 289. RY (16) S 3 0.05 1.98 0.013 43. LP ( 1)Mo 1 291. RY (18) S 3 0.03 3.21 0.012 43. LP ( 1)Mo 1 293. RY (20) S 3 0.03 2.94 0.012 43. LP ( 1)Mo 1 315. RY (42) S 3 0.03 4.18 0.015 43. LP ( 1)Mo 1 317. RY (44) S 3 0.03 417.87 0.136 43. LP ( 1)Mo 1 323. RY (50) S 3 0.04 13.52 0.030 43. LP ( 1)Mo 1 329. RY (56) S 3 0.05 10.53 0.030 43. LP ( 1)Mo 1 335. RY ( 1) S 4 0.05 0.88 0.009 43. LP ( 1)Mo 1 396. RY ( 1) S 5 0.05 0.88 0.009 43. LP ( 1)Mo 1 1744. RY ( 3) S 40 0.04 0.86 0.008 56. LP ( 1) O 8 214. RY ( 2) S 2 0.03 1.70 0.009 56. LP ( 1) O 8 215. RY ( 3) S 2 0.13 2.83 0.024 56. LP ( 1) O 8 216. RY ( 4) S 2 0.14 3.86 0.029 56. LP ( 1) O 8 217. RY ( 5) S 2 0.04 1.49 0.009 56. LP ( 1) O 8 218. RY ( 6) S 2 0.09 2.51 0.019 56. LP ( 1) O 8 248. RY (36) S 2 0.03 5.56 0.015 56. LP ( 1) O 8 251. RY (39) S 2 0.03 4.20 0.014 56. LP ( 1) O 8 275. RY ( 2) S 3 0.04 1.69 0.010 56. LP ( 1) O 8 276. RY ( 3) S 3 0.14 3.01 0.026 56. LP ( 1) O 8 277. RY ( 4) S 3 0.12 3.51 0.025 56. LP ( 1) O 8 278. RY ( 5) S 3 0.04 1.45 0.010 56. LP ( 1) O 8 279. RY ( 6) S 3 0.08 2.59 0.018 56. LP ( 1) O 8 305. RY (32) S 3 0.04 5.22 0.018 56. LP ( 1) O 8 306. RY (33) S 3 0.03 6.12 0.018 56. LP ( 1) O 8 313. RY (40) S 3 0.05 4.76 0.019 60. BD ( 1)Mo 1- O 8 106. BD*( 1) S 3- S 5 0.03 0.40 0.004 60. BD ( 1)Mo 1- O 8 214. RY ( 2) S 2 0.03 1.41 0.008 60. BD ( 1)Mo 1- O 8 215. RY ( 3) S 2 0.12 2.54 0.022 60. BD ( 1)Mo 1- O 8 216. RY ( 4) S 2 0.07 3.58 0.021 60. BD ( 1)Mo 1- O 8 218. RY ( 6) S 2 0.09 2.23 0.018 60. BD ( 1)Mo 1- O 8 222. RY (10) S 2 0.09 2.45 0.019 60. BD ( 1)Mo 1- O 8 274. RY ( 1) S 3 0.13 1.29 0.016 60. BD ( 1)Mo 1- O 8 276. RY ( 3) S 3 0.15 2.72 0.026 60. BD ( 1)Mo 1- O 8 277. RY ( 4) S 3 0.48 3.22 0.050 60. BD ( 1)Mo 1- O 8 278. RY ( 5) S 3 0.17 1.16 0.018 60. BD ( 1)Mo 1- O 8 279. RY ( 6) S 3 0.06 2.31 0.015 60. BD ( 1)Mo 1- O 8 288. RY (15) S 3 0.05 3.32 0.016 61. BD ( 2)Mo 1- O 8 105. BD*( 1) S 2- S 4 0.04 0.45 0.006 61. BD ( 2)Mo 1- O 8 213. RY ( 1) S 2 0.21 1.30 0.021 61. BD ( 2)Mo 1- O 8 215. RY ( 3) S 2 0.61 2.59 0.050 61. BD ( 2)Mo 1- O 8 216. RY ( 4) S 2 1.43 3.62 0.091 61. BD ( 2)Mo 1- O 8 217. RY ( 5) S 2 0.17 1.25 0.019 61. BD ( 2)Mo 1- O 8 218. RY ( 6) S 2 0.35 2.27 0.036 61. BD ( 2)Mo 1- O 8 220. RY ( 8) S 2 0.08 2.15 0.017 61. BD ( 2)Mo 1- O 8 222. RY (10) S 2 0.07 2.49 0.017 61. BD ( 2)Mo 1- O 8 223. RY (11) S 2 0.06 2.34 0.014 61. BD ( 2)Mo 1- O 8 226. RY (14) S 2 0.05 2.96 0.015 61. BD ( 2)Mo 1- O 8 230. RY (18) S 2 0.03 3.49 0.014 61. BD ( 2)Mo 1- O 8 236. RY (24) S 2 0.03 6.28 0.018 61. BD ( 2)Mo 1- O 8 274. RY ( 1) S 3 0.17 1.33 0.019 61. BD ( 2)Mo 1- O 8 275. RY ( 2) S 3 0.03 1.45 0.009 61. BD ( 2)Mo 1- O 8 276. RY ( 3) S 3 0.71 2.76 0.056 61. BD ( 2)Mo 1- O 8 277. RY ( 4) S 3 1.02 3.26 0.073 61. BD ( 2)Mo 1- O 8 278. RY ( 5) S 3 0.06 1.21 0.010 61. BD ( 2)Mo 1- O 8 279. RY ( 6) S 3 0.39 2.35 0.038 61. BD ( 2)Mo 1- O 8 281. RY ( 8) S 3 0.03 2.10 0.011 61. BD ( 2)Mo 1- O 8 282. RY ( 9) S 3 0.03 2.50 0.010 61. BD ( 2)Mo 1- O 8 283. RY (10) S 3 0.20 2.47 0.028 61. BD ( 2)Mo 1- O 8 290. RY (17) S 3 0.04 3.30 0.014 61. BD ( 2)Mo 1- O 8 1747. RY ( 6) S 40 0.03 1.72 0.009 62. BD ( 3)Mo 1- O 8 105. BD*( 1) S 2- S 4 0.03 0.60 0.006 62. BD ( 3)Mo 1- O 8 106. BD*( 1) S 3- S 5 0.04 0.60 0.006 62. BD ( 3)Mo 1- O 8 213. RY ( 1) S 2 0.08 1.45 0.014 62. BD ( 3)Mo 1- O 8 214. RY ( 2) S 2 0.07 1.61 0.013 62. BD ( 3)Mo 1- O 8 215. RY ( 3) S 2 0.72 2.74 0.056 62. BD ( 3)Mo 1- O 8 216. RY ( 4) S 2 0.87 3.78 0.072 62. BD ( 3)Mo 1- O 8 218. RY ( 6) S 2 0.58 2.42 0.047 62. BD ( 3)Mo 1- O 8 220. RY ( 8) S 2 0.13 2.30 0.022 62. BD ( 3)Mo 1- O 8 222. RY (10) S 2 0.17 2.65 0.027 62. BD ( 3)Mo 1- O 8 225. RY (13) S 2 0.04 2.78 0.013 62. BD ( 3)Mo 1- O 8 253. RY (41) S 2 0.03 3.01 0.012 62. BD ( 3)Mo 1- O 8 274. RY ( 1) S 3 0.16 1.49 0.019 62. BD ( 3)Mo 1- O 8 275. RY ( 2) S 3 0.09 1.60 0.015 62. BD ( 3)Mo 1- O 8 276. RY ( 3) S 3 0.82 2.92 0.062 62. BD ( 3)Mo 1- O 8 277. RY ( 4) S 3 0.94 3.42 0.072 62. BD ( 3)Mo 1- O 8 279. RY ( 6) S 3 0.55 2.50 0.047 62. BD ( 3)Mo 1- O 8 281. RY ( 8) S 3 0.10 2.25 0.019 62. BD ( 3)Mo 1- O 8 283. RY (10) S 3 0.10 2.62 0.020 62. BD ( 3)Mo 1- O 8 284. RY (11) S 3 0.06 2.37 0.015 62. BD ( 3)Mo 1- O 8 294. RY (21) S 3 0.03 2.97 0.012 62. BD ( 3)Mo 1- O 8 313. RY (40) S 3 0.03 4.67 0.014 62. BD ( 3)Mo 1- O 8 1747. RY ( 6) S 40 0.05 1.87 0.012 from unit 1 to unit 3 43. LP ( 1)Mo 1 109. BD*( 1) N 6- C 10 0.08 0.41 0.007 43. LP ( 1)Mo 1 110. BD*( 1) N 6- C 27 0.73 0.39 0.021 43. LP ( 1)Mo 1 111. BD*( 1) N 6- C 36 0.15 0.41 0.010 43. LP ( 1)Mo 1 112. BD*( 1) N 7- C 16 0.34 0.42 0.015 43. LP ( 1)Mo 1 113. BD*( 1) N 7- C 24 0.24 0.40 0.012 43. LP ( 1)Mo 1 116. BD*( 1) N 9- C 20 0.07 0.42 0.007 43. LP ( 1)Mo 1 125. BD*( 1) C 16- H 19 0.06 0.47 0.007 43. LP ( 1)Mo 1 130. BD*( 1) C 24- H 26 0.29 0.46 0.014 43. LP ( 1)Mo 1 132. BD*( 1) C 27- H 28 0.03 0.46 0.005 43. LP ( 1)Mo 1 133. BD*( 1) C 27- H 29 0.06 0.46 0.007 43. LP ( 1)Mo 1 139. BD*( 1) C 36- H 37 0.06 0.47 0.007 43. LP ( 1)Mo 1 457. RY ( 1) N 6 0.15 1.92 0.021 43. LP ( 1)Mo 1 458. RY ( 2) N 6 0.07 2.22 0.016 43. LP ( 1)Mo 1 459. RY ( 3) N 6 0.34 2.95 0.040 43. LP ( 1)Mo 1 460. RY ( 4) N 6 0.03 3.85 0.014 43. LP ( 1)Mo 1 462. RY ( 6) N 6 0.03 3.72 0.013 43. LP ( 1)Mo 1 510. RY ( 2) N 7 0.23 2.15 0.028 43. LP ( 1)Mo 1 511. RY ( 3) N 7 0.17 2.81 0.028 43. LP ( 1)Mo 1 515. RY ( 7) N 7 0.03 3.65 0.013 43. LP ( 1)Mo 1 613. RY ( 1) N 9 0.04 1.86 0.011 43. LP ( 1)Mo 1 717. RY ( 1) H 11 0.05 1.38 0.010 43. LP ( 1)Mo 1 885. RY ( 1) C 16 0.20 1.32 0.021 43. LP ( 1)Mo 1 886. RY ( 2) C 16 0.03 2.21 0.011 43. LP ( 1)Mo 1 887. RY ( 3) C 16 0.05 2.67 0.014 43. LP ( 1)Mo 1 966. RY ( 1) H 18 0.08 1.63 0.014 43. LP ( 1)Mo 1 1163. RY ( 1) C 24 0.22 2.24 0.028 43. LP ( 1)Mo 1 1167. RY ( 5) C 24 0.04 3.24 0.015 43. LP ( 1)Mo 1 1172. RY (10) C 24 0.03 4.25 0.015 43. LP ( 1)Mo 1 1184. RY (22) C 24 0.03 7.56 0.019 43. LP ( 1)Mo 1 1214. RY (52) C 24 0.03 8.89 0.021 43. LP ( 1)Mo 1 1215. RY ( 1) H 25 0.28 1.76 0.028 43. LP ( 1)Mo 1 1220. RY ( 6) H 25 0.04 5.06 0.017 43. LP ( 1)Mo 1 1251. RY ( 8) H 26 0.06 4.93 0.022 43. LP ( 1)Mo 1 1283. RY (11) C 27 0.04 3.62 0.014 43. LP ( 1)Mo 1 1284. RY (12) C 27 0.04 3.84 0.016 43. LP ( 1)Mo 1 1297. RY (25) C 27 0.03 7.06 0.019 43. LP ( 1)Mo 1 1328. RY ( 4) H 28 0.03 2.45 0.011 43. LP ( 1)Mo 1 1330. RY ( 6) H 28 0.04 4.61 0.017 43. LP ( 1)Mo 1 1334. RY (10) H 28 0.04 6.77 0.020 43. LP ( 1)Mo 1 1359. RY ( 6) H 29 0.08 5.03 0.025 43. LP ( 1)Mo 1 1603. RY ( 1) C 36 0.13 1.52 0.018 43. LP ( 1)Mo 1 1604. RY ( 2) C 36 0.05 2.13 0.013 43. LP ( 1)Mo 1 1605. RY ( 3) C 36 0.03 2.60 0.012 43. LP ( 1)Mo 1 1684. RY ( 1) H 38 0.06 1.47 0.011 43. LP ( 1)Mo 1 1713. RY ( 1) H 39 0.09 1.29 0.014 56. LP ( 1) O 8 115. BD*( 1) N 9- C 13 0.04 0.87 0.008 56. LP ( 1) O 8 128. BD*( 1) C 20- H 23 0.05 0.95 0.009 56. LP ( 1) O 8 457. RY ( 1) N 6 0.04 2.39 0.012 56. LP ( 1) O 8 458. RY ( 2) N 6 0.03 2.69 0.012 56. LP ( 1) O 8 460. RY ( 4) N 6 0.05 4.31 0.019 56. LP ( 1) O 8 509. RY ( 1) N 7 0.06 2.43 0.015 56. LP ( 1) O 8 510. RY ( 2) N 7 0.06 2.61 0.015 56. LP ( 1) O 8 512. RY ( 4) N 7 0.05 4.36 0.018 56. LP ( 1) O 8 613. RY ( 1) N 9 0.22 2.33 0.028 56. LP ( 1) O 8 614. RY ( 2) N 9 0.07 3.00 0.018 56. LP ( 1) O 8 618. RY ( 6) N 9 0.03 4.29 0.014 56. LP ( 1) O 8 619. RY ( 7) N 9 0.03 4.40 0.014 56. LP ( 1) O 8 1603. RY ( 1) C 36 0.03 1.99 0.010 60. BD ( 1)Mo 1- O 8 109. BD*( 1) N 6- C 10 0.12 0.59 0.011 60. BD ( 1)Mo 1- O 8 139. BD*( 1) C 36- H 37 0.06 0.66 0.008 60. BD ( 1)Mo 1- O 8 457. RY ( 1) N 6 0.08 2.11 0.016 60. BD ( 1)Mo 1- O 8 458. RY ( 2) N 6 0.03 2.40 0.011 60. BD ( 1)Mo 1- O 8 459. RY ( 3) N 6 0.09 3.13 0.021 60. BD ( 1)Mo 1- O 8 463. RY ( 7) N 6 0.04 3.88 0.015 60. BD ( 1)Mo 1- O 8 509. RY ( 1) N 7 0.15 2.14 0.022 60. BD ( 1)Mo 1- O 8 510. RY ( 2) N 7 0.11 2.33 0.020 60. BD ( 1)Mo 1- O 8 517. RY ( 9) N 7 0.03 3.91 0.013 60. BD ( 1)Mo 1- O 8 615. RY ( 3) N 9 0.20 2.71 0.029 60. BD ( 1)Mo 1- O 8 620. RY ( 8) N 9 0.05 3.60 0.016 61. BD ( 2)Mo 1- O 8 114. BD*( 1) N 7- C 33 0.15 0.62 0.012 61. BD ( 2)Mo 1- O 8 124. BD*( 1) C 16- H 18 0.04 0.73 0.006 61. BD ( 2)Mo 1- O 8 129. BD*( 1) C 24- H 25 0.10 0.71 0.011 61. BD ( 2)Mo 1- O 8 130. BD*( 1) C 24- H 26 0.06 0.68 0.008 61. BD ( 2)Mo 1- O 8 457. RY ( 1) N 6 0.35 2.15 0.035 61. BD ( 2)Mo 1- O 8 458. RY ( 2) N 6 0.07 2.45 0.017 61. BD ( 2)Mo 1- O 8 459. RY ( 3) N 6 0.22 3.18 0.033 61. BD ( 2)Mo 1- O 8 465. RY ( 9) N 6 0.07 3.68 0.021 61. BD ( 2)Mo 1- O 8 509. RY ( 1) N 7 0.47 2.19 0.041 61. BD ( 2)Mo 1- O 8 511. RY ( 3) N 7 0.20 3.03 0.031 61. BD ( 2)Mo 1- O 8 515. RY ( 7) N 7 0.04 3.87 0.015 61. BD ( 2)Mo 1- O 8 516. RY ( 8) N 7 0.03 3.84 0.014 61. BD ( 2)Mo 1- O 8 518. RY (10) N 7 0.09 3.62 0.022 61. BD ( 2)Mo 1- O 8 520. RY (12) N 7 0.03 4.30 0.015 61. BD ( 2)Mo 1- O 8 613. RY ( 1) N 9 0.20 2.09 0.026 61. BD ( 2)Mo 1- O 8 614. RY ( 2) N 9 0.09 2.76 0.020 61. BD ( 2)Mo 1- O 8 618. RY ( 6) N 9 0.03 4.05 0.014 61. BD ( 2)Mo 1- O 8 620. RY ( 8) N 9 0.06 3.64 0.019 61. BD ( 2)Mo 1- O 8 621. RY ( 9) N 9 0.03 3.41 0.013 61. BD ( 2)Mo 1- O 8 885. RY ( 1) C 16 0.03 1.55 0.008 61. BD ( 2)Mo 1- O 8 966. RY ( 1) H 18 0.05 1.86 0.012 61. BD ( 2)Mo 1- O 8 1164. RY ( 2) C 24 0.03 2.36 0.010 61. BD ( 2)Mo 1- O 8 1215. RY ( 1) H 25 0.05 1.99 0.013 61. BD ( 2)Mo 1- O 8 1273. RY ( 1) C 27 0.06 2.96 0.017 61. BD ( 2)Mo 1- O 8 1493. RY ( 1) C 33 0.04 2.36 0.013 61. BD ( 2)Mo 1- O 8 1604. RY ( 2) C 36 0.04 2.35 0.012 61. BD ( 2)Mo 1- O 8 1713. RY ( 1) H 39 0.03 1.52 0.009 62. BD ( 3)Mo 1- O 8 109. BD*( 1) N 6- C 10 0.04 0.79 0.007 62. BD ( 3)Mo 1- O 8 114. BD*( 1) N 7- C 33 0.06 0.77 0.008 62. BD ( 3)Mo 1- O 8 124. BD*( 1) C 16- H 18 0.03 0.89 0.006 62. BD ( 3)Mo 1- O 8 129. BD*( 1) C 24- H 25 0.03 0.86 0.006 62. BD ( 3)Mo 1- O 8 130. BD*( 1) C 24- H 26 0.03 0.84 0.006 62. BD ( 3)Mo 1- O 8 140. BD*( 1) C 36- H 38 0.03 0.88 0.007 62. BD ( 3)Mo 1- O 8 457. RY ( 1) N 6 0.37 2.30 0.037 62. BD ( 3)Mo 1- O 8 458. RY ( 2) N 6 0.52 2.60 0.046 62. BD ( 3)Mo 1- O 8 459. RY ( 3) N 6 0.22 3.33 0.034 62. BD ( 3)Mo 1- O 8 460. RY ( 4) N 6 0.06 4.22 0.020 62. BD ( 3)Mo 1- O 8 464. RY ( 8) N 6 0.06 3.85 0.019 62. BD ( 3)Mo 1- O 8 509. RY ( 1) N 7 0.81 2.34 0.055 62. BD ( 3)Mo 1- O 8 510. RY ( 2) N 7 0.48 2.52 0.044 62. BD ( 3)Mo 1- O 8 512. RY ( 4) N 7 0.03 4.27 0.015 62. BD ( 3)Mo 1- O 8 516. RY ( 8) N 7 0.03 3.99 0.013 62. BD ( 3)Mo 1- O 8 517. RY ( 9) N 7 0.04 4.10 0.017 62. BD ( 3)Mo 1- O 8 519. RY (11) N 7 0.03 5.32 0.015 62. BD ( 3)Mo 1- O 8 613. RY ( 1) N 9 0.28 2.24 0.032 62. BD ( 3)Mo 1- O 8 614. RY ( 2) N 9 0.07 2.91 0.018 62. BD ( 3)Mo 1- O 8 620. RY ( 8) N 9 0.08 3.80 0.023 62. BD ( 3)Mo 1- O 8 621. RY ( 9) N 9 0.05 3.56 0.016 62. BD ( 3)Mo 1- O 8 622. RY (10) N 9 0.03 4.53 0.015 62. BD ( 3)Mo 1- O 8 721. RY ( 5) H 11 0.03 4.58 0.014 62. BD ( 3)Mo 1- O 8 754. RY ( 9) H 12 0.03 6.44 0.017 62. BD ( 3)Mo 1- O 8 782. RY ( 8) C 13 0.05 4.85 0.020 62. BD ( 3)Mo 1- O 8 885. RY ( 1) C 16 0.05 1.70 0.012 62. BD ( 3)Mo 1- O 8 886. RY ( 2) C 16 0.04 2.59 0.012 62. BD ( 3)Mo 1- O 8 887. RY ( 3) C 16 0.15 3.05 0.027 62. BD ( 3)Mo 1- O 8 889. RY ( 5) C 16 0.03 3.31 0.012 62. BD ( 3)Mo 1- O 8 892. RY ( 8) C 16 0.04 2.66 0.014 62. BD ( 3)Mo 1- O 8 944. RY ( 8) H 17 0.03 4.63 0.015 62. BD ( 3)Mo 1- O 8 1027. RY ( 4) C 20 0.03 2.69 0.011 62. BD ( 3)Mo 1- O 8 1107. RY ( 3) H 22 0.03 2.62 0.010 62. BD ( 3)Mo 1- O 8 1163. RY ( 1) C 24 0.06 2.62 0.016 62. BD ( 3)Mo 1- O 8 1164. RY ( 2) C 24 0.05 2.51 0.014 62. BD ( 3)Mo 1- O 8 1165. RY ( 3) C 24 0.03 2.99 0.011 62. BD ( 3)Mo 1- O 8 1273. RY ( 1) C 27 0.07 3.11 0.018 62. BD ( 3)Mo 1- O 8 1275. RY ( 3) C 27 0.08 2.76 0.019 62. BD ( 3)Mo 1- O 8 1604. RY ( 2) C 36 0.06 2.51 0.015 62. BD ( 3)Mo 1- O 8 1605. RY ( 3) C 36 0.03 2.97 0.011 62. BD ( 3)Mo 1- O 8 1713. RY ( 1) H 39 0.05 1.67 0.011 from unit 2 to unit 1 44. LP ( 1) S 2 100. LV ( 1)Mo 1 5.79 0.29 0.052 44. LP ( 1) S 2 101. LV ( 2)Mo 1 3.57 0.99 0.075 44. LP ( 1) S 2 102. BD*( 1)Mo 1- O 8 0.30 0.38 0.014 44. LP ( 1) S 2 103. BD*( 2)Mo 1- O 8 1.17 0.42 0.028 44. LP ( 1) S 2 104. BD*( 3)Mo 1- O 8 0.15 0.53 0.011 44. LP ( 1) S 2 142. RY ( 1)Mo 1 0.28 1.84 0.028 44. LP ( 1) S 2 143. RY ( 2)Mo 1 0.33 1.26 0.026 44. LP ( 1) S 2 144. RY ( 3)Mo 1 1.25 1.26 0.050 44. LP ( 1) S 2 151. RY (10)Mo 1 0.04 2.44 0.012 44. LP ( 1) S 2 182. RY (41)Mo 1 0.04 16.26 0.031 44. LP ( 1) S 2 186. RY (45)Mo 1 0.03 8.32 0.019 44. LP ( 1) S 2 187. RY (46)Mo 1 0.03 7.92 0.019 44. LP ( 1) S 2 191. RY (50)Mo 1 0.03 9.78 0.022 44. LP ( 1) S 2 192. RY (51)Mo 1 0.03 8.61 0.020 44. LP ( 1) S 2 209. RY (68)Mo 1 0.05 14.48 0.033 44. LP ( 1) S 2 210. RY (69)Mo 1 0.05 16.48 0.037 44. LP ( 1) S 2 562. RY ( 2) O 8 0.06 2.85 0.016 44. LP ( 1) S 2 563. RY ( 3) O 8 0.10 3.77 0.024 45. LP ( 2) S 2 100. LV ( 1)Mo 1 4.65 0.07 0.023 45. LP ( 2) S 2 102. BD*( 1)Mo 1- O 8 3.98 0.16 0.032 45. LP ( 2) S 2 103. BD*( 2)Mo 1- O 8 0.94 0.20 0.017 45. LP ( 2) S 2 104. BD*( 3)Mo 1- O 8 4.16 0.31 0.046 45. LP ( 2) S 2 143. RY ( 2)Mo 1 0.03 1.03 0.007 45. LP ( 2) S 2 144. RY ( 3)Mo 1 0.13 1.04 0.015 45. LP ( 2) S 2 145. RY ( 4)Mo 1 0.07 1.52 0.013 45. LP ( 2) S 2 146. RY ( 5)Mo 1 0.54 1.56 0.037 45. LP ( 2) S 2 148. RY ( 7)Mo 1 0.05 2.41 0.014 45. LP ( 2) S 2 150. RY ( 9)Mo 1 0.10 3.33 0.023 45. LP ( 2) S 2 151. RY (10)Mo 1 0.10 2.22 0.019 45. LP ( 2) S 2 154. RY (13)Mo 1 0.08 6.09 0.028 45. LP ( 2) S 2 164. RY (23)Mo 1 0.03 3.94 0.013 45. LP ( 2) S 2 165. RY (24)Mo 1 0.04 4.39 0.016 45. LP ( 2) S 2 166. RY (25)Mo 1 0.03 6.14 0.017 45. LP ( 2) S 2 176. RY (35)Mo 1 0.06 5.08 0.021 45. LP ( 2) S 2 182. RY (41)Mo 1 0.03 16.04 0.025 46. LP ( 3) S 2 100. LV ( 1)Mo 1 68.39 0.13 0.121 46. LP ( 3) S 2 101. LV ( 2)Mo 1 33.35 0.83 0.210 46. LP ( 3) S 2 102. BD*( 1)Mo 1- O 8 1.88 0.23 0.026 46. LP ( 3) S 2 103. BD*( 2)Mo 1- O 8 9.38 0.26 0.063 46. LP ( 3) S 2 104. BD*( 3)Mo 1- O 8 0.07 0.38 0.007 46. LP ( 3) S 2 142. RY ( 1)Mo 1 5.31 1.69 0.119 46. LP ( 3) S 2 143. RY ( 2)Mo 1 0.24 1.10 0.020 46. LP ( 3) S 2 144. RY ( 3)Mo 1 3.47 1.11 0.078 46. LP ( 3) S 2 145. RY ( 4)Mo 1 2.68 1.59 0.082 46. LP ( 3) S 2 146. RY ( 5)Mo 1 2.55 1.62 0.081 46. LP ( 3) S 2 147. RY ( 6)Mo 1 6.04 3.46 0.183 46. LP ( 3) S 2 148. RY ( 7)Mo 1 0.23 2.47 0.030 46. LP ( 3) S 2 149. RY ( 8)Mo 1 3.45 4.09 0.150 46. LP ( 3) S 2 150. RY ( 9)Mo 1 2.29 3.40 0.111 46. LP ( 3) S 2 151. RY (10)Mo 1 1.12 2.29 0.064 46. LP ( 3) S 2 152. RY (11)Mo 1 0.07 2.59 0.017 46. LP ( 3) S 2 153. RY (12)Mo 1 0.03 2.37 0.011 46. LP ( 3) S 2 154. RY (13)Mo 1 5.45 6.15 0.231 46. LP ( 3) S 2 155. RY (14)Mo 1 2.07 3.03 0.100 46. LP ( 3) S 2 156. RY (15)Mo 1 0.13 2.89 0.025 46. LP ( 3) S 2 157. RY (16)Mo 1 1.15 2.91 0.073 46. LP ( 3) S 2 159. RY (18)Mo 1 1.53 4.16 0.101 46. LP ( 3) S 2 160. RY (19)Mo 1 0.04 2.32 0.013 46. LP ( 3) S 2 161. RY (20)Mo 1 0.19 3.35 0.032 46. LP ( 3) S 2 163. RY (22)Mo 1 0.06 2.92 0.016 46. LP ( 3) S 2 164. RY (23)Mo 1 1.42 4.00 0.095 46. LP ( 3) S 2 165. RY (24)Mo 1 0.12 4.45 0.029 46. LP ( 3) S 2 166. RY (25)Mo 1 1.26 6.21 0.112 46. LP ( 3) S 2 167. RY (26)Mo 1 0.25 3.22 0.036 46. LP ( 3) S 2 168. RY (27)Mo 1 0.19 3.26 0.031 46. LP ( 3) S 2 169. RY (28)Mo 1 0.27 3.10 0.036 46. LP ( 3) S 2 173. RY (32)Mo 1 0.11 3.44 0.025 46. LP ( 3) S 2 174. RY (33)Mo 1 0.19 4.24 0.035 46. LP ( 3) S 2 175. RY (34)Mo 1 0.43 3.29 0.047 46. LP ( 3) S 2 176. RY (35)Mo 1 2.08 5.14 0.130 46. LP ( 3) S 2 177. RY (36)Mo 1 0.08 3.05 0.019 46. LP ( 3) S 2 178. RY (37)Mo 1 0.24 3.99 0.039 46. LP ( 3) S 2 179. RY (38)Mo 1 0.06 3.51 0.019 46. LP ( 3) S 2 180. RY (39)Mo 1 0.36 9.55 0.074 46. LP ( 3) S 2 181. RY (40)Mo 1 0.48 7.23 0.074 46. LP ( 3) S 2 182. RY (41)Mo 1 0.46 16.11 0.109 46. LP ( 3) S 2 184. RY (43)Mo 1 0.32 4.82 0.049 46. LP ( 3) S 2 185. RY (44)Mo 1 0.05 7.02 0.023 46. LP ( 3) S 2 186. RY (45)Mo 1 0.48 8.17 0.079 46. LP ( 3) S 2 187. RY (46)Mo 1 0.31 7.77 0.062 46. LP ( 3) S 2 188. RY (47)Mo 1 0.17 6.92 0.043 46. LP ( 3) S 2 189. RY (48)Mo 1 0.18 5.41 0.039 46. LP ( 3) S 2 190. RY (49)Mo 1 0.08 5.18 0.026 46. LP ( 3) S 2 191. RY (50)Mo 1 0.26 9.62 0.063 46. LP ( 3) S 2 192. RY (51)Mo 1 0.06 8.46 0.028 46. LP ( 3) S 2 194. RY (53)Mo 1 0.03 4.79 0.015 46. LP ( 3) S 2 195. RY (54)Mo 1 0.38 4.34 0.051 46. LP ( 3) S 2 196. RY (55)Mo 1 0.07 5.59 0.024 46. LP ( 3) S 2 197. RY (56)Mo 1 0.06 4.81 0.022 46. LP ( 3) S 2 198. RY (57)Mo 1 0.20 3.79 0.034 46. LP ( 3) S 2 204. RY (63)Mo 1 1.45 4.59 0.103 46. LP ( 3) S 2 205. RY (64)Mo 1 0.19 3.71 0.034 46. LP ( 3) S 2 207. RY (66)Mo 1 0.03 4.04 0.013 46. LP ( 3) S 2 208. RY (67)Mo 1 0.03 4.82 0.016 46. LP ( 3) S 2 209. RY (68)Mo 1 0.33 14.32 0.087 46. LP ( 3) S 2 210. RY (69)Mo 1 0.36 16.32 0.097 46. LP ( 3) S 2 211. RY (70)Mo 1 0.19 6.15 0.043 46. LP ( 3) S 2 561. RY ( 1) O 8 0.07 1.27 0.012 46. LP ( 3) S 2 562. RY ( 2) O 8 1.90 2.69 0.090 46. LP ( 3) S 2 563. RY ( 3) O 8 3.11 3.61 0.134 46. LP ( 3) S 2 564. RY ( 4) O 8 0.18 2.12 0.024 46. LP ( 3) S 2 566. RY ( 6) O 8 0.03 2.49 0.011 46. LP ( 3) S 2 567. RY ( 7) O 8 0.29 2.43 0.033 46. LP ( 3) S 2 569. RY ( 9) O 8 0.05 3.28 0.016 46. LP ( 3) S 2 570. RY (10) O 8 0.03 3.41 0.012 47. LP ( 1) S 3 100. LV ( 1)Mo 1 5.78 0.29 0.052 47. LP ( 1) S 3 101. LV ( 2)Mo 1 3.58 0.99 0.075 47. LP ( 1) S 3 102. BD*( 1)Mo 1- O 8 1.34 0.38 0.029 47. LP ( 1) S 3 103. BD*( 2)Mo 1- O 8 0.09 0.42 0.008 47. LP ( 1) S 3 104. BD*( 3)Mo 1- O 8 0.19 0.53 0.013 47. LP ( 1) S 3 142. RY ( 1)Mo 1 0.28 1.84 0.029 47. LP ( 1) S 3 143. RY ( 2)Mo 1 1.45 1.25 0.054 47. LP ( 1) S 3 144. RY ( 3)Mo 1 0.08 1.26 0.012 47. LP ( 1) S 3 148. RY ( 7)Mo 1 0.04 2.63 0.013 47. LP ( 1) S 3 151. RY (10)Mo 1 0.04 2.44 0.013 47. LP ( 1) S 3 182. RY (41)Mo 1 0.04 16.26 0.032 47. LP ( 1) S 3 192. RY (51)Mo 1 0.05 8.61 0.027 47. LP ( 1) S 3 209. RY (68)Mo 1 0.05 14.47 0.033 47. LP ( 1) S 3 210. RY (69)Mo 1 0.05 16.48 0.037 47. LP ( 1) S 3 562. RY ( 2) O 8 0.05 2.85 0.015 47. LP ( 1) S 3 563. RY ( 3) O 8 0.09 3.77 0.024 48. LP ( 2) S 3 100. LV ( 1)Mo 1 4.44 0.07 0.022 48. LP ( 2) S 3 102. BD*( 1)Mo 1- O 8 5.06 0.16 0.036 48. LP ( 2) S 3 103. BD*( 2)Mo 1- O 8 0.61 0.20 0.014 48. LP ( 2) S 3 104. BD*( 3)Mo 1- O 8 3.78 0.31 0.043 48. LP ( 2) S 3 143. RY ( 2)Mo 1 0.12 1.03 0.014 48. LP ( 2) S 3 145. RY ( 4)Mo 1 0.50 1.52 0.035 48. LP ( 2) S 3 146. RY ( 5)Mo 1 0.13 1.56 0.018 48. LP ( 2) S 3 148. RY ( 7)Mo 1 0.04 2.41 0.013 48. LP ( 2) S 3 149. RY ( 8)Mo 1 0.04 4.02 0.017 48. LP ( 2) S 3 150. RY ( 9)Mo 1 0.09 3.33 0.022 48. LP ( 2) S 3 151. RY (10)Mo 1 0.08 2.22 0.017 48. LP ( 2) S 3 154. RY (13)Mo 1 0.07 6.09 0.026 48. LP ( 2) S 3 164. RY (23)Mo 1 0.03 3.94 0.013 48. LP ( 2) S 3 166. RY (25)Mo 1 0.03 6.14 0.017 48. LP ( 2) S 3 167. RY (26)Mo 1 0.05 3.15 0.015 48. LP ( 2) S 3 176. RY (35)Mo 1 0.04 5.08 0.017 48. LP ( 2) S 3 187. RY (46)Mo 1 0.03 7.70 0.018 49. LP ( 3) S 3 100. LV ( 1)Mo 1 68.11 0.13 0.121 49. LP ( 3) S 3 101. LV ( 2)Mo 1 33.01 0.83 0.209 49. LP ( 3) S 3 102. BD*( 1)Mo 1- O 8 11.10 0.23 0.063 49. LP ( 3) S 3 103. BD*( 2)Mo 1- O 8 0.89 0.26 0.019 49. LP ( 3) S 3 142. RY ( 1)Mo 1 5.37 1.69 0.120 49. LP ( 3) S 3 143. RY ( 2)Mo 1 2.75 1.10 0.069 49. LP ( 3) S 3 144. RY ( 3)Mo 1 0.58 1.11 0.032 49. LP ( 3) S 3 145. RY ( 4)Mo 1 4.03 1.59 0.101 49. LP ( 3) S 3 146. RY ( 5)Mo 1 0.14 1.62 0.019 49. LP ( 3) S 3 147. RY ( 6)Mo 1 5.89 3.46 0.180 49. LP ( 3) S 3 148. RY ( 7)Mo 1 1.90 2.47 0.087 49. LP ( 3) S 3 149. RY ( 8)Mo 1 2.61 4.09 0.130 49. LP ( 3) S 3 150. RY ( 9)Mo 1 2.65 3.40 0.120 49. LP ( 3) S 3 151. RY (10)Mo 1 1.10 2.29 0.063 49. LP ( 3) S 3 152. RY (11)Mo 1 0.52 2.59 0.046 49. LP ( 3) S 3 154. RY (13)Mo 1 5.15 6.15 0.225 49. LP ( 3) S 3 155. RY (14)Mo 1 0.32 3.03 0.039 49. LP ( 3) S 3 156. RY (15)Mo 1 1.46 2.89 0.082 49. LP ( 3) S 3 157. RY (16)Mo 1 0.48 2.91 0.047 49. LP ( 3) S 3 158. RY (17)Mo 1 1.03 2.84 0.068 49. LP ( 3) S 3 159. RY (18)Mo 1 1.28 4.16 0.092 49. LP ( 3) S 3 160. RY (19)Mo 1 0.49 2.32 0.043 49. LP ( 3) S 3 161. RY (20)Mo 1 0.11 3.35 0.024 49. LP ( 3) S 3 162. RY (21)Mo 1 0.53 3.45 0.054 49. LP ( 3) S 3 163. RY (22)Mo 1 0.29 2.92 0.037 49. LP ( 3) S 3 164. RY (23)Mo 1 1.34 4.00 0.092 49. LP ( 3) S 3 165. RY (24)Mo 1 0.14 4.45 0.032 49. LP ( 3) S 3 166. RY (25)Mo 1 1.10 6.21 0.104 49. LP ( 3) S 3 167. RY (26)Mo 1 0.33 3.22 0.041 49. LP ( 3) S 3 168. RY (27)Mo 1 0.14 3.27 0.027 49. LP ( 3) S 3 169. RY (28)Mo 1 0.07 3.10 0.019 49. LP ( 3) S 3 170. RY (29)Mo 1 0.19 3.17 0.031 49. LP ( 3) S 3 171. RY (30)Mo 1 0.05 4.74 0.020 49. LP ( 3) S 3 172. RY (31)Mo 1 0.35 3.49 0.044 49. LP ( 3) S 3 173. RY (32)Mo 1 0.82 3.44 0.067 49. LP ( 3) S 3 174. RY (33)Mo 1 0.04 4.24 0.016 49. LP ( 3) S 3 176. RY (35)Mo 1 1.39 5.14 0.107 49. LP ( 3) S 3 178. RY (37)Mo 1 0.34 3.99 0.047 49. LP ( 3) S 3 179. RY (38)Mo 1 0.03 3.51 0.014 49. LP ( 3) S 3 180. RY (39)Mo 1 0.43 9.55 0.080 49. LP ( 3) S 3 181. RY (40)Mo 1 0.34 7.23 0.063 49. LP ( 3) S 3 182. RY (41)Mo 1 0.42 16.11 0.104 49. LP ( 3) S 3 184. RY (43)Mo 1 0.32 4.82 0.050 49. LP ( 3) S 3 185. RY (44)Mo 1 0.21 7.02 0.049 49. LP ( 3) S 3 186. RY (45)Mo 1 0.40 8.17 0.072 49. LP ( 3) S 3 187. RY (46)Mo 1 0.04 7.77 0.023 49. LP ( 3) S 3 188. RY (47)Mo 1 0.24 6.92 0.051 49. LP ( 3) S 3 189. RY (48)Mo 1 0.05 5.41 0.021 49. LP ( 3) S 3 190. RY (49)Mo 1 0.21 5.18 0.041 49. LP ( 3) S 3 191. RY (50)Mo 1 0.31 9.62 0.069 49. LP ( 3) S 3 192. RY (51)Mo 1 0.03 8.46 0.020 49. LP ( 3) S 3 194. RY (53)Mo 1 0.08 4.79 0.025 49. LP ( 3) S 3 195. RY (54)Mo 1 0.26 4.34 0.043 49. LP ( 3) S 3 196. RY (55)Mo 1 0.20 5.59 0.042 49. LP ( 3) S 3 197. RY (56)Mo 1 0.15 4.81 0.034 49. LP ( 3) S 3 198. RY (57)Mo 1 0.23 3.79 0.037 49. LP ( 3) S 3 199. RY (58)Mo 1 0.11 4.07 0.026 49. LP ( 3) S 3 202. RY (61)Mo 1 0.06 3.69 0.019 49. LP ( 3) S 3 204. RY (63)Mo 1 0.77 4.59 0.075 49. LP ( 3) S 3 205. RY (64)Mo 1 0.17 3.71 0.032 49. LP ( 3) S 3 207. RY (66)Mo 1 0.49 4.04 0.056 49. LP ( 3) S 3 208. RY (67)Mo 1 0.08 4.82 0.025 49. LP ( 3) S 3 209. RY (68)Mo 1 0.32 14.32 0.086 49. LP ( 3) S 3 210. RY (69)Mo 1 0.32 16.32 0.091 49. LP ( 3) S 3 211. RY (70)Mo 1 0.26 6.15 0.050 49. LP ( 3) S 3 561. RY ( 1) O 8 0.39 1.27 0.028 49. LP ( 3) S 3 562. RY ( 2) O 8 1.68 2.69 0.085 49. LP ( 3) S 3 563. RY ( 3) O 8 2.97 3.61 0.131 49. LP ( 3) S 3 564. RY ( 4) O 8 0.20 2.12 0.026 49. LP ( 3) S 3 566. RY ( 6) O 8 0.05 2.49 0.014 49. LP ( 3) S 3 567. RY ( 7) O 8 0.28 2.43 0.033 49. LP ( 3) S 3 569. RY ( 9) O 8 0.04 3.28 0.015 49. LP ( 3) S 3 595. RY (35) O 8 0.03 5.80 0.016 50. LP ( 1) S 4 100. LV ( 1)Mo 1 0.19 0.36 0.010 50. LP ( 1) S 4 101. LV ( 2)Mo 1 0.21 1.06 0.019 50. LP ( 1) S 4 103. BD*( 2)Mo 1- O 8 0.10 0.49 0.009 50. LP ( 1) S 4 142. RY ( 1)Mo 1 0.05 1.91 0.012 50. LP ( 1) S 4 154. RY (13)Mo 1 0.04 6.38 0.020 51. LP ( 2) S 4 100. LV ( 1)Mo 1 0.07 0.09 0.003 51. LP ( 2) S 4 102. BD*( 1)Mo 1- O 8 0.05 0.19 0.004 51. LP ( 2) S 4 147. RY ( 6)Mo 1 0.03 3.42 0.012 51. LP ( 2) S 4 149. RY ( 8)Mo 1 0.04 4.05 0.016 52. LP ( 1) S 5 100. LV ( 1)Mo 1 0.19 0.36 0.010 52. LP ( 1) S 5 101. LV ( 2)Mo 1 0.21 1.06 0.019 52. LP ( 1) S 5 102. BD*( 1)Mo 1- O 8 0.07 0.45 0.007 52. LP ( 1) S 5 103. BD*( 2)Mo 1- O 8 0.03 0.49 0.005 52. LP ( 1) S 5 142. RY ( 1)Mo 1 0.05 1.91 0.013 52. LP ( 1) S 5 154. RY (13)Mo 1 0.04 6.38 0.021 53. LP ( 2) S 5 100. LV ( 1)Mo 1 0.07 0.09 0.003 53. LP ( 2) S 5 103. BD*( 2)Mo 1- O 8 0.03 0.22 0.004 53. LP ( 2) S 5 147. RY ( 6)Mo 1 0.03 3.42 0.012 53. LP ( 2) S 5 149. RY ( 8)Mo 1 0.04 4.05 0.016 58. LP ( 1) S 40 101. LV ( 2)Mo 1 0.11 1.07 0.014 58. LP ( 1) S 40 104. BD*( 3)Mo 1- O 8 0.06 0.61 0.008 58. LP ( 1) S 40 142. RY ( 1)Mo 1 0.04 1.92 0.010 59. LP ( 2) S 40 101. LV ( 2)Mo 1 0.12 0.79 0.012 59. LP ( 2) S 40 104. BD*( 3)Mo 1- O 8 0.05 0.34 0.005 59. LP ( 2) S 40 144. RY ( 3)Mo 1 0.08 1.07 0.012 63. BD ( 1) S 2- S 4 100. LV ( 1)Mo 1 1.37 0.33 0.027 63. BD ( 1) S 2- S 4 103. BD*( 2)Mo 1- O 8 0.80 0.46 0.024 63. BD ( 1) S 2- S 4 142. RY ( 1)Mo 1 0.14 1.89 0.021 63. BD ( 1) S 2- S 4 143. RY ( 2)Mo 1 0.60 1.30 0.035 63. BD ( 1) S 2- S 4 144. RY ( 3)Mo 1 0.05 1.31 0.010 63. BD ( 1) S 2- S 4 145. RY ( 4)Mo 1 0.31 1.78 0.030 63. BD ( 1) S 2- S 4 146. RY ( 5)Mo 1 0.05 1.82 0.012 63. BD ( 1) S 2- S 4 147. RY ( 6)Mo 1 0.08 3.66 0.021 63. BD ( 1) S 2- S 4 149. RY ( 8)Mo 1 0.40 4.29 0.052 63. BD ( 1) S 2- S 4 150. RY ( 9)Mo 1 0.06 3.60 0.019 63. BD ( 1) S 2- S 4 151. RY (10)Mo 1 0.05 2.49 0.014 63. BD ( 1) S 2- S 4 153. RY (12)Mo 1 0.04 2.57 0.013 63. BD ( 1) S 2- S 4 154. RY (13)Mo 1 0.41 6.35 0.064 63. BD ( 1) S 2- S 4 155. RY (14)Mo 1 0.12 3.22 0.025 63. BD ( 1) S 2- S 4 156. RY (15)Mo 1 0.11 3.09 0.024 63. BD ( 1) S 2- S 4 157. RY (16)Mo 1 0.29 3.11 0.038 63. BD ( 1) S 2- S 4 159. RY (18)Mo 1 0.14 4.36 0.031 63. BD ( 1) S 2- S 4 161. RY (20)Mo 1 0.04 3.55 0.015 63. BD ( 1) S 2- S 4 164. RY (23)Mo 1 0.04 4.20 0.017 63. BD ( 1) S 2- S 4 165. RY (24)Mo 1 0.03 4.65 0.014 63. BD ( 1) S 2- S 4 166. RY (25)Mo 1 0.12 6.41 0.035 63. BD ( 1) S 2- S 4 176. RY (35)Mo 1 0.12 5.34 0.031 63. BD ( 1) S 2- S 4 180. RY (39)Mo 1 0.08 9.75 0.036 63. BD ( 1) S 2- S 4 181. RY (40)Mo 1 0.07 7.43 0.029 63. BD ( 1) S 2- S 4 182. RY (41)Mo 1 0.09 16.31 0.048 63. BD ( 1) S 2- S 4 183. RY (42)Mo 1 0.04 5.67 0.019 63. BD ( 1) S 2- S 4 184. RY (43)Mo 1 0.04 5.02 0.018 63. BD ( 1) S 2- S 4 186. RY (45)Mo 1 0.03 8.37 0.020 63. BD ( 1) S 2- S 4 187. RY (46)Mo 1 0.03 7.97 0.019 63. BD ( 1) S 2- S 4 188. RY (47)Mo 1 0.03 7.12 0.019 63. BD ( 1) S 2- S 4 190. RY (49)Mo 1 0.03 5.38 0.017 63. BD ( 1) S 2- S 4 191. RY (50)Mo 1 0.04 9.82 0.025 63. BD ( 1) S 2- S 4 204. RY (63)Mo 1 0.07 4.79 0.024 63. BD ( 1) S 2- S 4 205. RY (64)Mo 1 0.09 3.91 0.024 63. BD ( 1) S 2- S 4 208. RY (67)Mo 1 0.05 5.01 0.020 63. BD ( 1) S 2- S 4 209. RY (68)Mo 1 0.06 14.52 0.038 63. BD ( 1) S 2- S 4 210. RY (69)Mo 1 0.07 16.52 0.043 63. BD ( 1) S 2- S 4 211. RY (70)Mo 1 0.04 6.35 0.020 63. BD ( 1) S 2- S 4 562. RY ( 2) O 8 0.17 2.89 0.028 63. BD ( 1) S 2- S 4 563. RY ( 3) O 8 0.07 3.81 0.020 64. BD ( 1) S 3- S 5 100. LV ( 1)Mo 1 1.41 0.33 0.027 64. BD ( 1) S 3- S 5 102. BD*( 1)Mo 1- O 8 0.40 0.42 0.017 64. BD ( 1) S 3- S 5 103. BD*( 2)Mo 1- O 8 0.36 0.46 0.016 64. BD ( 1) S 3- S 5 104. BD*( 3)Mo 1- O 8 0.04 0.58 0.006 64. BD ( 1) S 3- S 5 142. RY ( 1)Mo 1 0.13 1.88 0.020 64. BD ( 1) S 3- S 5 143. RY ( 2)Mo 1 0.04 1.30 0.009 64. BD ( 1) S 3- S 5 144. RY ( 3)Mo 1 0.46 1.31 0.031 64. BD ( 1) S 3- S 5 145. RY ( 4)Mo 1 0.28 1.78 0.028 64. BD ( 1) S 3- S 5 146. RY ( 5)Mo 1 0.05 1.82 0.012 64. BD ( 1) S 3- S 5 147. RY ( 6)Mo 1 0.05 3.66 0.018 64. BD ( 1) S 3- S 5 148. RY ( 7)Mo 1 0.16 2.67 0.026 64. BD ( 1) S 3- S 5 149. RY ( 8)Mo 1 0.30 4.28 0.045 64. BD ( 1) S 3- S 5 150. RY ( 9)Mo 1 0.07 3.59 0.019 64. BD ( 1) S 3- S 5 151. RY (10)Mo 1 0.05 2.49 0.015 64. BD ( 1) S 3- S 5 152. RY (11)Mo 1 0.19 2.79 0.029 64. BD ( 1) S 3- S 5 154. RY (13)Mo 1 0.35 6.35 0.059 64. BD ( 1) S 3- S 5 155. RY (14)Mo 1 0.10 3.22 0.023 64. BD ( 1) S 3- S 5 157. RY (16)Mo 1 0.07 3.11 0.019 64. BD ( 1) S 3- S 5 158. RY (17)Mo 1 0.24 3.04 0.034 64. BD ( 1) S 3- S 5 159. RY (18)Mo 1 0.11 4.35 0.027 64. BD ( 1) S 3- S 5 162. RY (21)Mo 1 0.06 3.65 0.019 64. BD ( 1) S 3- S 5 164. RY (23)Mo 1 0.05 4.20 0.018 64. BD ( 1) S 3- S 5 165. RY (24)Mo 1 0.03 4.65 0.016 64. BD ( 1) S 3- S 5 166. RY (25)Mo 1 0.11 6.41 0.033 64. BD ( 1) S 3- S 5 173. RY (32)Mo 1 0.03 3.64 0.013 64. BD ( 1) S 3- S 5 176. RY (35)Mo 1 0.11 5.34 0.030 64. BD ( 1) S 3- S 5 180. RY (39)Mo 1 0.04 9.75 0.026 64. BD ( 1) S 3- S 5 181. RY (40)Mo 1 0.06 7.43 0.027 64. BD ( 1) S 3- S 5 182. RY (41)Mo 1 0.10 16.30 0.052 64. BD ( 1) S 3- S 5 184. RY (43)Mo 1 0.05 5.02 0.021 64. BD ( 1) S 3- S 5 186. RY (45)Mo 1 0.04 8.37 0.022 64. BD ( 1) S 3- S 5 187. RY (46)Mo 1 0.05 7.97 0.026 64. BD ( 1) S 3- S 5 191. RY (50)Mo 1 0.05 9.82 0.029 64. BD ( 1) S 3- S 5 204. RY (63)Mo 1 0.06 4.79 0.022 64. BD ( 1) S 3- S 5 208. RY (67)Mo 1 0.03 5.01 0.016 64. BD ( 1) S 3- S 5 209. RY (68)Mo 1 0.06 14.52 0.037 64. BD ( 1) S 3- S 5 210. RY (69)Mo 1 0.07 16.52 0.042 64. BD ( 1) S 3- S 5 211. RY (70)Mo 1 0.04 6.35 0.019 64. BD ( 1) S 3- S 5 561. RY ( 1) O 8 0.11 1.46 0.016 64. BD ( 1) S 3- S 5 562. RY ( 2) O 8 0.09 2.89 0.021 64. BD ( 1) S 3- S 5 563. RY ( 3) O 8 0.05 3.81 0.017 65. BD ( 1) S 4- S 40 103. BD*( 2)Mo 1- O 8 0.07 0.49 0.007 65. BD ( 1) S 4- S 40 104. BD*( 3)Mo 1- O 8 0.04 0.61 0.006 65. BD ( 1) S 4- S 40 142. RY ( 1)Mo 1 0.05 1.92 0.012 65. BD ( 1) S 4- S 40 154. RY (13)Mo 1 0.03 6.38 0.016 65. BD ( 1) S 4- S 40 564. RY ( 4) O 8 0.04 2.35 0.012 66. BD ( 1) S 5- S 40 103. BD*( 2)Mo 1- O 8 0.05 0.49 0.006 66. BD ( 1) S 5- S 40 104. BD*( 3)Mo 1- O 8 0.04 0.61 0.006 66. BD ( 1) S 5- S 40 142. RY ( 1)Mo 1 0.05 1.92 0.012 66. BD ( 1) S 5- S 40 154. RY (13)Mo 1 0.03 6.38 0.017 66. BD ( 1) S 5- S 40 564. RY ( 4) O 8 0.04 2.35 0.012 within unit 2 44. LP ( 1) S 2 107. BD*( 1) S 4- S 40 0.66 0.49 0.023 45. LP ( 2) S 2 107. BD*( 1) S 4- S 40 1.14 0.27 0.022 45. LP ( 2) S 2 335. RY ( 1) S 4 0.35 0.93 0.023 45. LP ( 2) S 2 336. RY ( 2) S 4 1.17 0.79 0.038 46. LP ( 3) S 2 105. BD*( 1) S 2- S 4 1.98 0.34 0.033 46. LP ( 3) S 2 106. BD*( 1) S 3- S 5 0.46 0.34 0.016 46. LP ( 3) S 2 107. BD*( 1) S 4- S 40 0.62 0.34 0.018 46. LP ( 3) S 2 213. RY ( 1) S 2 0.53 1.19 0.032 46. LP ( 3) S 2 214. RY ( 2) S 2 1.34 1.34 0.054 46. LP ( 3) S 2 215. RY ( 3) S 2 3.96 2.47 0.125 46. LP ( 3) S 2 216. RY ( 4) S 2 2.07 3.51 0.108 46. LP ( 3) S 2 217. RY ( 5) S 2 0.72 1.13 0.036 46. LP ( 3) S 2 218. RY ( 6) S 2 3.58 2.16 0.111 46. LP ( 3) S 2 220. RY ( 8) S 2 0.81 2.04 0.051 46. LP ( 3) S 2 222. RY (10) S 2 1.43 2.38 0.074 46. LP ( 3) S 2 224. RY (12) S 2 0.28 2.12 0.031 46. LP ( 3) S 2 225. RY (13) S 2 1.06 2.51 0.065 46. LP ( 3) S 2 274. RY ( 1) S 3 0.33 1.22 0.025 46. LP ( 3) S 2 276. RY ( 3) S 3 1.97 2.65 0.091 46. LP ( 3) S 2 277. RY ( 4) S 3 3.36 3.15 0.130 46. LP ( 3) S 2 279. RY ( 6) S 3 2.08 2.24 0.086 46. LP ( 3) S 2 283. RY (10) S 3 0.80 2.35 0.055 46. LP ( 3) S 2 284. RY (11) S 3 0.26 2.10 0.030 46. LP ( 3) S 2 337. RY ( 3) S 4 0.40 0.97 0.025 47. LP ( 1) S 3 108. BD*( 1) S 5- S 40 0.72 0.49 0.024 47. LP ( 1) S 3 396. RY ( 1) S 5 0.25 1.15 0.022 48. LP ( 2) S 3 108. BD*( 1) S 5- S 40 0.96 0.27 0.020 48. LP ( 2) S 3 397. RY ( 2) S 5 1.27 0.79 0.040 49. LP ( 3) S 3 105. BD*( 1) S 2- S 4 0.45 0.34 0.016 49. LP ( 3) S 3 106. BD*( 1) S 3- S 5 2.23 0.34 0.035 49. LP ( 3) S 3 108. BD*( 1) S 5- S 40 0.68 0.34 0.019 49. LP ( 3) S 3 215. RY ( 3) S 2 1.62 2.47 0.080 49. LP ( 3) S 3 216. RY ( 4) S 2 3.41 3.51 0.138 49. LP ( 3) S 3 218. RY ( 6) S 2 2.04 2.16 0.084 49. LP ( 3) S 3 222. RY (10) S 2 0.73 2.38 0.053 49. LP ( 3) S 3 274. RY ( 1) S 3 0.77 1.22 0.039 49. LP ( 3) S 3 275. RY ( 2) S 3 1.45 1.34 0.056 49. LP ( 3) S 3 276. RY ( 3) S 3 4.18 2.65 0.133 49. LP ( 3) S 3 277. RY ( 4) S 3 1.71 3.15 0.093 49. LP ( 3) S 3 278. RY ( 5) S 3 0.70 1.10 0.035 49. LP ( 3) S 3 279. RY ( 6) S 3 3.32 2.24 0.109 49. LP ( 3) S 3 280. RY ( 7) S 3 0.35 1.94 0.033 49. LP ( 3) S 3 282. RY ( 9) S 3 0.92 2.39 0.059 49. LP ( 3) S 3 283. RY (10) S 3 1.85 2.35 0.083 49. LP ( 3) S 3 284. RY (11) S 3 0.30 2.10 0.031 49. LP ( 3) S 3 285. RY (12) S 3 0.64 2.28 0.048 49. LP ( 3) S 3 398. RY ( 3) S 5 0.37 0.97 0.024 51. LP ( 2) S 4 108. BD*( 1) S 5- S 40 3.08 0.30 0.038 51. LP ( 2) S 4 214. RY ( 2) S 2 0.86 1.30 0.042 51. LP ( 2) S 4 340. RY ( 6) S 4 0.26 1.36 0.024 51. LP ( 2) S 4 1742. RY ( 1) S 40 1.62 0.86 0.047 51. LP ( 2) S 4 1743. RY ( 2) S 40 0.32 0.90 0.021 53. LP ( 2) S 5 107. BD*( 1) S 4- S 40 3.11 0.30 0.038 53. LP ( 2) S 5 275. RY ( 2) S 3 0.81 1.30 0.041 53. LP ( 2) S 5 401. RY ( 6) S 5 0.26 1.34 0.024 53. LP ( 2) S 5 1742. RY ( 1) S 40 1.68 0.86 0.048 53. LP ( 2) S 5 1743. RY ( 2) S 40 0.28 0.90 0.020 59. LP ( 2) S 40 105. BD*( 1) S 2- S 4 3.00 0.30 0.038 59. LP ( 2) S 40 106. BD*( 1) S 3- S 5 3.04 0.30 0.038 59. LP ( 2) S 40 335. RY ( 1) S 4 1.83 0.96 0.053 59. LP ( 2) S 40 396. RY ( 1) S 5 1.84 0.96 0.053 59. LP ( 2) S 40 1746. RY ( 5) S 40 0.59 0.91 0.029 59. LP ( 2) S 40 1747. RY ( 6) S 40 0.26 1.57 0.026 63. BD ( 1) S 2- S 4 107. BD*( 1) S 4- S 40 0.32 0.54 0.016 63. BD ( 1) S 2- S 4 215. RY ( 3) S 2 0.54 2.67 0.048 63. BD ( 1) S 2- S 4 216. RY ( 4) S 2 0.28 3.71 0.041 63. BD ( 1) S 2- S 4 1744. RY ( 3) S 40 0.32 1.17 0.024 64. BD ( 1) S 3- S 5 108. BD*( 1) S 5- S 40 0.32 0.54 0.017 64. BD ( 1) S 3- S 5 276. RY ( 3) S 3 0.52 2.85 0.048 64. BD ( 1) S 3- S 5 1744. RY ( 3) S 40 0.34 1.17 0.025 65. BD ( 1) S 4- S 40 105. BD*( 1) S 2- S 4 0.32 0.57 0.017 65. BD ( 1) S 4- S 40 108. BD*( 1) S 5- S 40 0.32 0.57 0.017 65. BD ( 1) S 4- S 40 215. RY ( 3) S 2 0.46 2.70 0.045 65. BD ( 1) S 4- S 40 219. RY ( 7) S 2 0.28 2.23 0.032 65. BD ( 1) S 4- S 40 398. RY ( 3) S 5 0.32 1.20 0.025 65. BD ( 1) S 4- S 40 399. RY ( 4) S 5 0.47 1.27 0.031 66. BD ( 1) S 5- S 40 106. BD*( 1) S 3- S 5 0.33 0.57 0.017 66. BD ( 1) S 5- S 40 107. BD*( 1) S 4- S 40 0.32 0.57 0.017 66. BD ( 1) S 5- S 40 276. RY ( 3) S 3 0.46 2.88 0.046 66. BD ( 1) S 5- S 40 280. RY ( 7) S 3 0.32 2.17 0.033 66. BD ( 1) S 5- S 40 337. RY ( 3) S 4 0.32 1.20 0.025 66. BD ( 1) S 5- S 40 338. RY ( 4) S 4 0.49 1.27 0.032 from unit 2 to unit 3 44. LP ( 1) S 2 118. BD*( 1) C 10- H 11 0.20 0.76 0.015 44. LP ( 1) S 2 125. BD*( 1) C 16- H 19 0.04 0.74 0.007 44. LP ( 1) S 2 141. BD*( 1) C 36- H 39 0.17 0.78 0.014 44. LP ( 1) S 2 509. RY ( 1) N 7 0.03 2.23 0.011 44. LP ( 1) S 2 511. RY ( 3) N 7 0.03 3.08 0.012 44. LP ( 1) S 2 613. RY ( 1) N 9 0.03 2.14 0.010 45. LP ( 2) S 2 116. BD*( 1) N 9- C 20 0.05 0.47 0.006 45. LP ( 2) S 2 118. BD*( 1) C 10- H 11 0.30 0.54 0.016 45. LP ( 2) S 2 119. BD*( 1) C 10- H 12 0.05 0.51 0.006 45. LP ( 2) S 2 126. BD*( 1) C 20- H 21 0.19 0.56 0.013 45. LP ( 2) S 2 128. BD*( 1) C 20- H 23 0.14 0.53 0.011 45. LP ( 2) S 2 141. BD*( 1) C 36- H 39 0.06 0.56 0.007 46. LP ( 3) S 2 110. BD*( 1) N 6- C 27 0.13 0.50 0.010 46. LP ( 3) S 2 114. BD*( 1) N 7- C 33 0.09 0.51 0.008 46. LP ( 3) S 2 118. BD*( 1) C 10- H 11 0.04 0.60 0.006 46. LP ( 3) S 2 124. BD*( 1) C 16- H 18 0.10 0.62 0.010 46. LP ( 3) S 2 125. BD*( 1) C 16- H 19 0.13 0.59 0.011 46. LP ( 3) S 2 126. BD*( 1) C 20- H 21 0.03 0.62 0.005 46. LP ( 3) S 2 128. BD*( 1) C 20- H 23 0.04 0.60 0.006 46. LP ( 3) S 2 129. BD*( 1) C 24- H 25 0.03 0.60 0.006 46. LP ( 3) S 2 130. BD*( 1) C 24- H 26 0.03 0.57 0.005 46. LP ( 3) S 2 141. BD*( 1) C 36- H 39 0.04 0.62 0.006 46. LP ( 3) S 2 457. RY ( 1) N 6 1.70 2.04 0.074 46. LP ( 3) S 2 459. RY ( 3) N 6 0.67 3.06 0.057 46. LP ( 3) S 2 460. RY ( 4) N 6 0.18 3.96 0.033 46. LP ( 3) S 2 461. RY ( 5) N 6 0.09 3.86 0.023 46. LP ( 3) S 2 463. RY ( 7) N 6 0.12 3.81 0.027 46. LP ( 3) S 2 464. RY ( 8) N 6 0.35 3.58 0.045 46. LP ( 3) S 2 465. RY ( 9) N 6 0.57 3.56 0.057 46. LP ( 3) S 2 467. RY (11) N 6 0.04 4.19 0.017 46. LP ( 3) S 2 509. RY ( 1) N 7 2.09 2.07 0.083 46. LP ( 3) S 2 510. RY ( 2) N 7 0.03 2.26 0.010 46. LP ( 3) S 2 511. RY ( 3) N 7 1.32 2.92 0.078 46. LP ( 3) S 2 512. RY ( 4) N 7 0.08 4.01 0.022 46. LP ( 3) S 2 515. RY ( 7) N 7 0.07 3.76 0.020 46. LP ( 3) S 2 516. RY ( 8) N 7 0.09 3.73 0.023 46. LP ( 3) S 2 517. RY ( 9) N 7 0.21 3.84 0.036 46. LP ( 3) S 2 518. RY (10) N 7 0.23 3.51 0.036 46. LP ( 3) S 2 529. RY (21) N 7 0.03 6.01 0.017 46. LP ( 3) S 2 536. RY (28) N 7 0.03 12.32 0.023 46. LP ( 3) S 2 538. RY (30) N 7 0.05 12.77 0.031 46. LP ( 3) S 2 539. RY (31) N 7 0.03 7.33 0.019 46. LP ( 3) S 2 541. RY (33) N 7 0.03 7.17 0.018 46. LP ( 3) S 2 543. RY (35) N 7 0.03 5.42 0.017 46. LP ( 3) S 2 613. RY ( 1) N 9 1.17 1.98 0.061 46. LP ( 3) S 2 614. RY ( 2) N 9 0.06 2.64 0.016 46. LP ( 3) S 2 615. RY ( 3) N 9 0.03 2.64 0.011 46. LP ( 3) S 2 616. RY ( 4) N 9 0.03 3.76 0.013 46. LP ( 3) S 2 618. RY ( 6) N 9 0.09 3.93 0.024 46. LP ( 3) S 2 620. RY ( 8) N 9 0.38 3.53 0.046 46. LP ( 3) S 2 621. RY ( 9) N 9 0.31 3.30 0.041 46. LP ( 3) S 2 622. RY (10) N 9 0.05 4.26 0.018 46. LP ( 3) S 2 665. RY ( 1) C 10 0.04 1.84 0.010 46. LP ( 3) S 2 672. RY ( 8) C 10 0.05 2.70 0.014 46. LP ( 3) S 2 674. RY (10) C 10 0.08 3.09 0.020 46. LP ( 3) S 2 717. RY ( 1) H 11 0.11 1.49 0.016 46. LP ( 3) S 2 720. RY ( 4) H 11 0.05 2.37 0.013 46. LP ( 3) S 2 746. RY ( 1) H 12 0.06 1.05 0.010 46. LP ( 3) S 2 750. RY ( 5) H 12 0.10 2.79 0.021 46. LP ( 3) S 2 775. RY ( 1) C 13 0.06 2.23 0.015 46. LP ( 3) S 2 781. RY ( 7) C 13 0.03 3.18 0.013 46. LP ( 3) S 2 885. RY ( 1) C 16 0.10 1.44 0.015 46. LP ( 3) S 2 886. RY ( 2) C 16 0.03 2.32 0.011 46. LP ( 3) S 2 887. RY ( 3) C 16 0.06 2.78 0.016 46. LP ( 3) S 2 888. RY ( 4) C 16 0.04 2.84 0.014 46. LP ( 3) S 2 890. RY ( 6) C 16 0.18 2.08 0.024 46. LP ( 3) S 2 892. RY ( 8) C 16 0.08 2.39 0.017 46. LP ( 3) S 2 895. RY (11) C 16 0.06 2.76 0.016 46. LP ( 3) S 2 937. RY ( 1) H 17 0.03 1.36 0.008 46. LP ( 3) S 2 940. RY ( 4) H 17 0.05 2.18 0.013 46. LP ( 3) S 2 966. RY ( 1) H 18 0.24 1.74 0.026 46. LP ( 3) S 2 970. RY ( 5) H 18 0.11 2.21 0.019 46. LP ( 3) S 2 998. RY ( 4) H 19 0.05 1.73 0.012 46. LP ( 3) S 2 999. RY ( 5) H 19 0.06 3.20 0.017 46. LP ( 3) S 2 1028. RY ( 5) C 20 0.08 3.08 0.019 46. LP ( 3) S 2 1029. RY ( 6) C 20 0.07 2.02 0.016 46. LP ( 3) S 2 1031. RY ( 8) C 20 0.03 2.65 0.012 46. LP ( 3) S 2 1076. RY ( 1) H 21 0.05 1.29 0.010 46. LP ( 3) S 2 1105. RY ( 1) H 22 0.07 1.20 0.011 46. LP ( 3) S 2 1137. RY ( 4) H 23 0.04 1.78 0.010 46. LP ( 3) S 2 1138. RY ( 5) H 23 0.03 2.69 0.012 46. LP ( 3) S 2 1163. RY ( 1) C 24 0.09 2.36 0.018 46. LP ( 3) S 2 1164. RY ( 2) C 24 0.09 2.25 0.018 46. LP ( 3) S 2 1165. RY ( 3) C 24 0.04 2.73 0.013 46. LP ( 3) S 2 1166. RY ( 4) C 24 0.04 2.34 0.013 46. LP ( 3) S 2 1169. RY ( 7) C 24 0.11 3.17 0.024 46. LP ( 3) S 2 1170. RY ( 8) C 24 0.08 3.33 0.021 46. LP ( 3) S 2 1172. RY (10) C 24 0.03 4.36 0.015 46. LP ( 3) S 2 1215. RY ( 1) H 25 0.12 1.88 0.019 46. LP ( 3) S 2 1218. RY ( 4) H 25 0.11 1.80 0.017 46. LP ( 3) S 2 1248. RY ( 5) H 26 0.05 2.81 0.016 46. LP ( 3) S 2 1273. RY ( 1) C 27 0.20 2.85 0.030 46. LP ( 3) S 2 1275. RY ( 3) C 27 0.04 2.49 0.013 46. LP ( 3) S 2 1277. RY ( 5) C 27 0.03 3.35 0.013 46. LP ( 3) S 2 1279. RY ( 7) C 27 0.03 3.40 0.013 46. LP ( 3) S 2 1280. RY ( 8) C 27 0.06 4.66 0.021 46. LP ( 3) S 2 1283. RY (11) C 27 0.03 3.73 0.013 46. LP ( 3) S 2 1284. RY (12) C 27 0.04 3.96 0.015 46. LP ( 3) S 2 1290. RY (18) C 27 0.03 4.09 0.013 46. LP ( 3) S 2 1291. RY (19) C 27 0.04 4.83 0.019 46. LP ( 3) S 2 1386. RY ( 4) C 30 0.03 2.58 0.011 46. LP ( 3) S 2 1389. RY ( 7) C 30 0.10 3.07 0.022 46. LP ( 3) S 2 1390. RY ( 8) C 30 0.03 3.08 0.011 46. LP ( 3) S 2 1435. RY ( 1) H 31 0.04 1.56 0.010 46. LP ( 3) S 2 1468. RY ( 5) H 32 0.05 2.63 0.015 46. LP ( 3) S 2 1493. RY ( 1) C 33 0.18 2.25 0.025 46. LP ( 3) S 2 1499. RY ( 7) C 33 0.06 3.38 0.018 46. LP ( 3) S 2 1500. RY ( 8) C 33 0.06 4.24 0.021 46. LP ( 3) S 2 1504. RY (12) C 33 0.08 2.98 0.019 46. LP ( 3) S 2 1505. RY (13) C 33 0.04 3.87 0.016 46. LP ( 3) S 2 1606. RY ( 4) C 36 0.05 2.95 0.015 46. LP ( 3) S 2 1608. RY ( 6) C 36 0.14 2.17 0.022 46. LP ( 3) S 2 1611. RY ( 9) C 36 0.03 2.82 0.012 46. LP ( 3) S 2 1655. RY ( 1) H 37 0.04 1.33 0.009 46. LP ( 3) S 2 1658. RY ( 4) H 37 0.10 1.78 0.017 46. LP ( 3) S 2 1659. RY ( 5) H 37 0.05 3.16 0.016 46. LP ( 3) S 2 1684. RY ( 1) H 38 0.05 1.58 0.011 46. LP ( 3) S 2 1687. RY ( 4) H 38 0.04 1.75 0.011 46. LP ( 3) S 2 1713. RY ( 1) H 39 0.11 1.40 0.015 47. LP ( 1) S 3 110. BD*( 1) N 6- C 27 0.03 0.66 0.006 47. LP ( 1) S 3 123. BD*( 1) C 16- H 17 0.09 0.77 0.011 47. LP ( 1) S 3 125. BD*( 1) C 16- H 19 0.08 0.74 0.010 47. LP ( 1) S 3 134. BD*( 1) C 30- H 31 0.10 0.76 0.011 47. LP ( 1) S 3 139. BD*( 1) C 36- H 37 0.04 0.74 0.007 47. LP ( 1) S 3 457. RY ( 1) N 6 0.03 2.19 0.010 47. LP ( 1) S 3 459. RY ( 3) N 6 0.03 3.22 0.012 47. LP ( 1) S 3 613. RY ( 1) N 9 0.04 2.13 0.011 48. LP ( 2) S 3 127. BD*( 1) C 20- H 22 0.25 0.57 0.015 48. LP ( 2) S 3 134. BD*( 1) C 30- H 31 0.50 0.54 0.021 48. LP ( 2) S 3 135. BD*( 1) C 30- H 32 0.06 0.51 0.007 48. LP ( 2) S 3 139. BD*( 1) C 36- H 37 0.03 0.52 0.005 48. LP ( 2) S 3 457. RY ( 1) N 6 0.03 1.97 0.010 49. LP ( 3) S 3 109. BD*( 1) N 6- C 10 0.06 0.52 0.007 49. LP ( 3) S 3 115. BD*( 1) N 9- C 13 0.06 0.52 0.007 49. LP ( 3) S 3 123. BD*( 1) C 16- H 17 0.09 0.61 0.009 49. LP ( 3) S 3 130. BD*( 1) C 24- H 26 0.05 0.57 0.007 49. LP ( 3) S 3 139. BD*( 1) C 36- H 37 0.19 0.59 0.013 49. LP ( 3) S 3 140. BD*( 1) C 36- H 38 0.04 0.61 0.006 49. LP ( 3) S 3 457. RY ( 1) N 6 2.16 2.04 0.084 49. LP ( 3) S 3 458. RY ( 2) N 6 0.10 2.33 0.019 49. LP ( 3) S 3 459. RY ( 3) N 6 1.03 3.06 0.071 49. LP ( 3) S 3 460. RY ( 4) N 6 0.13 3.96 0.028 49. LP ( 3) S 3 461. RY ( 5) N 6 0.03 3.86 0.014 49. LP ( 3) S 3 462. RY ( 6) N 6 0.03 3.84 0.013 49. LP ( 3) S 3 463. RY ( 7) N 6 0.11 3.81 0.026 49. LP ( 3) S 3 464. RY ( 8) N 6 0.10 3.58 0.024 49. LP ( 3) S 3 465. RY ( 9) N 6 0.40 3.57 0.048 49. LP ( 3) S 3 467. RY (11) N 6 0.06 4.19 0.021 49. LP ( 3) S 3 484. RY (28) N 6 0.03 9.82 0.021 49. LP ( 3) S 3 486. RY (30) N 6 0.03 8.78 0.021 49. LP ( 3) S 3 487. RY (31) N 6 0.03 7.98 0.021 49. LP ( 3) S 3 490. RY (34) N 6 0.03 5.80 0.017 49. LP ( 3) S 3 509. RY ( 1) N 7 1.73 2.07 0.076 49. LP ( 3) S 3 510. RY ( 2) N 7 0.04 2.26 0.012 49. LP ( 3) S 3 511. RY ( 3) N 7 0.51 2.92 0.049 49. LP ( 3) S 3 512. RY ( 4) N 7 0.17 4.01 0.033 49. LP ( 3) S 3 515. RY ( 7) N 7 0.06 3.76 0.018 49. LP ( 3) S 3 516. RY ( 8) N 7 0.17 3.73 0.032 49. LP ( 3) S 3 517. RY ( 9) N 7 0.31 3.84 0.043 49. LP ( 3) S 3 518. RY (10) N 7 0.43 3.51 0.049 49. LP ( 3) S 3 613. RY ( 1) N 9 1.25 1.98 0.063 49. LP ( 3) S 3 614. RY ( 2) N 9 0.09 2.64 0.020 49. LP ( 3) S 3 615. RY ( 3) N 9 0.04 2.64 0.013 49. LP ( 3) S 3 616. RY ( 4) N 9 0.04 3.76 0.015 49. LP ( 3) S 3 618. RY ( 6) N 9 0.04 3.93 0.016 49. LP ( 3) S 3 620. RY ( 8) N 9 0.49 3.53 0.053 49. LP ( 3) S 3 621. RY ( 9) N 9 0.23 3.30 0.035 49. LP ( 3) S 3 622. RY (10) N 9 0.06 4.26 0.021 49. LP ( 3) S 3 665. RY ( 1) C 10 0.03 1.84 0.010 49. LP ( 3) S 3 666. RY ( 2) C 10 0.03 2.43 0.011 49. LP ( 3) S 3 667. RY ( 3) C 10 0.03 2.65 0.012 49. LP ( 3) S 3 668. RY ( 4) C 10 0.03 2.61 0.012 49. LP ( 3) S 3 671. RY ( 7) C 10 0.04 3.68 0.014 49. LP ( 3) S 3 672. RY ( 8) C 10 0.03 2.70 0.012 49. LP ( 3) S 3 673. RY ( 9) C 10 0.03 3.50 0.012 49. LP ( 3) S 3 674. RY (10) C 10 0.15 3.09 0.027 49. LP ( 3) S 3 676. RY (12) C 10 0.03 4.28 0.013 49. LP ( 3) S 3 677. RY (13) C 10 0.03 3.03 0.012 49. LP ( 3) S 3 717. RY ( 1) H 11 0.06 1.49 0.012 49. LP ( 3) S 3 720. RY ( 4) H 11 0.04 2.38 0.012 49. LP ( 3) S 3 746. RY ( 1) H 12 0.07 1.05 0.011 49. LP ( 3) S 3 750. RY ( 5) H 12 0.07 2.79 0.018 49. LP ( 3) S 3 775. RY ( 1) C 13 0.05 2.23 0.013 49. LP ( 3) S 3 779. RY ( 5) C 13 0.03 3.05 0.012 49. LP ( 3) S 3 781. RY ( 7) C 13 0.03 3.18 0.013 49. LP ( 3) S 3 785. RY (11) C 13 0.05 3.29 0.016 49. LP ( 3) S 3 811. RY (37) C 13 0.03 4.99 0.015 49. LP ( 3) S 3 887. RY ( 3) C 16 0.03 2.78 0.011 49. LP ( 3) S 3 888. RY ( 4) C 16 0.07 2.84 0.018 49. LP ( 3) S 3 889. RY ( 5) C 16 0.03 3.04 0.011 49. LP ( 3) S 3 890. RY ( 6) C 16 0.11 2.08 0.019 49. LP ( 3) S 3 892. RY ( 8) C 16 0.04 2.39 0.012 49. LP ( 3) S 3 900. RY (16) C 16 0.03 3.29 0.012 49. LP ( 3) S 3 937. RY ( 1) H 17 0.07 1.36 0.013 49. LP ( 3) S 3 940. RY ( 4) H 17 0.03 2.18 0.010 49. LP ( 3) S 3 995. RY ( 1) H 19 0.03 1.28 0.008 49. LP ( 3) S 3 998. RY ( 4) H 19 0.11 1.73 0.017 49. LP ( 3) S 3 999. RY ( 5) H 19 0.04 3.20 0.015 49. LP ( 3) S 3 1028. RY ( 5) C 20 0.05 3.08 0.016 49. LP ( 3) S 3 1029. RY ( 6) C 20 0.07 2.02 0.015 49. LP ( 3) S 3 1105. RY ( 1) H 22 0.12 1.20 0.015 49. LP ( 3) S 3 1137. RY ( 4) H 23 0.03 1.78 0.009 49. LP ( 3) S 3 1138. RY ( 5) H 23 0.04 2.69 0.014 49. LP ( 3) S 3 1163. RY ( 1) C 24 0.10 2.36 0.020 49. LP ( 3) S 3 1164. RY ( 2) C 24 0.04 2.25 0.012 49. LP ( 3) S 3 1165. RY ( 3) C 24 0.04 2.73 0.012 49. LP ( 3) S 3 1166. RY ( 4) C 24 0.06 2.34 0.015 49. LP ( 3) S 3 1169. RY ( 7) C 24 0.09 3.17 0.022 49. LP ( 3) S 3 1170. RY ( 8) C 24 0.06 3.33 0.018 49. LP ( 3) S 3 1175. RY (13) C 24 0.03 3.49 0.012 49. LP ( 3) S 3 1215. RY ( 1) H 25 0.07 1.88 0.015 49. LP ( 3) S 3 1218. RY ( 4) H 25 0.06 1.80 0.014 49. LP ( 3) S 3 1248. RY ( 5) H 26 0.07 2.81 0.018 49. LP ( 3) S 3 1273. RY ( 1) C 27 0.21 2.85 0.031 49. LP ( 3) S 3 1277. RY ( 5) C 27 0.05 3.35 0.016 49. LP ( 3) S 3 1279. RY ( 7) C 27 0.07 3.40 0.019 49. LP ( 3) S 3 1280. RY ( 8) C 27 0.06 4.66 0.020 49. LP ( 3) S 3 1288. RY (16) C 27 0.05 3.88 0.017 49. LP ( 3) S 3 1354. RY ( 1) H 29 0.03 1.12 0.007 49. LP ( 3) S 3 1389. RY ( 7) C 30 0.06 3.07 0.017 49. LP ( 3) S 3 1390. RY ( 8) C 30 0.03 3.08 0.012 49. LP ( 3) S 3 1435. RY ( 1) H 31 0.10 1.56 0.016 49. LP ( 3) S 3 1438. RY ( 4) H 31 0.03 2.35 0.010 49. LP ( 3) S 3 1468. RY ( 5) H 32 0.05 2.63 0.014 49. LP ( 3) S 3 1493. RY ( 1) C 33 0.16 2.25 0.024 49. LP ( 3) S 3 1500. RY ( 8) C 33 0.06 4.24 0.019 49. LP ( 3) S 3 1504. RY (12) C 33 0.06 2.98 0.017 49. LP ( 3) S 3 1603. RY ( 1) C 36 0.19 1.63 0.023 49. LP ( 3) S 3 1604. RY ( 2) C 36 0.12 2.24 0.021 49. LP ( 3) S 3 1605. RY ( 3) C 36 0.04 2.71 0.013 49. LP ( 3) S 3 1606. RY ( 4) C 36 0.07 2.95 0.018 49. LP ( 3) S 3 1608. RY ( 6) C 36 0.20 2.17 0.027 49. LP ( 3) S 3 1609. RY ( 7) C 36 0.03 2.83 0.011 49. LP ( 3) S 3 1611. RY ( 9) C 36 0.11 2.82 0.023 49. LP ( 3) S 3 1615. RY (13) C 36 0.06 3.61 0.018 49. LP ( 3) S 3 1658. RY ( 4) H 37 0.03 1.78 0.010 49. LP ( 3) S 3 1659. RY ( 5) H 37 0.06 3.16 0.017 49. LP ( 3) S 3 1684. RY ( 1) H 38 0.13 1.58 0.018 49. LP ( 3) S 3 1687. RY ( 4) H 38 0.13 1.75 0.019 49. LP ( 3) S 3 1713. RY ( 1) H 39 0.09 1.40 0.014 49. LP ( 3) S 3 1716. RY ( 4) H 39 0.03 3.08 0.013 51. LP ( 2) S 4 1105. RY ( 1) H 22 0.04 1.16 0.008 53. LP ( 2) S 5 127. BD*( 1) C 20- H 22 0.17 0.59 0.012 53. LP ( 2) S 5 1105. RY ( 1) H 22 0.06 1.16 0.011 63. BD ( 1) S 2- S 4 118. BD*( 1) C 10- H 11 0.03 0.80 0.006 63. BD ( 1) S 2- S 4 141. BD*( 1) C 36- H 39 0.05 0.82 0.008 63. BD ( 1) S 2- S 4 457. RY ( 1) N 6 0.04 2.24 0.012 63. BD ( 1) S 2- S 4 459. RY ( 3) N 6 0.08 3.26 0.021 63. BD ( 1) S 2- S 4 460. RY ( 4) N 6 0.04 4.16 0.016 63. BD ( 1) S 2- S 4 461. RY ( 5) N 6 0.05 4.06 0.018 63. BD ( 1) S 2- S 4 463. RY ( 7) N 6 0.03 4.01 0.014 63. BD ( 1) S 2- S 4 464. RY ( 8) N 6 0.10 3.78 0.024 63. BD ( 1) S 2- S 4 465. RY ( 9) N 6 0.03 3.76 0.013 63. BD ( 1) S 2- S 4 509. RY ( 1) N 7 0.33 2.27 0.035 63. BD ( 1) S 2- S 4 510. RY ( 2) N 7 0.08 2.46 0.018 63. BD ( 1) S 2- S 4 511. RY ( 3) N 7 0.15 3.12 0.027 63. BD ( 1) S 2- S 4 613. RY ( 1) N 9 0.05 2.18 0.013 63. BD ( 1) S 2- S 4 717. RY ( 1) H 11 0.06 1.69 0.013 63. BD ( 1) S 2- S 4 966. RY ( 1) H 18 0.04 1.94 0.011 63. BD ( 1) S 2- S 4 1163. RY ( 1) C 24 0.05 2.56 0.014 63. BD ( 1) S 2- S 4 1493. RY ( 1) C 33 0.04 2.45 0.013 63. BD ( 1) S 2- S 4 1603. RY ( 1) C 36 0.04 1.83 0.011 63. BD ( 1) S 2- S 4 1604. RY ( 2) C 36 0.05 2.44 0.014 63. BD ( 1) S 2- S 4 1713. RY ( 1) H 39 0.09 1.60 0.015 64. BD ( 1) S 3- S 5 457. RY ( 1) N 6 0.41 2.24 0.038 64. BD ( 1) S 3- S 5 458. RY ( 2) N 6 0.05 2.53 0.015 64. BD ( 1) S 3- S 5 459. RY ( 3) N 6 0.08 3.26 0.021 64. BD ( 1) S 3- S 5 465. RY ( 9) N 6 0.03 3.76 0.013 64. BD ( 1) S 3- S 5 509. RY ( 1) N 7 0.04 2.27 0.012 64. BD ( 1) S 3- S 5 512. RY ( 4) N 7 0.06 4.20 0.020 64. BD ( 1) S 3- S 5 515. RY ( 7) N 7 0.04 3.96 0.015 64. BD ( 1) S 3- S 5 517. RY ( 9) N 7 0.05 4.04 0.019 64. BD ( 1) S 3- S 5 518. RY (10) N 7 0.04 3.71 0.016 64. BD ( 1) S 3- S 5 613. RY ( 1) N 9 0.04 2.18 0.011 64. BD ( 1) S 3- S 5 937. RY ( 1) H 17 0.07 1.55 0.014 64. BD ( 1) S 3- S 5 966. RY ( 1) H 18 0.07 1.94 0.015 64. BD ( 1) S 3- S 5 1163. RY ( 1) C 24 0.03 2.55 0.011 64. BD ( 1) S 3- S 5 1273. RY ( 1) C 27 0.04 3.05 0.013 64. BD ( 1) S 3- S 5 1604. RY ( 2) C 36 0.03 2.44 0.010 from unit 3 to unit 1 54. LP ( 1) N 6 100. LV ( 1)Mo 1 24.30 0.21 0.091 54. LP ( 1) N 6 101. LV ( 2)Mo 1 4.84 0.91 0.084 54. LP ( 1) N 6 103. BD*( 2)Mo 1- O 8 0.31 0.34 0.013 54. LP ( 1) N 6 104. BD*( 3)Mo 1- O 8 2.70 0.46 0.044 54. LP ( 1) N 6 142. RY ( 1)Mo 1 0.41 1.77 0.034 54. LP ( 1) N 6 145. RY ( 4)Mo 1 0.11 1.67 0.017 54. LP ( 1) N 6 146. RY ( 5)Mo 1 0.16 1.70 0.021 54. LP ( 1) N 6 147. RY ( 6)Mo 1 0.16 3.54 0.030 54. LP ( 1) N 6 148. RY ( 7)Mo 1 0.09 2.55 0.019 54. LP ( 1) N 6 149. RY ( 8)Mo 1 0.47 4.17 0.056 54. LP ( 1) N 6 151. RY (10)Mo 1 0.04 2.37 0.012 54. LP ( 1) N 6 152. RY (11)Mo 1 0.07 2.67 0.017 54. LP ( 1) N 6 153. RY (12)Mo 1 0.13 2.45 0.022 54. LP ( 1) N 6 154. RY (13)Mo 1 0.30 6.23 0.055 54. LP ( 1) N 6 155. RY (14)Mo 1 0.05 3.10 0.015 54. LP ( 1) N 6 157. RY (16)Mo 1 0.12 2.99 0.024 54. LP ( 1) N 6 158. RY (17)Mo 1 0.03 2.92 0.012 54. LP ( 1) N 6 159. RY (18)Mo 1 0.06 4.24 0.021 54. LP ( 1) N 6 161. RY (20)Mo 1 0.03 3.43 0.013 54. LP ( 1) N 6 162. RY (21)Mo 1 0.09 3.53 0.023 54. LP ( 1) N 6 164. RY (23)Mo 1 0.12 4.08 0.027 54. LP ( 1) N 6 166. RY (25)Mo 1 0.11 6.29 0.033 54. LP ( 1) N 6 167. RY (26)Mo 1 0.03 3.30 0.013 54. LP ( 1) N 6 172. RY (31)Mo 1 0.08 3.57 0.022 54. LP ( 1) N 6 173. RY (32)Mo 1 0.04 3.52 0.016 54. LP ( 1) N 6 176. RY (35)Mo 1 0.07 5.22 0.024 54. LP ( 1) N 6 178. RY (37)Mo 1 0.04 4.07 0.017 54. LP ( 1) N 6 180. RY (39)Mo 1 0.05 9.63 0.027 54. LP ( 1) N 6 181. RY (40)Mo 1 0.03 7.31 0.020 54. LP ( 1) N 6 182. RY (41)Mo 1 0.06 16.19 0.040 54. LP ( 1) N 6 184. RY (43)Mo 1 0.03 4.90 0.015 54. LP ( 1) N 6 186. RY (45)Mo 1 0.09 8.25 0.034 54. LP ( 1) N 6 188. RY (47)Mo 1 0.03 7.00 0.020 54. LP ( 1) N 6 190. RY (49)Mo 1 0.05 5.26 0.020 54. LP ( 1) N 6 191. RY (50)Mo 1 0.06 9.70 0.030 54. LP ( 1) N 6 195. RY (54)Mo 1 0.04 4.42 0.016 54. LP ( 1) N 6 202. RY (61)Mo 1 0.03 3.77 0.013 54. LP ( 1) N 6 204. RY (63)Mo 1 0.08 4.67 0.024 54. LP ( 1) N 6 209. RY (68)Mo 1 0.05 14.40 0.035 54. LP ( 1) N 6 210. RY (69)Mo 1 0.06 16.40 0.039 54. LP ( 1) N 6 563. RY ( 3) O 8 0.10 3.69 0.024 55. LP ( 1) N 7 100. LV ( 1)Mo 1 24.17 0.21 0.090 55. LP ( 1) N 7 101. LV ( 2)Mo 1 4.62 0.91 0.082 55. LP ( 1) N 7 102. BD*( 1)Mo 1- O 8 0.25 0.30 0.011 55. LP ( 1) N 7 103. BD*( 2)Mo 1- O 8 0.09 0.34 0.007 55. LP ( 1) N 7 104. BD*( 3)Mo 1- O 8 2.72 0.46 0.044 55. LP ( 1) N 7 142. RY ( 1)Mo 1 0.34 1.76 0.031 55. LP ( 1) N 7 143. RY ( 2)Mo 1 0.03 1.18 0.008 55. LP ( 1) N 7 145. RY ( 4)Mo 1 0.16 1.66 0.021 55. LP ( 1) N 7 147. RY ( 6)Mo 1 0.18 3.54 0.032 55. LP ( 1) N 7 148. RY ( 7)Mo 1 0.36 2.55 0.038 55. LP ( 1) N 7 149. RY ( 8)Mo 1 0.28 4.17 0.043 55. LP ( 1) N 7 151. RY (10)Mo 1 0.10 2.37 0.019 55. LP ( 1) N 7 152. RY (11)Mo 1 0.04 2.67 0.013 55. LP ( 1) N 7 154. RY (13)Mo 1 0.28 6.23 0.053 55. LP ( 1) N 7 156. RY (15)Mo 1 0.04 2.97 0.013 55. LP ( 1) N 7 157. RY (16)Mo 1 0.09 2.99 0.021 55. LP ( 1) N 7 158. RY (17)Mo 1 0.05 2.92 0.015 55. LP ( 1) N 7 159. RY (18)Mo 1 0.07 4.23 0.022 55. LP ( 1) N 7 160. RY (19)Mo 1 0.06 2.40 0.015 55. LP ( 1) N 7 161. RY (20)Mo 1 0.06 3.43 0.018 55. LP ( 1) N 7 164. RY (23)Mo 1 0.08 4.08 0.023 55. LP ( 1) N 7 166. RY (25)Mo 1 0.11 6.29 0.033 55. LP ( 1) N 7 167. RY (26)Mo 1 0.05 3.30 0.016 55. LP ( 1) N 7 169. RY (28)Mo 1 0.05 3.18 0.016 55. LP ( 1) N 7 174. RY (33)Mo 1 0.06 4.32 0.020 55. LP ( 1) N 7 176. RY (35)Mo 1 0.09 5.22 0.027 55. LP ( 1) N 7 178. RY (37)Mo 1 0.04 4.07 0.015 55. LP ( 1) N 7 180. RY (39)Mo 1 0.04 9.63 0.024 55. LP ( 1) N 7 182. RY (41)Mo 1 0.07 16.18 0.044 55. LP ( 1) N 7 184. RY (43)Mo 1 0.03 4.90 0.015 55. LP ( 1) N 7 186. RY (45)Mo 1 0.06 8.25 0.027 55. LP ( 1) N 7 187. RY (46)Mo 1 0.04 7.85 0.023 55. LP ( 1) N 7 191. RY (50)Mo 1 0.07 9.70 0.032 55. LP ( 1) N 7 204. RY (63)Mo 1 0.11 4.67 0.028 55. LP ( 1) N 7 205. RY (64)Mo 1 0.03 3.79 0.013 55. LP ( 1) N 7 209. RY (68)Mo 1 0.05 14.40 0.035 55. LP ( 1) N 7 210. RY (69)Mo 1 0.05 16.40 0.035 55. LP ( 1) N 7 211. RY (70)Mo 1 0.04 6.23 0.019 55. LP ( 1) N 7 563. RY ( 3) O 8 0.07 3.69 0.020 55. LP ( 1) N 7 564. RY ( 4) O 8 0.03 2.19 0.009 57. LP ( 1) N 9 101. LV ( 2)Mo 1 2.90 0.90 0.065 57. LP ( 1) N 9 102. BD*( 1)Mo 1- O 8 3.31 0.29 0.039 57. LP ( 1) N 9 103. BD*( 2)Mo 1- O 8 13.33 0.33 0.084 57. LP ( 1) N 9 104. BD*( 3)Mo 1- O 8 3.98 0.45 0.053 57. LP ( 1) N 9 144. RY ( 3)Mo 1 0.03 1.18 0.007 57. LP ( 1) N 9 145. RY ( 4)Mo 1 0.04 1.65 0.011 57. LP ( 1) N 9 147. RY ( 6)Mo 1 0.21 3.53 0.034 57. LP ( 1) N 9 149. RY ( 8)Mo 1 0.10 4.16 0.025 57. LP ( 1) N 9 150. RY ( 9)Mo 1 0.59 3.46 0.057 57. LP ( 1) N 9 154. RY (13)Mo 1 0.13 6.22 0.036 57. LP ( 1) N 9 155. RY (14)Mo 1 0.11 3.09 0.023 57. LP ( 1) N 9 156. RY (15)Mo 1 0.08 2.96 0.019 57. LP ( 1) N 9 157. RY (16)Mo 1 0.07 2.98 0.018 57. LP ( 1) N 9 158. RY (17)Mo 1 0.03 2.91 0.011 57. LP ( 1) N 9 159. RY (18)Mo 1 0.04 4.22 0.017 57. LP ( 1) N 9 164. RY (23)Mo 1 0.09 4.07 0.024 57. LP ( 1) N 9 165. RY (24)Mo 1 0.12 4.52 0.030 57. LP ( 1) N 9 166. RY (25)Mo 1 0.11 6.28 0.034 57. LP ( 1) N 9 167. RY (26)Mo 1 0.03 3.29 0.013 57. LP ( 1) N 9 174. RY (33)Mo 1 0.03 4.31 0.013 57. LP ( 1) N 9 176. RY (35)Mo 1 0.10 5.21 0.029 57. LP ( 1) N 9 180. RY (39)Mo 1 0.04 9.62 0.024 57. LP ( 1) N 9 181. RY (40)Mo 1 0.03 7.30 0.018 57. LP ( 1) N 9 182. RY (41)Mo 1 0.07 16.17 0.041 57. LP ( 1) N 9 184. RY (43)Mo 1 0.03 4.89 0.016 57. LP ( 1) N 9 186. RY (45)Mo 1 0.04 8.24 0.023 57. LP ( 1) N 9 188. RY (47)Mo 1 0.03 6.99 0.017 57. LP ( 1) N 9 191. RY (50)Mo 1 0.06 9.69 0.030 57. LP ( 1) N 9 198. RY (57)Mo 1 0.09 3.86 0.023 57. LP ( 1) N 9 203. RY (62)Mo 1 0.04 3.47 0.014 57. LP ( 1) N 9 204. RY (63)Mo 1 0.11 4.66 0.029 57. LP ( 1) N 9 205. RY (64)Mo 1 0.04 3.78 0.016 57. LP ( 1) N 9 207. RY (66)Mo 1 0.07 4.11 0.021 57. LP ( 1) N 9 209. RY (68)Mo 1 0.05 14.39 0.032 57. LP ( 1) N 9 210. RY (69)Mo 1 0.05 16.39 0.035 57. LP ( 1) N 9 211. RY (70)Mo 1 0.03 6.22 0.016 57. LP ( 1) N 9 564. RY ( 4) O 8 0.12 2.19 0.020 57. LP ( 1) N 9 586. RY (26) O 8 0.03 12.17 0.026 57. LP ( 1) N 9 605. RY (45) O 8 0.03 14.82 0.025 67. BD ( 1) N 6- C 10 100. LV ( 1)Mo 1 2.63 0.51 0.046 67. BD ( 1) N 6- C 10 101. LV ( 2)Mo 1 0.48 1.21 0.030 67. BD ( 1) N 6- C 10 102. BD*( 1)Mo 1- O 8 0.37 0.60 0.019 67. BD ( 1) N 6- C 10 104. BD*( 3)Mo 1- O 8 0.52 0.75 0.025 67. BD ( 1) N 6- C 10 144. RY ( 3)Mo 1 0.13 1.48 0.017 67. BD ( 1) N 6- C 10 146. RY ( 5)Mo 1 0.08 2.00 0.016 67. BD ( 1) N 6- C 10 148. RY ( 7)Mo 1 0.15 2.85 0.027 67. BD ( 1) N 6- C 10 151. RY (10)Mo 1 0.06 2.66 0.016 67. BD ( 1) N 6- C 10 152. RY (11)Mo 1 0.06 2.97 0.017 67. BD ( 1) N 6- C 10 159. RY (18)Mo 1 0.08 4.53 0.024 67. BD ( 1) N 6- C 10 162. RY (21)Mo 1 0.03 3.83 0.012 67. BD ( 1) N 6- C 10 561. RY ( 1) O 8 0.03 1.64 0.009 67. BD ( 1) N 6- C 10 563. RY ( 3) O 8 0.04 3.99 0.015 68. BD ( 1) N 6- C 27 100. LV ( 1)Mo 1 1.64 0.50 0.036 68. BD ( 1) N 6- C 27 101. LV ( 2)Mo 1 0.50 1.20 0.031 68. BD ( 1) N 6- C 27 102. BD*( 1)Mo 1- O 8 0.04 0.59 0.006 68. BD ( 1) N 6- C 27 103. BD*( 2)Mo 1- O 8 0.06 0.63 0.008 68. BD ( 1) N 6- C 27 104. BD*( 3)Mo 1- O 8 0.40 0.75 0.022 68. BD ( 1) N 6- C 27 142. RY ( 1)Mo 1 0.11 2.05 0.019 68. BD ( 1) N 6- C 27 146. RY ( 5)Mo 1 0.04 1.99 0.011 68. BD ( 1) N 6- C 27 149. RY ( 8)Mo 1 0.04 4.45 0.017 68. BD ( 1) N 6- C 27 151. RY (10)Mo 1 0.05 2.66 0.014 68. BD ( 1) N 6- C 27 155. RY (14)Mo 1 0.06 3.39 0.018 68. BD ( 1) N 6- C 27 156. RY (15)Mo 1 0.03 3.25 0.012 68. BD ( 1) N 6- C 27 159. RY (18)Mo 1 0.03 4.52 0.015 69. BD ( 1) N 6- C 36 100. LV ( 1)Mo 1 3.03 0.50 0.049 69. BD ( 1) N 6- C 36 101. LV ( 2)Mo 1 0.25 1.20 0.022 69. BD ( 1) N 6- C 36 102. BD*( 1)Mo 1- O 8 0.34 0.60 0.018 69. BD ( 1) N 6- C 36 103. BD*( 2)Mo 1- O 8 0.30 0.63 0.018 69. BD ( 1) N 6- C 36 104. BD*( 3)Mo 1- O 8 0.31 0.75 0.019 69. BD ( 1) N 6- C 36 143. RY ( 2)Mo 1 0.07 1.47 0.013 69. BD ( 1) N 6- C 36 144. RY ( 3)Mo 1 0.04 1.48 0.010 69. BD ( 1) N 6- C 36 148. RY ( 7)Mo 1 0.09 2.84 0.020 69. BD ( 1) N 6- C 36 154. RY (13)Mo 1 0.03 6.52 0.016 69. BD ( 1) N 6- C 36 155. RY (14)Mo 1 0.05 3.40 0.017 69. BD ( 1) N 6- C 36 156. RY (15)Mo 1 0.03 3.26 0.012 69. BD ( 1) N 6- C 36 157. RY (16)Mo 1 0.03 3.28 0.013 69. BD ( 1) N 6- C 36 158. RY (17)Mo 1 0.03 3.21 0.012 69. BD ( 1) N 6- C 36 162. RY (21)Mo 1 0.03 3.82 0.012 69. BD ( 1) N 6- C 36 566. RY ( 6) O 8 0.03 2.86 0.011 70. BD ( 1) N 7- C 16 100. LV ( 1)Mo 1 2.84 0.50 0.048 70. BD ( 1) N 7- C 16 101. LV ( 2)Mo 1 0.22 1.20 0.021 70. BD ( 1) N 7- C 16 103. BD*( 2)Mo 1- O 8 0.47 0.63 0.022 70. BD ( 1) N 7- C 16 104. BD*( 3)Mo 1- O 8 0.32 0.75 0.019 70. BD ( 1) N 7- C 16 144. RY ( 3)Mo 1 0.14 1.48 0.018 70. BD ( 1) N 7- C 16 146. RY ( 5)Mo 1 0.05 1.99 0.012 70. BD ( 1) N 7- C 16 148. RY ( 7)Mo 1 0.12 2.84 0.024 70. BD ( 1) N 7- C 16 154. RY (13)Mo 1 0.03 6.52 0.017 70. BD ( 1) N 7- C 16 155. RY (14)Mo 1 0.03 3.40 0.012 70. BD ( 1) N 7- C 16 156. RY (15)Mo 1 0.05 3.26 0.016 70. BD ( 1) N 7- C 16 157. RY (16)Mo 1 0.04 3.28 0.015 70. BD ( 1) N 7- C 16 159. RY (18)Mo 1 0.04 4.53 0.018 70. BD ( 1) N 7- C 16 164. RY (23)Mo 1 0.03 4.37 0.014 70. BD ( 1) N 7- C 16 166. RY (25)Mo 1 0.03 6.58 0.018 70. BD ( 1) N 7- C 16 562. RY ( 2) O 8 0.03 3.07 0.012 71. BD ( 1) N 7- C 24 100. LV ( 1)Mo 1 2.11 0.51 0.041 71. BD ( 1) N 7- C 24 101. LV ( 2)Mo 1 0.67 1.20 0.036 71. BD ( 1) N 7- C 24 103. BD*( 2)Mo 1- O 8 0.43 0.64 0.021 71. BD ( 1) N 7- C 24 104. BD*( 3)Mo 1- O 8 0.31 0.75 0.019 71. BD ( 1) N 7- C 24 142. RY ( 1)Mo 1 0.16 2.06 0.023 71. BD ( 1) N 7- C 24 146. RY ( 5)Mo 1 0.06 2.00 0.013 71. BD ( 1) N 7- C 24 148. RY ( 7)Mo 1 0.05 2.85 0.016 71. BD ( 1) N 7- C 24 149. RY ( 8)Mo 1 0.11 4.46 0.029 71. BD ( 1) N 7- C 24 152. RY (11)Mo 1 0.05 2.96 0.015 71. BD ( 1) N 7- C 24 156. RY (15)Mo 1 0.03 3.26 0.012 71. BD ( 1) N 7- C 24 159. RY (18)Mo 1 0.09 4.53 0.025 71. BD ( 1) N 7- C 24 164. RY (23)Mo 1 0.06 4.37 0.021 71. BD ( 1) N 7- C 24 167. RY (26)Mo 1 0.03 3.59 0.013 72. BD ( 1) N 7- C 33 100. LV ( 1)Mo 1 2.07 0.51 0.041 72. BD ( 1) N 7- C 33 101. LV ( 2)Mo 1 0.43 1.20 0.029 72. BD ( 1) N 7- C 33 102. BD*( 1)Mo 1- O 8 0.05 0.60 0.007 72. BD ( 1) N 7- C 33 103. BD*( 2)Mo 1- O 8 0.13 0.63 0.011 72. BD ( 1) N 7- C 33 104. BD*( 3)Mo 1- O 8 0.47 0.75 0.024 72. BD ( 1) N 7- C 33 142. RY ( 1)Mo 1 0.03 2.06 0.010 72. BD ( 1) N 7- C 33 143. RY ( 2)Mo 1 0.16 1.47 0.020 72. BD ( 1) N 7- C 33 146. RY ( 5)Mo 1 0.06 2.00 0.013 72. BD ( 1) N 7- C 33 151. RY (10)Mo 1 0.09 2.66 0.019 72. BD ( 1) N 7- C 33 152. RY (11)Mo 1 0.05 2.96 0.015 72. BD ( 1) N 7- C 33 155. RY (14)Mo 1 0.04 3.40 0.015 72. BD ( 1) N 7- C 33 156. RY (15)Mo 1 0.03 3.26 0.013 72. BD ( 1) N 7- C 33 162. RY (21)Mo 1 0.03 3.82 0.014 73. BD ( 1) N 9- C 13 100. LV ( 1)Mo 1 0.06 0.50 0.007 73. BD ( 1) N 9- C 13 101. LV ( 2)Mo 1 0.21 1.20 0.020 73. BD ( 1) N 9- C 13 102. BD*( 1)Mo 1- O 8 0.91 0.59 0.029 73. BD ( 1) N 9- C 13 103. BD*( 2)Mo 1- O 8 1.18 0.63 0.034 73. BD ( 1) N 9- C 13 104. BD*( 3)Mo 1- O 8 0.07 0.74 0.009 73. BD ( 1) N 9- C 13 142. RY ( 1)Mo 1 0.12 2.05 0.020 73. BD ( 1) N 9- C 13 144. RY ( 3)Mo 1 0.07 1.47 0.013 73. BD ( 1) N 9- C 13 145. RY ( 4)Mo 1 0.04 1.95 0.011 73. BD ( 1) N 9- C 13 148. RY ( 7)Mo 1 0.03 2.84 0.011 73. BD ( 1) N 9- C 13 151. RY (10)Mo 1 0.09 2.65 0.020 73. BD ( 1) N 9- C 13 155. RY (14)Mo 1 0.05 3.39 0.016 73. BD ( 1) N 9- C 13 563. RY ( 3) O 8 0.03 3.98 0.014 74. BD ( 1) N 9- C 20 101. LV ( 2)Mo 1 0.15 1.19 0.017 74. BD ( 1) N 9- C 20 102. BD*( 1)Mo 1- O 8 0.29 0.58 0.016 74. BD ( 1) N 9- C 20 103. BD*( 2)Mo 1- O 8 0.85 0.62 0.029 74. BD ( 1) N 9- C 20 104. BD*( 3)Mo 1- O 8 1.47 0.74 0.042 74. BD ( 1) N 9- C 20 144. RY ( 3)Mo 1 0.05 1.47 0.010 74. BD ( 1) N 9- C 20 145. RY ( 4)Mo 1 0.10 1.94 0.017 74. BD ( 1) N 9- C 20 149. RY ( 8)Mo 1 0.06 4.45 0.021 74. BD ( 1) N 9- C 20 151. RY (10)Mo 1 0.05 2.65 0.015 74. BD ( 1) N 9- C 20 155. RY (14)Mo 1 0.04 3.38 0.014 74. BD ( 1) N 9- C 20 156. RY (15)Mo 1 0.04 3.25 0.014 74. BD ( 1) N 9- C 20 166. RY (25)Mo 1 0.03 6.57 0.016 74. BD ( 1) N 9- C 20 562. RY ( 2) O 8 0.15 3.05 0.027 74. BD ( 1) N 9- C 20 563. RY ( 3) O 8 0.15 3.97 0.030 74. BD ( 1) N 9- C 20 564. RY ( 4) O 8 0.08 2.48 0.018 75. BD ( 1) N 9- C 30 100. LV ( 1)Mo 1 0.10 0.50 0.009 75. BD ( 1) N 9- C 30 101. LV ( 2)Mo 1 0.30 1.20 0.024 75. BD ( 1) N 9- C 30 103. BD*( 2)Mo 1- O 8 2.53 0.63 0.050 75. BD ( 1) N 9- C 30 104. BD*( 3)Mo 1- O 8 0.19 0.75 0.015 75. BD ( 1) N 9- C 30 142. RY ( 1)Mo 1 0.10 2.06 0.018 75. BD ( 1) N 9- C 30 144. RY ( 3)Mo 1 0.03 1.48 0.008 75. BD ( 1) N 9- C 30 145. RY ( 4)Mo 1 0.05 1.95 0.013 75. BD ( 1) N 9- C 30 148. RY ( 7)Mo 1 0.03 2.84 0.012 75. BD ( 1) N 9- C 30 150. RY ( 9)Mo 1 0.04 3.77 0.015 75. BD ( 1) N 9- C 30 151. RY (10)Mo 1 0.06 2.66 0.016 75. BD ( 1) N 9- C 30 152. RY (11)Mo 1 0.06 2.96 0.017 75. BD ( 1) N 9- C 30 158. RY (17)Mo 1 0.03 3.21 0.013 75. BD ( 1) N 9- C 30 561. RY ( 1) O 8 0.07 1.64 0.014 75. BD ( 1) N 9- C 30 563. RY ( 3) O 8 0.06 3.98 0.019 76. BD ( 1) C 10- H 11 100. LV ( 1)Mo 1 0.24 0.36 0.012 76. BD ( 1) C 10- H 11 101. LV ( 2)Mo 1 0.17 1.05 0.017 76. BD ( 1) C 10- H 11 102. BD*( 1)Mo 1- O 8 0.39 0.45 0.017 76. BD ( 1) C 10- H 11 146. RY ( 5)Mo 1 0.03 1.85 0.009 76. BD ( 1) C 10- H 11 148. RY ( 7)Mo 1 0.03 2.70 0.011 77. BD ( 1) C 10- H 12 100. LV ( 1)Mo 1 0.17 0.36 0.010 77. BD ( 1) C 10- H 12 104. BD*( 3)Mo 1- O 8 0.05 0.61 0.007 77. BD ( 1) C 10- H 12 142. RY ( 1)Mo 1 0.03 1.92 0.010 77. BD ( 1) C 10- H 12 145. RY ( 4)Mo 1 0.06 1.82 0.013 77. BD ( 1) C 10- H 12 147. RY ( 6)Mo 1 0.04 3.69 0.016 77. BD ( 1) C 10- H 12 149. RY ( 8)Mo 1 0.03 4.32 0.014 77. BD ( 1) C 10- H 12 154. RY (13)Mo 1 0.07 6.38 0.026 77. BD ( 1) C 10- H 12 155. RY (14)Mo 1 0.04 3.26 0.014 77. BD ( 1) C 10- H 12 159. RY (18)Mo 1 0.03 4.39 0.014 77. BD ( 1) C 10- H 12 164. RY (23)Mo 1 0.04 4.23 0.016 77. BD ( 1) C 10- H 12 176. RY (35)Mo 1 0.05 5.37 0.020 77. BD ( 1) C 10- H 12 182. RY (41)Mo 1 0.03 16.34 0.029 77. BD ( 1) C 10- H 12 204. RY (63)Mo 1 0.03 4.82 0.015 78. BD ( 1) C 10- C 13 100. LV ( 1)Mo 1 0.31 0.43 0.015 78. BD ( 1) C 10- C 13 101. LV ( 2)Mo 1 0.12 1.13 0.015 78. BD ( 1) C 10- C 13 102. BD*( 1)Mo 1- O 8 0.32 0.53 0.016 78. BD ( 1) C 10- C 13 103. BD*( 2)Mo 1- O 8 0.11 0.56 0.010 79. BD ( 1) C 13- H 14 102. BD*( 1)Mo 1- O 8 0.03 0.46 0.005 79. BD ( 1) C 13- H 14 103. BD*( 2)Mo 1- O 8 0.08 0.50 0.008 79. BD ( 1) C 13- H 14 145. RY ( 4)Mo 1 0.03 1.82 0.009 79. BD ( 1) C 13- H 14 154. RY (13)Mo 1 0.03 6.39 0.017 79. BD ( 1) C 13- H 14 563. RY ( 3) O 8 0.04 3.85 0.015 80. BD ( 1) C 13- H 15 103. BD*( 2)Mo 1- O 8 0.05 0.49 0.006 80. BD ( 1) C 13- H 15 142. RY ( 1)Mo 1 0.03 1.92 0.009 81. BD ( 1) C 16- H 17 100. LV ( 1)Mo 1 0.17 0.35 0.010 81. BD ( 1) C 16- H 17 101. LV ( 2)Mo 1 0.08 1.05 0.012 81. BD ( 1) C 16- H 17 103. BD*( 2)Mo 1- O 8 0.08 0.48 0.008 81. BD ( 1) C 16- H 17 104. BD*( 3)Mo 1- O 8 0.07 0.60 0.008 82. BD ( 1) C 16- H 18 100. LV ( 1)Mo 1 0.28 0.35 0.013 82. BD ( 1) C 16- H 18 101. LV ( 2)Mo 1 0.24 1.04 0.020 82. BD ( 1) C 16- H 18 102. BD*( 1)Mo 1- O 8 0.11 0.44 0.009 82. BD ( 1) C 16- H 18 103. BD*( 2)Mo 1- O 8 0.11 0.48 0.009 82. BD ( 1) C 16- H 18 148. RY ( 7)Mo 1 0.07 2.69 0.017 83. BD ( 1) C 16- H 19 100. LV ( 1)Mo 1 0.21 0.36 0.011 83. BD ( 1) C 16- H 19 104. BD*( 3)Mo 1- O 8 0.04 0.60 0.006 83. BD ( 1) C 16- H 19 144. RY ( 3)Mo 1 0.04 1.33 0.009 83. BD ( 1) C 16- H 19 145. RY ( 4)Mo 1 0.03 1.81 0.009 83. BD ( 1) C 16- H 19 147. RY ( 6)Mo 1 0.05 3.68 0.017 83. BD ( 1) C 16- H 19 149. RY ( 8)Mo 1 0.03 4.31 0.015 83. BD ( 1) C 16- H 19 154. RY (13)Mo 1 0.04 6.38 0.021 83. BD ( 1) C 16- H 19 166. RY (25)Mo 1 0.03 6.43 0.016 83. BD ( 1) C 16- H 19 176. RY (35)Mo 1 0.04 5.36 0.017 84. BD ( 1) C 20- H 21 101. LV ( 2)Mo 1 0.07 1.04 0.011 84. BD ( 1) C 20- H 21 102. BD*( 1)Mo 1- O 8 0.15 0.43 0.010 84. BD ( 1) C 20- H 21 104. BD*( 3)Mo 1- O 8 0.37 0.59 0.019 85. BD ( 1) C 20- H 22 101. LV ( 2)Mo 1 0.16 1.04 0.016 85. BD ( 1) C 20- H 22 103. BD*( 2)Mo 1- O 8 0.03 0.47 0.005 85. BD ( 1) C 20- H 22 104. BD*( 3)Mo 1- O 8 0.96 0.58 0.030 85. BD ( 1) C 20- H 22 143. RY ( 2)Mo 1 0.03 1.30 0.008 86. BD ( 1) C 20- H 23 103. BD*( 2)Mo 1- O 8 0.08 0.48 0.008 86. BD ( 1) C 20- H 23 142. RY ( 1)Mo 1 0.10 1.90 0.018 86. BD ( 1) C 20- H 23 147. RY ( 6)Mo 1 0.03 3.68 0.012 86. BD ( 1) C 20- H 23 154. RY (13)Mo 1 0.03 6.37 0.019 87. BD ( 1) C 24- H 25 100. LV ( 1)Mo 1 0.09 0.36 0.007 87. BD ( 1) C 24- H 25 101. LV ( 2)Mo 1 0.40 1.05 0.026 87. BD ( 1) C 24- H 25 103. BD*( 2)Mo 1- O 8 0.08 0.49 0.008 87. BD ( 1) C 24- H 25 104. BD*( 3)Mo 1- O 8 0.08 0.60 0.009 87. BD ( 1) C 24- H 25 145. RY ( 4)Mo 1 0.06 1.81 0.013 87. BD ( 1) C 24- H 25 148. RY ( 7)Mo 1 0.03 2.70 0.011 87. BD ( 1) C 24- H 25 149. RY ( 8)Mo 1 0.05 4.31 0.019 88. BD ( 1) C 24- H 26 100. LV ( 1)Mo 1 0.10 0.37 0.008 88. BD ( 1) C 24- H 26 103. BD*( 2)Mo 1- O 8 0.05 0.50 0.006 88. BD ( 1) C 24- H 26 104. BD*( 3)Mo 1- O 8 0.05 0.61 0.007 88. BD ( 1) C 24- H 26 147. RY ( 6)Mo 1 0.06 3.69 0.019 88. BD ( 1) C 24- H 26 149. RY ( 8)Mo 1 0.15 4.32 0.033 88. BD ( 1) C 24- H 26 150. RY ( 9)Mo 1 0.03 3.63 0.013 88. BD ( 1) C 24- H 26 154. RY (13)Mo 1 0.10 6.39 0.032 88. BD ( 1) C 24- H 26 155. RY (14)Mo 1 0.03 3.26 0.011 88. BD ( 1) C 24- H 26 157. RY (16)Mo 1 0.05 3.14 0.016 88. BD ( 1) C 24- H 26 159. RY (18)Mo 1 0.07 4.39 0.023 88. BD ( 1) C 24- H 26 164. RY (23)Mo 1 0.08 4.23 0.023 88. BD ( 1) C 24- H 26 166. RY (25)Mo 1 0.06 6.44 0.025 88. BD ( 1) C 24- H 26 176. RY (35)Mo 1 0.05 5.37 0.021 88. BD ( 1) C 24- H 26 180. RY (39)Mo 1 0.04 9.78 0.024 88. BD ( 1) C 24- H 26 181. RY (40)Mo 1 0.03 7.46 0.019 88. BD ( 1) C 24- H 26 182. RY (41)Mo 1 0.05 16.34 0.036 88. BD ( 1) C 24- H 26 186. RY (45)Mo 1 0.03 8.40 0.021 88. BD ( 1) C 24- H 26 191. RY (50)Mo 1 0.04 9.86 0.024 88. BD ( 1) C 24- H 26 209. RY (68)Mo 1 0.03 14.55 0.028 88. BD ( 1) C 24- H 26 210. RY (69)Mo 1 0.04 16.55 0.034 88. BD ( 1) C 24- H 26 563. RY ( 3) O 8 0.05 3.84 0.017 89. BD ( 1) C 24- C 27 101. LV ( 2)Mo 1 0.16 1.14 0.017 89. BD ( 1) C 24- C 27 102. BD*( 1)Mo 1- O 8 0.03 0.53 0.005 89. BD ( 1) C 24- C 27 103. BD*( 2)Mo 1- O 8 0.17 0.57 0.013 89. BD ( 1) C 24- C 27 104. BD*( 3)Mo 1- O 8 0.09 0.68 0.010 89. BD ( 1) C 24- C 27 149. RY ( 8)Mo 1 0.07 4.39 0.021 89. BD ( 1) C 24- C 27 157. RY (16)Mo 1 0.05 3.22 0.016 89. BD ( 1) C 24- C 27 165. RY (24)Mo 1 0.03 4.76 0.014 90. BD ( 1) C 27- H 28 100. LV ( 1)Mo 1 0.08 0.38 0.007 90. BD ( 1) C 27- H 28 104. BD*( 3)Mo 1- O 8 0.10 0.62 0.010 90. BD ( 1) C 27- H 28 144. RY ( 3)Mo 1 0.03 1.35 0.008 90. BD ( 1) C 27- H 28 154. RY (13)Mo 1 0.07 6.40 0.026 90. BD ( 1) C 27- H 28 176. RY (35)Mo 1 0.03 5.38 0.015 91. BD ( 1) C 27- H 29 100. LV ( 1)Mo 1 0.10 0.37 0.008 91. BD ( 1) C 27- H 29 103. BD*( 2)Mo 1- O 8 0.03 0.50 0.005 91. BD ( 1) C 27- H 29 104. BD*( 3)Mo 1- O 8 0.03 0.61 0.006 91. BD ( 1) C 27- H 29 147. RY ( 6)Mo 1 0.04 3.70 0.015 91. BD ( 1) C 27- H 29 149. RY ( 8)Mo 1 0.05 4.32 0.019 91. BD ( 1) C 27- H 29 154. RY (13)Mo 1 0.05 6.39 0.023 91. BD ( 1) C 27- H 29 157. RY (16)Mo 1 0.05 3.14 0.016 91. BD ( 1) C 27- H 29 164. RY (23)Mo 1 0.05 4.24 0.018 91. BD ( 1) C 27- H 29 165. RY (24)Mo 1 0.04 4.69 0.017 91. BD ( 1) C 27- H 29 180. RY (39)Mo 1 0.03 9.78 0.021 91. BD ( 1) C 27- H 29 182. RY (41)Mo 1 0.04 16.34 0.033 91. BD ( 1) C 27- H 29 210. RY (69)Mo 1 0.03 16.56 0.028 91. BD ( 1) C 27- H 29 563. RY ( 3) O 8 0.03 3.85 0.014 92. BD ( 1) C 30- H 31 100. LV ( 1)Mo 1 0.06 0.35 0.006 92. BD ( 1) C 30- H 31 101. LV ( 2)Mo 1 0.13 1.05 0.015 92. BD ( 1) C 30- H 31 102. BD*( 1)Mo 1- O 8 0.16 0.44 0.011 92. BD ( 1) C 30- H 31 103. BD*( 2)Mo 1- O 8 0.44 0.48 0.018 92. BD ( 1) C 30- H 31 104. BD*( 3)Mo 1- O 8 0.04 0.60 0.006 92. BD ( 1) C 30- H 31 146. RY ( 5)Mo 1 0.03 1.84 0.009 93. BD ( 1) C 30- H 32 103. BD*( 2)Mo 1- O 8 0.04 0.49 0.005 93. BD ( 1) C 30- H 32 142. RY ( 1)Mo 1 0.03 1.91 0.010 93. BD ( 1) C 30- H 32 145. RY ( 4)Mo 1 0.03 1.81 0.009 93. BD ( 1) C 30- H 32 147. RY ( 6)Mo 1 0.03 3.69 0.012 93. BD ( 1) C 30- H 32 154. RY (13)Mo 1 0.04 6.38 0.020 93. BD ( 1) C 30- H 32 157. RY (16)Mo 1 0.03 3.14 0.011 94. BD ( 1) C 30- C 33 100. LV ( 1)Mo 1 0.31 0.43 0.015 94. BD ( 1) C 30- C 33 101. LV ( 2)Mo 1 0.14 1.13 0.016 94. BD ( 1) C 30- C 33 103. BD*( 2)Mo 1- O 8 0.44 0.56 0.020 94. BD ( 1) C 30- C 33 157. RY (16)Mo 1 0.04 3.21 0.014 94. BD ( 1) C 30- C 33 168. RY (27)Mo 1 0.04 3.57 0.016 95. BD ( 1) C 33- H 34 100. LV ( 1)Mo 1 0.12 0.38 0.009 95. BD ( 1) C 33- H 34 104. BD*( 3)Mo 1- O 8 0.09 0.62 0.009 95. BD ( 1) C 33- H 34 146. RY ( 5)Mo 1 0.03 1.87 0.009 95. BD ( 1) C 33- H 34 147. RY ( 6)Mo 1 0.03 3.70 0.012 95. BD ( 1) C 33- H 34 149. RY ( 8)Mo 1 0.03 4.33 0.015 95. BD ( 1) C 33- H 34 154. RY (13)Mo 1 0.05 6.39 0.022 95. BD ( 1) C 33- H 34 176. RY (35)Mo 1 0.04 5.38 0.018 96. BD ( 1) C 33- H 35 100. LV ( 1)Mo 1 0.17 0.37 0.010 96. BD ( 1) C 33- H 35 104. BD*( 3)Mo 1- O 8 0.04 0.61 0.006 96. BD ( 1) C 33- H 35 145. RY ( 4)Mo 1 0.03 1.82 0.009 96. BD ( 1) C 33- H 35 147. RY ( 6)Mo 1 0.03 3.70 0.013 96. BD ( 1) C 33- H 35 154. RY (13)Mo 1 0.05 6.39 0.023 96. BD ( 1) C 33- H 35 157. RY (16)Mo 1 0.04 3.14 0.014 96. BD ( 1) C 33- H 35 182. RY (41)Mo 1 0.03 16.34 0.027 96. BD ( 1) C 33- H 35 204. RY (63)Mo 1 0.03 4.82 0.015 97. BD ( 1) C 36- H 37 100. LV ( 1)Mo 1 0.22 0.36 0.011 97. BD ( 1) C 36- H 37 104. BD*( 3)Mo 1- O 8 0.04 0.60 0.007 97. BD ( 1) C 36- H 37 143. RY ( 2)Mo 1 0.09 1.32 0.014 97. BD ( 1) C 36- H 37 147. RY ( 6)Mo 1 0.06 3.68 0.018 97. BD ( 1) C 36- H 37 149. RY ( 8)Mo 1 0.06 4.31 0.020 97. BD ( 1) C 36- H 37 154. RY (13)Mo 1 0.05 6.38 0.022 97. BD ( 1) C 36- H 37 176. RY (35)Mo 1 0.03 5.36 0.016 97. BD ( 1) C 36- H 37 182. RY (41)Mo 1 0.03 16.33 0.029 97. BD ( 1) C 36- H 37 204. RY (63)Mo 1 0.03 4.81 0.014 97. BD ( 1) C 36- H 37 209. RY (68)Mo 1 0.03 14.54 0.026 97. BD ( 1) C 36- H 37 210. RY (69)Mo 1 0.03 16.54 0.027 98. BD ( 1) C 36- H 38 100. LV ( 1)Mo 1 0.38 0.35 0.014 98. BD ( 1) C 36- H 38 101. LV ( 2)Mo 1 0.19 1.05 0.018 98. BD ( 1) C 36- H 38 102. BD*( 1)Mo 1- O 8 0.12 0.44 0.009 98. BD ( 1) C 36- H 38 104. BD*( 3)Mo 1- O 8 0.04 0.59 0.006 99. BD ( 1) C 36- H 39 100. LV ( 1)Mo 1 0.20 0.35 0.011 99. BD ( 1) C 36- H 39 101. LV ( 2)Mo 1 0.14 1.05 0.015 99. BD ( 1) C 36- H 39 102. BD*( 1)Mo 1- O 8 0.23 0.44 0.013 99. BD ( 1) C 36- H 39 104. BD*( 3)Mo 1- O 8 0.04 0.59 0.006 from unit 3 to unit 2 54. LP ( 1) N 6 105. BD*( 1) S 2- S 4 0.11 0.42 0.009 54. LP ( 1) N 6 215. RY ( 3) S 2 0.09 2.55 0.019 54. LP ( 1) N 6 216. RY ( 4) S 2 0.11 3.59 0.025 54. LP ( 1) N 6 218. RY ( 6) S 2 0.04 2.24 0.012 54. LP ( 1) N 6 222. RY (10) S 2 0.03 2.46 0.010 54. LP ( 1) N 6 223. RY (11) S 2 0.04 2.31 0.012 54. LP ( 1) N 6 274. RY ( 1) S 3 0.04 1.30 0.009 54. LP ( 1) N 6 276. RY ( 3) S 3 0.03 2.73 0.011 54. LP ( 1) N 6 278. RY ( 5) S 3 0.03 1.18 0.008 54. LP ( 1) N 6 279. RY ( 6) S 3 0.07 2.32 0.016 54. LP ( 1) N 6 283. RY (10) S 3 0.05 2.43 0.014 55. LP ( 1) N 7 106. BD*( 1) S 3- S 5 0.10 0.41 0.008 55. LP ( 1) N 7 217. RY ( 5) S 2 0.04 1.21 0.008 55. LP ( 1) N 7 218. RY ( 6) S 2 0.05 2.24 0.013 55. LP ( 1) N 7 276. RY ( 3) S 3 0.08 2.73 0.019 55. LP ( 1) N 7 277. RY ( 4) S 3 0.07 3.23 0.019 55. LP ( 1) N 7 279. RY ( 6) S 3 0.03 2.32 0.010 55. LP ( 1) N 7 283. RY (10) S 3 0.07 2.43 0.017 55. LP ( 1) N 7 286. RY (13) S 3 0.03 2.44 0.011 55. LP ( 1) N 7 289. RY (16) S 3 0.03 2.18 0.010 57. LP ( 1) N 9 105. BD*( 1) S 2- S 4 0.03 0.41 0.004 57. LP ( 1) N 9 215. RY ( 3) S 2 0.05 2.54 0.015 57. LP ( 1) N 9 216. RY ( 4) S 2 0.04 3.58 0.015 57. LP ( 1) N 9 222. RY (10) S 2 0.07 2.45 0.017 57. LP ( 1) N 9 276. RY ( 3) S 3 0.05 2.72 0.015 57. LP ( 1) N 9 277. RY ( 4) S 3 0.05 3.22 0.016 57. LP ( 1) N 9 283. RY (10) S 3 0.04 2.42 0.012 57. LP ( 1) N 9 284. RY (11) S 3 0.04 2.17 0.011 69. BD ( 1) N 6- C 36 274. RY ( 1) S 3 0.03 1.59 0.009 69. BD ( 1) N 6- C 36 276. RY ( 3) S 3 0.07 3.02 0.018 69. BD ( 1) N 6- C 36 277. RY ( 4) S 3 0.11 3.52 0.025 69. BD ( 1) N 6- C 36 279. RY ( 6) S 3 0.03 2.61 0.011 70. BD ( 1) N 7- C 16 213. RY ( 1) S 2 0.03 1.56 0.008 70. BD ( 1) N 7- C 16 215. RY ( 3) S 2 0.06 2.84 0.016 70. BD ( 1) N 7- C 16 216. RY ( 4) S 2 0.11 3.88 0.026 70. BD ( 1) N 7- C 16 218. RY ( 6) S 2 0.05 2.53 0.014 70. BD ( 1) N 7- C 16 277. RY ( 4) S 3 0.03 3.52 0.012 76. BD ( 1) C 10- H 11 105. BD*( 1) S 2- S 4 0.14 0.56 0.011 77. BD ( 1) C 10- H 12 277. RY ( 4) S 3 0.04 3.38 0.014 81. BD ( 1) C 16- H 17 106. BD*( 1) S 3- S 5 0.27 0.55 0.015 82. BD ( 1) C 16- H 18 106. BD*( 1) S 3- S 5 0.03 0.55 0.005 88. BD ( 1) C 24- H 26 216. RY ( 4) S 2 0.06 3.74 0.018 88. BD ( 1) C 24- H 26 218. RY ( 6) S 2 0.03 2.39 0.011 88. BD ( 1) C 24- H 26 279. RY ( 6) S 3 0.03 2.47 0.011 90. BD ( 1) C 27- H 28 276. RY ( 3) S 3 0.04 2.90 0.013 90. BD ( 1) C 27- H 28 277. RY ( 4) S 3 0.04 3.40 0.014 91. BD ( 1) C 27- H 29 277. RY ( 4) S 3 0.03 3.39 0.012 92. BD ( 1) C 30- H 31 106. BD*( 1) S 3- S 5 0.04 0.55 0.006 95. BD ( 1) C 33- H 34 215. RY ( 3) S 2 0.03 2.71 0.011 95. BD ( 1) C 33- H 34 216. RY ( 4) S 2 0.04 3.75 0.015 95. BD ( 1) C 33- H 34 218. RY ( 6) S 2 0.03 2.40 0.010 99. BD ( 1) C 36- H 39 105. BD*( 1) S 2- S 4 0.26 0.55 0.015 within unit 3 54. LP ( 1) N 6 118. BD*( 1) C 10- H 11 0.40 0.68 0.021 54. LP ( 1) N 6 119. BD*( 1) C 10- H 12 2.47 0.65 0.051 54. LP ( 1) N 6 120. BD*( 1) C 10- C 13 0.52 0.66 0.023 54. LP ( 1) N 6 131. BD*( 1) C 24- C 27 1.38 0.66 0.038 54. LP ( 1) N 6 132. BD*( 1) C 27- H 28 0.25 0.66 0.016 54. LP ( 1) N 6 133. BD*( 1) C 27- H 29 1.13 0.66 0.034 54. LP ( 1) N 6 139. BD*( 1) C 36- H 37 2.00 0.67 0.046 54. LP ( 1) N 6 140. BD*( 1) C 36- H 38 0.54 0.69 0.024 54. LP ( 1) N 6 141. BD*( 1) C 36- H 39 0.64 0.70 0.027 54. LP ( 1) N 6 1273. RY ( 1) C 27 0.33 2.93 0.039 54. LP ( 1) N 6 1603. RY ( 1) C 36 0.27 1.71 0.027 55. LP ( 1) N 7 123. BD*( 1) C 16- H 17 0.40 0.69 0.021 55. LP ( 1) N 7 124. BD*( 1) C 16- H 18 0.82 0.70 0.030 55. LP ( 1) N 7 125. BD*( 1) C 16- H 19 1.99 0.67 0.046 55. LP ( 1) N 7 129. BD*( 1) C 24- H 25 0.42 0.68 0.021 55. LP ( 1) N 7 130. BD*( 1) C 24- H 26 2.50 0.65 0.051 55. LP ( 1) N 7 131. BD*( 1) C 24- C 27 0.51 0.66 0.023 55. LP ( 1) N 7 136. BD*( 1) C 30- C 33 1.40 0.66 0.038 55. LP ( 1) N 7 137. BD*( 1) C 33- H 34 0.30 0.65 0.018 55. LP ( 1) N 7 138. BD*( 1) C 33- H 35 1.08 0.66 0.034 55. LP ( 1) N 7 885. RY ( 1) C 16 0.29 1.52 0.026 55. LP ( 1) N 7 1164. RY ( 2) C 24 0.39 2.33 0.038 55. LP ( 1) N 7 1493. RY ( 1) C 33 0.41 2.33 0.039 57. LP ( 1) N 9 120. BD*( 1) C 10- C 13 1.47 0.65 0.039 57. LP ( 1) N 9 122. BD*( 1) C 13- H 15 1.32 0.65 0.037 57. LP ( 1) N 9 126. BD*( 1) C 20- H 21 0.32 0.69 0.019 57. LP ( 1) N 9 127. BD*( 1) C 20- H 22 0.86 0.70 0.031 57. LP ( 1) N 9 128. BD*( 1) C 20- H 23 2.02 0.66 0.046 57. LP ( 1) N 9 134. BD*( 1) C 30- H 31 0.35 0.67 0.019 57. LP ( 1) N 9 135. BD*( 1) C 30- H 32 2.63 0.64 0.052 57. LP ( 1) N 9 136. BD*( 1) C 30- C 33 0.62 0.65 0.025 57. LP ( 1) N 9 775. RY ( 1) C 13 0.48 2.30 0.042 57. LP ( 1) N 9 1024. RY ( 1) C 20 0.45 1.93 0.037 57. LP ( 1) N 9 1383. RY ( 1) C 30 0.42 2.12 0.038 67. BD ( 1) N 6- C 10 122. BD*( 1) C 13- H 15 0.50 0.96 0.028 67. BD ( 1) N 6- C 10 131. BD*( 1) C 24- C 27 0.41 0.96 0.025 67. BD ( 1) N 6- C 10 132. BD*( 1) C 27- H 28 0.36 0.95 0.023 67. BD ( 1) N 6- C 10 140. BD*( 1) C 36- H 38 0.45 0.99 0.027 67. BD ( 1) N 6- C 10 777. RY ( 3) C 13 0.26 3.10 0.036 67. BD ( 1) N 6- C 10 1274. RY ( 2) C 27 0.34 2.32 0.036 67. BD ( 1) N 6- C 10 1279. RY ( 7) C 27 0.27 3.78 0.040 67. BD ( 1) N 6- C 10 1605. RY ( 3) C 36 0.35 3.09 0.041 68. BD ( 1) N 6- C 27 118. BD*( 1) C 10- H 11 0.56 0.97 0.029 68. BD ( 1) N 6- C 27 130. BD*( 1) C 24- H 26 0.53 0.94 0.028 68. BD ( 1) N 6- C 27 141. BD*( 1) C 36- H 39 0.51 0.99 0.028 68. BD ( 1) N 6- C 27 665. RY ( 1) C 10 0.51 2.21 0.042 68. BD ( 1) N 6- C 27 666. RY ( 2) C 10 0.29 2.79 0.036 68. BD ( 1) N 6- C 27 1168. RY ( 6) C 24 0.32 4.02 0.045 68. BD ( 1) N 6- C 27 1603. RY ( 1) C 36 0.29 2.00 0.031 68. BD ( 1) N 6- C 27 1606. RY ( 4) C 36 0.38 3.32 0.045 69. BD ( 1) N 6- C 36 120. BD*( 1) C 10- C 13 0.93 0.95 0.038 69. BD ( 1) N 6- C 36 132. BD*( 1) C 27- H 28 0.39 0.95 0.024 69. BD ( 1) N 6- C 36 133. BD*( 1) C 27- H 29 0.39 0.95 0.024 69. BD ( 1) N 6- C 36 666. RY ( 2) C 10 0.90 2.80 0.063 69. BD ( 1) N 6- C 36 1273. RY ( 1) C 27 0.34 3.22 0.042 69. BD ( 1) N 6- C 36 1274. RY ( 2) C 27 0.36 2.32 0.036 70. BD ( 1) N 7- C 16 129. BD*( 1) C 24- H 25 0.28 0.97 0.021 70. BD ( 1) N 7- C 16 131. BD*( 1) C 24- C 27 0.97 0.95 0.038 70. BD ( 1) N 7- C 16 137. BD*( 1) C 33- H 34 0.36 0.95 0.023 70. BD ( 1) N 7- C 16 138. BD*( 1) C 33- H 35 0.39 0.95 0.024 70. BD ( 1) N 7- C 16 1164. RY ( 2) C 24 0.58 2.62 0.049 70. BD ( 1) N 7- C 16 1165. RY ( 3) C 24 0.33 3.10 0.040 70. BD ( 1) N 7- C 16 1170. RY ( 8) C 24 0.26 3.70 0.039 70. BD ( 1) N 7- C 16 1493. RY ( 1) C 33 0.34 2.62 0.038 70. BD ( 1) N 7- C 16 1494. RY ( 2) C 33 0.39 2.22 0.037 71. BD ( 1) N 7- C 24 123. BD*( 1) C 16- H 17 0.51 0.99 0.028 71. BD ( 1) N 7- C 24 133. BD*( 1) C 27- H 29 0.49 0.95 0.027 71. BD ( 1) N 7- C 24 136. BD*( 1) C 30- C 33 0.39 0.96 0.024 71. BD ( 1) N 7- C 24 137. BD*( 1) C 33- H 34 0.38 0.95 0.024 71. BD ( 1) N 7- C 24 888. RY ( 4) C 16 0.26 3.21 0.037 71. BD ( 1) N 7- C 24 1278. RY ( 6) C 27 0.27 3.94 0.041 71. BD ( 1) N 7- C 24 1493. RY ( 1) C 33 0.37 2.62 0.039 71. BD ( 1) N 7- C 24 1494. RY ( 2) C 33 0.33 2.23 0.034 71. BD ( 1) N 7- C 24 1499. RY ( 7) C 33 0.27 3.75 0.040 72. BD ( 1) N 7- C 33 124. BD*( 1) C 16- H 18 0.45 0.99 0.027 72. BD ( 1) N 7- C 33 129. BD*( 1) C 24- H 25 0.52 0.97 0.028 72. BD ( 1) N 7- C 33 135. BD*( 1) C 30- H 32 0.52 0.94 0.028 72. BD ( 1) N 7- C 33 886. RY ( 2) C 16 0.37 2.70 0.040 72. BD ( 1) N 7- C 33 888. RY ( 4) C 16 0.27 3.21 0.037 72. BD ( 1) N 7- C 33 1165. RY ( 3) C 24 0.50 3.10 0.050 73. BD ( 1) N 9- C 13 119. BD*( 1) C 10- H 12 0.54 0.94 0.028 73. BD ( 1) N 9- C 13 127. BD*( 1) C 20- H 22 0.48 1.00 0.028 73. BD ( 1) N 9- C 13 134. BD*( 1) C 30- H 31 0.55 0.97 0.029 73. BD ( 1) N 9- C 13 1025. RY ( 2) C 20 0.56 2.12 0.043 73. BD ( 1) N 9- C 13 1383. RY ( 1) C 30 0.31 2.41 0.035 73. BD ( 1) N 9- C 13 1384. RY ( 2) C 30 0.54 2.66 0.048 74. BD ( 1) N 9- C 20 121. BD*( 1) C 13- H 14 0.45 0.94 0.026 74. BD ( 1) N 9- C 20 122. BD*( 1) C 13- H 15 0.39 0.94 0.024 74. BD ( 1) N 9- C 20 134. BD*( 1) C 30- H 31 0.28 0.97 0.021 74. BD ( 1) N 9- C 20 136. BD*( 1) C 30- C 33 1.00 0.94 0.039 74. BD ( 1) N 9- C 20 775. RY ( 1) C 13 0.50 2.59 0.045 74. BD ( 1) N 9- C 20 776. RY ( 2) C 13 0.31 2.28 0.033 74. BD ( 1) N 9- C 20 1383. RY ( 1) C 30 0.30 2.41 0.034 74. BD ( 1) N 9- C 20 1384. RY ( 2) C 30 0.74 2.66 0.056 74. BD ( 1) N 9- C 20 1390. RY ( 8) C 30 0.27 3.44 0.038 75. BD ( 1) N 9- C 30 120. BD*( 1) C 10- C 13 0.44 0.95 0.026 75. BD ( 1) N 9- C 30 121. BD*( 1) C 13- H 14 0.38 0.95 0.024 75. BD ( 1) N 9- C 30 126. BD*( 1) C 20- H 21 0.49 0.99 0.028 75. BD ( 1) N 9- C 30 138. BD*( 1) C 33- H 35 0.51 0.95 0.028 75. BD ( 1) N 9- C 30 776. RY ( 2) C 13 0.52 2.29 0.043 75. BD ( 1) N 9- C 30 1025. RY ( 2) C 20 0.34 2.12 0.034 75. BD ( 1) N 9- C 30 1026. RY ( 3) C 20 0.43 2.02 0.037 76. BD ( 1) C 10- H 11 110. BD*( 1) N 6- C 27 1.44 0.72 0.041 76. BD ( 1) C 10- H 11 121. BD*( 1) C 13- H 14 1.29 0.80 0.041 76. BD ( 1) C 10- H 11 459. RY ( 3) N 6 0.53 3.28 0.053 76. BD ( 1) C 10- H 11 747. RY ( 2) H 12 0.37 4.61 0.052 76. BD ( 1) C 10- H 11 776. RY ( 2) C 13 0.31 2.14 0.032 76. BD ( 1) C 10- H 11 778. RY ( 4) C 13 0.36 3.12 0.042 77. BD ( 1) C 10- H 12 115. BD*( 1) N 9- C 13 1.93 0.75 0.048 77. BD ( 1) C 10- H 12 718. RY ( 2) H 11 0.27 3.59 0.039 77. BD ( 1) C 10- H 12 777. RY ( 3) C 13 0.32 2.95 0.039 78. BD ( 1) C 10- C 13 111. BD*( 1) N 6- C 36 0.94 0.83 0.035 78. BD ( 1) C 10- C 13 117. BD*( 1) N 9- C 30 0.55 0.83 0.027 78. BD ( 1) C 10- C 13 458. RY ( 2) N 6 0.31 2.63 0.036 78. BD ( 1) C 10- C 13 613. RY ( 1) N 9 0.34 2.28 0.035 78. BD ( 1) C 10- C 13 828. RY ( 2) H 14 0.25 4.33 0.042 79. BD ( 1) C 13- H 14 116. BD*( 1) N 9- C 20 0.73 0.77 0.030 79. BD ( 1) C 13- H 14 118. BD*( 1) C 10- H 11 1.05 0.84 0.037 79. BD ( 1) C 13- H 14 134. BD*( 1) C 30- H 31 0.29 0.85 0.020 79. BD ( 1) C 13- H 14 614. RY ( 2) N 9 0.46 2.88 0.046 79. BD ( 1) C 13- H 14 665. RY ( 1) C 10 0.30 2.08 0.031 79. BD ( 1) C 13- H 14 668. RY ( 4) C 10 0.56 2.85 0.050 79. BD ( 1) C 13- H 14 857. RY ( 2) H 15 0.38 3.88 0.048 80. BD ( 1) C 13- H 15 109. BD*( 1) N 6- C 10 1.92 0.75 0.048 80. BD ( 1) C 13- H 15 117. BD*( 1) N 9- C 30 0.25 0.76 0.017 80. BD ( 1) C 13- H 15 127. BD*( 1) C 20- H 22 0.40 0.86 0.023 80. BD ( 1) C 13- H 15 613. RY ( 1) N 9 0.32 2.21 0.034 80. BD ( 1) C 13- H 15 666. RY ( 2) C 10 0.35 2.66 0.039 81. BD ( 1) C 16- H 17 113. BD*( 1) N 7- C 24 1.17 0.73 0.037 81. BD ( 1) C 16- H 17 967. RY ( 2) H 18 0.31 3.32 0.041 82. BD ( 1) C 16- H 18 114. BD*( 1) N 7- C 33 1.27 0.72 0.038 82. BD ( 1) C 16- H 18 510. RY ( 2) N 7 0.30 2.47 0.034 82. BD ( 1) C 16- H 18 938. RY ( 2) H 17 0.27 3.82 0.041 84. BD ( 1) C 20- H 21 117. BD*( 1) N 9- C 30 1.15 0.74 0.037 84. BD ( 1) C 20- H 21 1106. RY ( 2) H 22 0.25 3.20 0.036 85. BD ( 1) C 20- H 22 115. BD*( 1) N 9- C 13 1.22 0.72 0.037 85. BD ( 1) C 20- H 22 615. RY ( 3) N 9 0.28 2.85 0.036 85. BD ( 1) C 20- H 22 1077. RY ( 2) H 21 0.29 3.80 0.042 85. BD ( 1) C 20- H 22 1135. RY ( 2) H 23 0.26 5.11 0.046 86. BD ( 1) C 20- H 23 136. BD*( 1) C 30- C 33 0.25 0.80 0.018 87. BD ( 1) C 24- H 25 114. BD*( 1) N 7- C 33 1.37 0.73 0.040 87. BD ( 1) C 24- H 25 132. BD*( 1) C 27- H 28 1.32 0.80 0.041 87. BD ( 1) C 24- H 25 511. RY ( 3) N 7 0.43 3.14 0.046 87. BD ( 1) C 24- H 25 1245. RY ( 2) H 26 0.36 4.52 0.051 87. BD ( 1) C 24- H 25 1274. RY ( 2) C 27 0.33 2.17 0.034 87. BD ( 1) C 24- H 25 1276. RY ( 4) C 27 0.54 2.65 0.048 88. BD ( 1) C 24- H 26 110. BD*( 1) N 6- C 27 2.17 0.73 0.050 88. BD ( 1) C 24- H 26 509. RY ( 1) N 7 0.40 2.31 0.038 88. BD ( 1) C 24- H 26 1275. RY ( 3) C 27 0.36 2.72 0.040 89. BD ( 1) C 24- C 27 109. BD*( 1) N 6- C 10 0.51 0.83 0.026 89. BD ( 1) C 24- C 27 112. BD*( 1) N 7- C 16 0.87 0.84 0.034 89. BD ( 1) C 24- C 27 457. RY ( 1) N 6 0.38 2.34 0.038 89. BD ( 1) C 24- C 27 509. RY ( 1) N 7 0.32 2.38 0.035 89. BD ( 1) C 24- C 27 511. RY ( 3) N 7 0.31 3.23 0.040 89. BD ( 1) C 24- C 27 1246. RY ( 3) H 26 0.27 4.95 0.046 89. BD ( 1) C 24- C 27 1326. RY ( 2) H 28 0.27 4.27 0.043 90. BD ( 1) C 27- H 28 111. BD*( 1) N 6- C 36 0.67 0.77 0.029 90. BD ( 1) C 27- H 28 118. BD*( 1) C 10- H 11 0.29 0.85 0.020 90. BD ( 1) C 27- H 28 129. BD*( 1) C 24- H 25 1.07 0.84 0.038 90. BD ( 1) C 27- H 28 458. RY ( 2) N 6 0.46 2.58 0.044 90. BD ( 1) C 27- H 28 1166. RY ( 4) C 24 0.49 2.59 0.045 90. BD ( 1) C 27- H 28 1355. RY ( 2) H 29 0.39 3.76 0.049 91. BD ( 1) C 27- H 29 109. BD*( 1) N 6- C 10 0.25 0.76 0.018 91. BD ( 1) C 27- H 29 113. BD*( 1) N 7- C 24 2.08 0.75 0.050 91. BD ( 1) C 27- H 29 141. BD*( 1) C 36- H 39 0.41 0.86 0.024 91. BD ( 1) C 27- H 29 457. RY ( 1) N 6 0.29 2.27 0.033 91. BD ( 1) C 27- H 29 458. RY ( 2) N 6 0.28 2.57 0.034 91. BD ( 1) C 27- H 29 1165. RY ( 3) C 24 0.45 2.96 0.046 91. BD ( 1) C 27- H 29 1326. RY ( 2) H 28 0.26 4.20 0.042 92. BD ( 1) C 30- H 31 115. BD*( 1) N 9- C 13 1.39 0.74 0.040 92. BD ( 1) C 30- H 31 137. BD*( 1) C 33- H 34 1.34 0.79 0.041 92. BD ( 1) C 30- H 31 615. RY ( 3) N 9 0.35 2.86 0.040 92. BD ( 1) C 30- H 31 1465. RY ( 2) H 32 0.38 4.58 0.053 92. BD ( 1) C 30- H 31 1494. RY ( 2) C 33 0.31 2.07 0.032 92. BD ( 1) C 30- H 31 1496. RY ( 4) C 33 0.43 3.19 0.047 93. BD ( 1) C 30- H 32 114. BD*( 1) N 7- C 33 2.06 0.73 0.049 93. BD ( 1) C 30- H 32 613. RY ( 1) N 9 0.31 2.21 0.033 93. BD ( 1) C 30- H 32 1436. RY ( 2) H 31 0.27 3.65 0.039 93. BD ( 1) C 30- H 32 1495. RY ( 3) C 33 0.29 3.19 0.038 94. BD ( 1) C 30- C 33 113. BD*( 1) N 7- C 24 0.52 0.82 0.026 94. BD ( 1) C 30- C 33 116. BD*( 1) N 9- C 20 0.91 0.84 0.035 94. BD ( 1) C 30- C 33 509. RY ( 1) N 7 0.34 2.37 0.036 94. BD ( 1) C 30- C 33 614. RY ( 2) N 9 0.32 2.94 0.039 94. BD ( 1) C 30- C 33 1546. RY ( 2) H 34 0.29 4.32 0.045 95. BD ( 1) C 33- H 34 112. BD*( 1) N 7- C 16 0.68 0.77 0.029 95. BD ( 1) C 33- H 34 129. BD*( 1) C 24- H 25 0.30 0.84 0.020 95. BD ( 1) C 33- H 34 134. BD*( 1) C 30- H 31 1.04 0.85 0.037 95. BD ( 1) C 33- H 34 511. RY ( 3) N 7 0.51 3.16 0.051 95. BD ( 1) C 33- H 34 1386. RY ( 4) C 30 0.54 2.82 0.049 95. BD ( 1) C 33- H 34 1575. RY ( 2) H 35 0.37 3.88 0.048 96. BD ( 1) C 33- H 35 113. BD*( 1) N 7- C 24 0.30 0.75 0.019 96. BD ( 1) C 33- H 35 117. BD*( 1) N 9- C 30 1.92 0.77 0.048 96. BD ( 1) C 33- H 35 124. BD*( 1) C 16- H 18 0.40 0.85 0.023 96. BD ( 1) C 33- H 35 509. RY ( 1) N 7 0.44 2.31 0.040 96. BD ( 1) C 33- H 35 1384. RY ( 2) C 30 0.34 2.53 0.037 98. BD ( 1) C 36- H 38 109. BD*( 1) N 6- C 10 1.19 0.74 0.037 98. BD ( 1) C 36- H 38 1714. RY ( 2) H 39 0.25 3.61 0.038 99. BD ( 1) C 36- H 39 110. BD*( 1) N 6- C 27 1.24 0.72 0.038 99. BD ( 1) C 36- H 39 459. RY ( 3) N 6 0.30 3.28 0.040 99. BD ( 1) C 36- H 39 461. RY ( 5) N 6 0.31 4.08 0.045 99. BD ( 1) C 36- H 39 1685. RY ( 2) H 38 0.30 3.84 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (OMo) ------ Lewis -------------------------------------- 1. CR ( 1)Mo 1 0.99996 -2.58139 2. CR ( 2)Mo 1 0.99988 -1.55749 3. CR ( 3)Mo 1 0.99985 -1.55707 4. CR ( 4)Mo 1 0.99914 -1.59065 104(g) 27. CR ( 1) O 8 1.00000 -19.08682 43. LP ( 1)Mo 1 0.89133 -0.14711 105(r),106(r),213(r),274(r) 110(r),221(r),104(g),282(r) 459(r),112(r),564(v),130(r) 1215(r),562(v),113(r) 510(r),1163(r),885(r) 511(r),288(r),111(r),457(r) 1603(r),1713(r),278(r) 966(r),1359(r),109(r) 228(r),281(r),458(r),226(r) 116(r),217(r),125(r),133(r) 139(r),1251(r),254(r) 1684(r),335(r),396(r) 1604(r),329(r),236(r) 289(r),269(r),227(r),887(r) 232(r),717(r),1284(r) 613(r),1167(r),323(r) 1744(r),1330(r),277(r) 1220(r),1334(r),1283(r) 1605(r),1172(r),315(r) 886(r),1297(r),1184(r) 462(r),1214(r),460(r) 1328(r),291(r),515(r) 293(r),132(r),317(r),256(r) 216(r),259(r),279(r) 56. LP ( 1) O 8 0.97307 -0.61516 101(v),142(v),563(g),562(g) 151(v),192(v),191(v),182(v) 613(r),276(r),216(r),215(r) 277(r),218(r),279(r),614(r) 510(r),509(r),460(r),128(r) 313(r),512(r),115(r),305(r) 457(r),278(r),275(r),217(r) 306(r),458(r),1603(r) 214(r),251(r),618(r),248(r) 619(r) 60. BD ( 1)Mo 1- O 8 0.99676 -0.33008 277(r),615(r),278(r),276(r) 509(r),274(r),109(r),215(r) 510(r),222(r),459(r),218(r) 457(r),216(r),279(r),139(r) 620(r),288(r),463(r),458(r) 214(r),106(r),517(r) 61. BD ( 2)Mo 1- O 8 0.99622 -0.37364 216(r),142(g),277(r),149(g) 154(g),276(r),104(g),147(g) 215(r),563(g),509(r),164(g) 145(g),279(r),218(r),457(r) 159(g),562(g),166(g),176(g) 459(r),213(r),613(r),511(r) 283(r),217(r),274(r),114(r) 129(r),614(r),518(r),220(r) 458(r),222(r),465(r),130(r) 620(r),1273(r),278(r) 223(r),1215(r),966(r) 226(r),105(r),1493(r) 1604(r),290(r),124(r) 515(r),520(r),230(r),275(r) 516(r),1713(r),281(r) 236(r),621(r),618(r) 1747(r),885(r),1164(r) 282(r) 62. BD ( 3)Mo 1- O 8 0.99523 -0.52642 142(g),277(r),147(g),216(r) 276(r),509(r),215(r),149(g) 563(g),154(g),218(r),279(r) 458(r),562(g),150(g),510(r) 457(r),103(g),159(g),613(r) 145(g),459(r),222(r),274(r) 887(r),220(r),281(r),283(r) 275(r),620(r),1275(r) 213(r),1273(r),614(r) 214(r),1163(r),284(r) 464(r),460(r),114(r) 1604(r),782(r),885(r) 1164(r),1747(r),1713(r) 621(r),892(r),517(r),106(r) 225(r),886(r),109(r),512(r) 105(r),294(r),253(r) 1027(r),140(r),622(r) 130(r),944(r),129(r),754(r) 124(r),1605(r),313(r) 519(r),516(r),721(r),889(r) 1107(r),1165(r) ------ non-Lewis ---------------------------------- 100. LV ( 1)Mo 1 0.38037 -0.12710 101. LV ( 2)Mo 1 0.15659 0.56980 102. BD*( 1)Mo 1- O 8 0.17509 -0.03572 103. BD*( 2)Mo 1- O 8 0.15058 0.00198 104. BD*( 3)Mo 1- O 8 0.11715 0.11657 142. RY ( 1)Mo 1 0.01366 1.42515 143. RY ( 2)Mo 1 0.00473 0.83778 144. RY ( 3)Mo 1 0.00450 0.84640 145. RY ( 4)Mo 1 0.00324 1.32433 146. RY ( 5)Mo 1 0.00296 1.36263 147. RY ( 6)Mo 1 0.00254 3.20067 148. RY ( 7)Mo 1 0.00143 2.21311 149. RY ( 8)Mo 1 0.00135 3.82534 150. RY ( 9)Mo 1 0.00101 3.13452 151. RY (10)Mo 1 0.00099 2.02673 152. RY (11)Mo 1 0.00056 2.33124 153. RY (12)Mo 1 0.00053 2.11296 154. RY (13)Mo 1 0.00046 5.89162 155. RY (14)Mo 1 0.00038 2.76413 156. RY (15)Mo 1 0.00036 2.62554 157. RY (16)Mo 1 0.00024 2.64738 158. RY (17)Mo 1 0.00022 2.58103 159. RY (18)Mo 1 0.00015 3.89474 160. RY (19)Mo 1 0.00011 2.05892 161. RY (20)Mo 1 0.00010 3.08895 162. RY (21)Mo 1 0.00009 3.19164 163. RY (22)Mo 1 0.00007 2.66070 164. RY (23)Mo 1 0.00007 3.73945 165. RY (24)Mo 1 0.00004 4.19148 166. RY (25)Mo 1 0.00004 5.94791 167. RY (26)Mo 1 0.00003 2.95742 168. RY (27)Mo 1 0.00003 3.00399 169. RY (28)Mo 1 0.00003 2.84313 170. RY (29)Mo 1 0.00002 2.91365 171. RY (30)Mo 1 0.00002 4.47875 172. RY (31)Mo 1 0.00002 3.22634 173. RY (32)Mo 1 0.00001 3.17565 174. RY (33)Mo 1 0.00001 3.98330 175. RY (34)Mo 1 0.00001 3.02765 176. RY (35)Mo 1 0.00001 4.88028 177. RY (36)Mo 1 0.00001 2.79066 178. RY (37)Mo 1 0.00001 3.72643 179. RY (38)Mo 1 0.00001 3.25205 180. RY (39)Mo 1 0.00000 9.28687 181. RY (40)Mo 1 0.00000 6.96746 182. RY (41)Mo 1 0.00000 15.84499 183. RY (42)Mo 1 0.00000 5.20731 184. RY (43)Mo 1 0.00000 4.55784 185. RY (44)Mo 1 0.00000 6.76020 186. RY (45)Mo 1 0.00000 7.90699 187. RY (46)Mo 1 0.00000 7.50620 188. RY (47)Mo 1 0.00000 6.66062 189. RY (48)Mo 1 0.00000 5.14784 190. RY (49)Mo 1 0.00000 4.91832 191. RY (50)Mo 1 0.00000 9.36151 192. RY (51)Mo 1 0.00000 8.19536 193. RY (52)Mo 1 0.00000 3.63648 194. RY (53)Mo 1 0.00000 4.53292 195. RY (54)Mo 1 0.00000 4.07559 196. RY (55)Mo 1 0.00000 5.33015 197. RY (56)Mo 1 0.00000 4.55188 198. RY (57)Mo 1 0.00000 3.52664 199. RY (58)Mo 1 0.00000 3.80521 200. RY (59)Mo 1 0.00000 2.83308 201. RY (60)Mo 1 0.00000 3.07331 202. RY (61)Mo 1 0.00000 3.42731 203. RY (62)Mo 1 0.00000 3.14474 204. RY (63)Mo 1 0.00000 4.32884 205. RY (64)Mo 1 0.00000 3.45052 206. RY (65)Mo 1 0.00000 3.16753 207. RY (66)Mo 1 0.00001 3.78026 208. RY (67)Mo 1 0.00001 4.55443 209. RY (68)Mo 1 0.00000 14.05772 210. RY (69)Mo 1 0.00000 16.05942 211. RY (70)Mo 1 0.00000 5.89077 212. RY (71)Mo 1 0.00000 4.32287 561. RY ( 1) O 8 0.00240 1.00487 562. RY ( 2) O 8 0.00202 2.43377 563. RY ( 3) O 8 0.00137 3.34941 564. RY ( 4) O 8 0.00039 1.85523 565. RY ( 5) O 8 0.00010 2.34485 566. RY ( 6) O 8 0.00006 2.22998 567. RY ( 7) O 8 0.00005 2.17077 568. RY ( 8) O 8 0.00004 1.79246 569. RY ( 9) O 8 0.00003 3.01903 570. RY (10) O 8 0.00002 3.15394 571. RY (11) O 8 0.00001 3.63271 572. RY (12) O 8 0.00001 5.35749 573. RY (13) O 8 0.00001 3.75290 574. RY (14) O 8 0.00001 6.05259 575. RY (15) O 8 0.00001 4.78036 576. RY (16) O 8 0.00000 4.55290 577. RY (17) O 8 0.00000 11.87088 578. RY (18) O 8 0.00000 13.15816 579. RY (19) O 8 0.00000 20.24638 580. RY (20) O 8 0.00000 11.74449 581. RY (21) O 8 0.00000 12.18043 582. RY (22) O 8 0.00000 11.95640 583. RY (23) O 8 0.00000 10.78259 584. RY (24) O 8 0.00000 11.22045 585. RY (25) O 8 0.00000 11.63898 586. RY (26) O 8 0.00000 11.83636 587. RY (27) O 8 0.00000 6.89554 588. RY (28) O 8 0.00000 9.59973 589. RY (29) O 8 0.00000 4.82197 590. RY (30) O 8 0.00000 7.33553 591. RY (31) O 8 0.00000 4.68349 592. RY (32) O 8 0.00000 4.40904 593. RY (33) O 8 0.00000 5.12233 594. RY (34) O 8 0.00000 4.21761 595. RY (35) O 8 0.00000 5.54151 596. RY (36) O 8 0.00000 5.12286 597. RY (37) O 8 0.00000 4.98222 598. RY (38) O 8 0.00000 4.82515 599. RY (39) O 8 0.00000 4.62585 600. RY (40) O 8 0.00000 214.79681 601. RY (41) O 8 0.00000 19.36555 602. RY (42) O 8 0.00000 10.55261 603. RY (43) O 8 0.00000 11.22813 604. RY (44) O 8 0.00000 12.86384 605. RY (45) O 8 0.00000 14.48637 606. RY (46) O 8 0.00000 10.84714 607. RY (47) O 8 0.00000 11.36706 608. RY (48) O 8 0.00000 11.16898 609. RY (49) O 8 0.00000 12.59084 610. RY (50) O 8 0.00000 20.31859 611. RY (51) O 8 0.00000 15.62435 612. RY (52) O 8 0.00000 13.05340 ------------------------------- Total Lewis 23.85144 ( 95.8742%) Valence non-Lewis 0.97977 ( 3.9383%) Rydberg non-Lewis 0.04664 ( 0.1875%) ------------------------------- Total unit 1 24.87786 (100.0000%) Charge unit 1 0.12214 Molecular unit 2 (S5) ------ Lewis -------------------------------------- 5. CR ( 1) S 2 1.00000 -87.29107 6. CR ( 2) S 2 1.00000 -9.20095 7. CR ( 3) S 2 1.00000 -5.83816 8. CR ( 4) S 2 1.00000 -5.83012 9. CR ( 5) S 2 1.00000 -5.82923 10. CR ( 1) S 3 1.00000 -87.32876 11. CR ( 2) S 3 1.00000 -9.16259 12. CR ( 3) S 3 1.00000 -5.83795 13. CR ( 4) S 3 1.00000 -5.82971 14. CR ( 5) S 3 1.00000 -5.82874 15. CR ( 1) S 4 1.00000 -87.82132 16. CR ( 2) S 4 1.00000 -8.73954 17. CR ( 3) S 4 1.00000 -5.86921 18. CR ( 4) S 4 1.00000 -5.86584 19. CR ( 5) S 4 1.00000 -5.86309 20. CR ( 1) S 5 1.00000 -87.82171 21. CR ( 2) S 5 1.00000 -8.73804 22. CR ( 3) S 5 1.00000 -5.86872 23. CR ( 4) S 5 1.00000 -5.86538 24. CR ( 5) S 5 1.00000 -5.86243 38. CR ( 1) S 40 1.00000 -88.00865 39. CR ( 2) S 40 1.00000 -8.57389 40. CR ( 3) S 40 1.00000 -5.87161 41. CR ( 4) S 40 1.00000 -5.88233 42. CR ( 5) S 40 1.00000 -5.87575 44. LP ( 1) S 2 0.97892 -0.41763 100(r),101(r),144(r),103(r) 107(v),143(r),102(r),142(r) 118(r),141(r),104(r),563(r) 562(r),210(r),209(r),125(r) 151(r),182(r),509(r),191(r) 511(r),613(r),187(r),192(r) 186(r) 45. LP ( 2) S 2 0.87187 -0.19637 100(r),104(r),102(r),336(v) 107(v),103(r),146(r),335(v) 118(r),126(r),128(r),144(r) 151(r),150(r),154(r),145(r) 141(r),176(r),148(r),116(r) 119(r),165(r),143(r),166(r) 164(r),182(r) 46. LP ( 3) S 2 0.76786 -0.26095 100(r),101(r),103(r),147(r) 154(r),142(r),215(g),218(g) 144(r),149(r),277(r),563(r) 145(r),146(r),150(r),509(r) 279(r),176(r),216(g),155(r) 105(g),276(r),562(r),102(r) 457(r),159(r),204(r),222(g) 164(r),214(g),511(r),166(r) 613(r),157(r),151(r),225(g) 220(g),283(r),217(g),459(r) 107(v),465(r),213(g),186(r) 181(r),106(r),182(r),175(r) 337(v),195(r),620(r),180(r) 210(r),464(r),274(r),209(r) 184(r),621(r),187(r),567(r) 224(g),169(r),284(r),191(r) 167(r),178(r),143(r),966(r) 148(r),518(r),517(r) 1273(r),198(r),161(r) 205(r),211(r),168(r),174(r) 1493(r),460(r),564(r) 890(r),189(r),188(r) 1608(r),156(r),110(r) 125(r),1215(r),463(r) 165(r),173(r),717(r) 1169(r),970(r),1218(r) 1713(r),885(r),1389(r) 124(r),1658(r),750(r) 618(r),516(r),1163(r) 1164(r),461(r),114(r) 190(r),674(r),1170(r) 1504(r),177(r),892(r) 512(r),1028(r),1029(r) 104(r),515(r),561(r),152(r) 1105(r),196(r),1500(r) 614(r),746(r),1499(r) 197(r),179(r),775(r),887(r) 192(r),1280(r),163(r) 895(r),999(r),1248(r) 998(r),1659(r),1076(r) 1468(r),569(r),672(r) 622(r),1606(r),185(r) 538(r),940(r),720(r) 1684(r),1291(r),1687(r) 888(r),1505(r),160(r) 467(r),1166(r),1165(r) 1275(r),1655(r),128(r) 141(r),1435(r),1284(r) 665(r),1137(r),118(r) 1138(r),153(r),129(r) 543(r),781(r),1172(r) 1031(r),208(r),130(r) 539(r),1279(r),126(r) 615(r),1277(r),529(r) 616(r),886(r),1611(r) 566(r),937(r),207(r),194(r) 1283(r),1386(r),1290(r) 541(r),536(r),510(r),570(r) 1390(r) 47. LP ( 1) S 3 0.97916 -0.41669 100(r),101(r),143(r),102(r) 108(v),142(r),396(v),104(r) 134(r),563(r),123(r),103(r) 125(r),144(r),192(r),210(r) 562(r),209(r),151(r),139(r) 148(r),182(r),613(r),110(r) 459(r),457(r) 48. LP ( 2) S 3 0.87290 -0.19614 102(r),100(r),104(r),397(v) 108(v),103(r),134(r),145(r) 127(r),146(r),143(r),150(r) 151(r),154(r),135(r),167(r) 148(r),149(r),176(r),166(r) 457(r),187(r),139(r),164(r) 49. LP ( 3) S 3 0.76852 -0.26107 100(r),101(r),102(r),147(r) 142(r),154(r),276(g),145(r) 216(r),279(g),563(r),143(r) 150(r),149(r),106(g),457(r) 218(r),148(r),283(g),509(r) 277(g),562(r),215(r),156(r) 275(g),176(r),164(r),159(r) 613(r),151(r),166(r),158(r) 459(r),282(g),103(r),173(r) 274(g),204(r),222(r),278(g) 108(v),285(g),144(r),162(r) 152(r),511(r),207(r),620(r) 160(r),157(r),105(r),518(r) 180(r),182(r),465(r),186(r) 561(r),398(v),172(r),280(g) 178(r),181(r),167(r),209(r) 155(r),184(r),210(r),191(r) 517(r),284(g),163(r),567(r) 195(r),211(r),188(r),198(r) 621(r),185(r),190(r) 1273(r),1608(r),564(r) 196(r),1603(r),170(r) 139(r),516(r),512(r),205(r) 1493(r),197(r),674(r) 165(r),146(r),168(r) 1684(r),1687(r),460(r) 1604(r),1105(r),1611(r) 998(r),463(r),890(r),199(r) 161(r),1435(r),464(r) 1163(r),458(r),1713(r) 614(r),1169(r),123(r) 194(r),208(r),169(r),937(r) 1215(r),1606(r),750(r) 888(r),1248(r),1279(r) 1029(r),746(r),1218(r) 467(r),202(r),1170(r) 622(r),115(r),1504(r) 717(r),1659(r),109(r) 1389(r),1615(r),1166(r) 515(r),1280(r),1500(r) 171(r),1028(r),189(r) 566(r),1468(r),785(r) 130(r),1277(r),1288(r) 775(r),569(r),618(r) 1138(r),999(r),187(r) 615(r),892(r),174(r),510(r) 616(r),1164(r),140(r) 1605(r),720(r),671(r) 1165(r),179(r),667(r) 668(r),665(r),1658(r) 1716(r),666(r),781(r) 487(r),672(r),779(r),461(r) 486(r),995(r),490(r),192(r) 677(r),811(r),900(r) 1438(r),887(r),940(r) 484(r),673(r),1609(r) 1137(r),1390(r),462(r) 889(r),595(r),1354(r) 1175(r),676(r) 50. LP ( 1) S 4 0.99537 -0.48687 101(r),100(r),103(r),142(r) 154(r) 51. LP ( 2) S 4 0.95017 -0.22120 108(v),1742(v),214(v) 1743(v),340(g),100(r) 102(r),149(r),1105(r) 147(r) 52. LP ( 1) S 5 0.99528 -0.48606 101(r),100(r),102(r),142(r) 154(r),103(r) 53. LP ( 2) S 5 0.94940 -0.22109 107(v),1742(v),275(v) 1743(v),401(g),127(r) 100(r),1105(r),149(r) 103(r),147(r) 58. LP ( 1) S 40 0.99666 -0.49737 101(r),104(r),142(r) 59. LP ( 2) S 40 0.94238 -0.22413 106(v),105(v),396(v),335(v) 1746(g),1747(g),101(r) 144(r),104(r) 63. BD ( 1) S 2- S 4 0.99306 -0.46053 100(r),103(r),143(r),215(g) 154(r),149(r),509(r) 1744(v),107(g),145(r) 157(r),216(g),562(r),511(r) 142(r),159(r),155(r),166(r) 176(r),156(r),464(r) 1713(r),205(r),182(r) 459(r),180(r),510(r),147(r) 204(r),181(r),210(r),563(r) 150(r),209(r),717(r),208(r) 151(r),1163(r),461(r) 1604(r),141(r),613(r) 146(r),144(r),164(r),184(r) 1493(r),1603(r),191(r) 211(r),460(r),183(r),153(r) 161(r),457(r),966(r),190(r) 463(r),188(r),186(r),118(r) 187(r),465(r),165(r) 64. BD ( 1) S 3- S 5 0.99337 -0.45938 100(r),276(g),144(r),457(r) 102(r),103(r),154(r) 1744(v),108(g),149(r) 145(r),158(r),152(r),148(r) 142(r),561(r),176(r),166(r) 159(r),155(r),182(r),562(r) 459(r),157(r),937(r),966(r) 210(r),150(r),204(r),162(r) 181(r),512(r),209(r),458(r) 517(r),147(r),151(r),187(r) 184(r),191(r),146(r),164(r) 563(r),180(r),518(r),143(r) 509(r),211(r),104(r) 1273(r),613(r),186(r) 515(r),165(r),1163(r) 208(r),173(r),465(r) 1604(r) 65. BD ( 1) S 4- S 40 0.99344 -0.49049 399(v),215(v),108(g),105(g) 398(v),219(v),103(r),142(r) 104(r),564(r),154(r) 66. BD ( 1) S 5- S 40 0.99339 -0.49103 338(v),276(v),106(g),337(v) 107(g),280(v),103(r),142(r) 104(r),564(r),154(r) ------ non-Lewis ---------------------------------- 105. BD*( 1) S 2- S 4 0.06684 0.07648 106. BD*( 1) S 3- S 5 0.06766 0.07466 107. BD*( 1) S 4- S 40 0.04642 0.07703 108. BD*( 1) S 5- S 40 0.04572 0.07799 213. RY ( 1) S 2 0.00935 0.92545 214. RY ( 2) S 2 0.00255 1.08197 215. RY ( 3) S 2 0.00148 2.21181 216. RY ( 4) S 2 0.00117 3.24887 217. RY ( 5) S 2 0.00071 0.87179 218. RY ( 6) S 2 0.00043 1.89642 219. RY ( 7) S 2 0.00024 1.73893 220. RY ( 8) S 2 0.00019 1.77411 221. RY ( 9) S 2 0.00017 1.98203 222. RY (10) S 2 0.00009 2.12089 223. RY (11) S 2 0.00007 1.96510 224. RY (12) S 2 0.00006 1.85581 225. RY (13) S 2 0.00005 2.25376 226. RY (14) S 2 0.00003 2.58914 227. RY (15) S 2 0.00003 2.04380 228. RY (16) S 2 0.00002 2.11427 229. RY (17) S 2 0.00001 2.62558 230. RY (18) S 2 0.00001 3.11648 231. RY (19) S 2 0.00001 3.10420 232. RY (20) S 2 0.00001 3.21376 233. RY (21) S 2 0.00001 2.81380 234. RY (22) S 2 0.00000 4.58418 235. RY (23) S 2 0.00000 4.16292 236. RY (24) S 2 0.00000 5.91026 237. RY (25) S 2 0.00000 4.32059 238. RY (26) S 2 0.00000 4.44402 239. RY (27) S 2 0.00000 4.68544 240. RY (28) S 2 0.00000 4.76792 241. RY (29) S 2 0.00000 4.42883 242. RY (30) S 2 0.00000 6.04089 243. RY (31) S 2 0.00000 3.71640 244. RY (32) S 2 0.00000 4.67721 245. RY (33) S 2 0.00000 5.09676 246. RY (34) S 2 0.00000 5.07167 247. RY (35) S 2 0.00000 3.39392 248. RY (36) S 2 0.00000 4.94632 249. RY (37) S 2 0.00000 3.08002 250. RY (38) S 2 0.00000 3.18040 251. RY (39) S 2 0.00000 3.58566 252. RY (40) S 2 0.00000 2.83808 253. RY (41) S 2 0.00000 2.48332 254. RY (42) S 2 0.00000 3.92424 255. RY (43) S 2 0.00000 69.08537 256. RY (44) S 2 0.00000 421.81606 257. RY (45) S 2 0.00000 28.85401 258. RY (46) S 2 0.00000 30.72076 259. RY (47) S 2 0.00000 14.17741 260. RY (48) S 2 0.00000 16.17907 261. RY (49) S 2 0.00000 25.81538 262. RY (50) S 2 0.00000 13.56347 263. RY (51) S 2 0.00000 10.37482 264. RY (52) S 2 0.00000 6.95985 265. RY (53) S 2 0.00000 5.54745 266. RY (54) S 2 0.00000 9.04082 267. RY (55) S 2 0.00000 4.87090 268. RY (56) S 2 0.00000 7.60937 269. RY (57) S 2 0.00000 5.96223 270. RY (58) S 2 0.00000 4.72025 271. RY (59) S 2 0.00000 4.53456 272. RY (60) S 2 0.00000 5.63966 273. RY (61) S 2 0.00000 4.42226 274. RY ( 1) S 3 0.00951 0.96068 275. RY ( 2) S 3 0.00249 1.07527 276. RY ( 3) S 3 0.00151 2.39121 277. RY ( 4) S 3 0.00114 2.89104 278. RY ( 5) S 3 0.00065 0.83459 279. RY ( 6) S 3 0.00047 1.97727 280. RY ( 7) S 3 0.00024 1.67719 281. RY ( 8) S 3 0.00022 1.72276 282. RY ( 9) S 3 0.00018 2.12939 283. RY (10) S 3 0.00008 2.09323 284. RY (11) S 3 0.00008 1.84305 285. RY (12) S 3 0.00006 2.02261 286. RY (13) S 3 0.00005 2.09633 287. RY (14) S 3 0.00003 2.06436 288. RY (15) S 3 0.00003 2.98529 289. RY (16) S 3 0.00002 1.83728 290. RY (17) S 3 0.00001 2.92223 291. RY (18) S 3 0.00001 3.06666 292. RY (19) S 3 0.00001 2.74742 293. RY (20) S 3 0.00001 2.79480 294. RY (21) S 3 0.00001 2.44276 295. RY (22) S 3 0.00000 2.56460 296. RY (23) S 3 0.00000 4.94624 297. RY (24) S 3 0.00000 4.64552 298. RY (25) S 3 0.00000 5.08450 299. RY (26) S 3 0.00000 4.80749 300. RY (27) S 3 0.00000 5.27248 301. RY (28) S 3 0.00000 4.77227 302. RY (29) S 3 0.00000 5.30130 303. RY (30) S 3 0.00000 5.31124 304. RY (31) S 3 0.00000 4.21379 305. RY (32) S 3 0.00000 4.60120 306. RY (33) S 3 0.00000 5.50376 307. RY (34) S 3 0.00000 5.06587 308. RY (35) S 3 0.00000 2.51312 309. RY (36) S 3 0.00000 3.78317 310. RY (37) S 3 0.00000 4.09194 311. RY (38) S 3 0.00000 4.15071 312. RY (39) S 3 0.00000 3.11570 313. RY (40) S 3 0.00000 4.14500 314. RY (41) S 3 0.00000 3.49695 315. RY (42) S 3 0.00000 4.03467 316. RY (43) S 3 0.00000 69.69987 317. RY (44) S 3 0.00000 417.72587 318. RY (45) S 3 0.00000 29.65525 319. RY (46) S 3 0.00000 31.73431 320. RY (47) S 3 0.00000 17.72346 321. RY (48) S 3 0.00000 21.92943 322. RY (49) S 3 0.00000 18.01655 323. RY (50) S 3 0.00000 13.37779 324. RY (51) S 3 0.00000 9.45482 325. RY (52) S 3 0.00000 6.94628 326. RY (53) S 3 0.00000 5.30528 327. RY (54) S 3 0.00000 6.52973 328. RY (55) S 3 0.00000 5.49025 329. RY (56) S 3 0.00000 10.37812 330. RY (57) S 3 0.00000 5.81118 331. RY (58) S 3 0.00000 3.83299 332. RY (59) S 3 0.00000 4.85916 333. RY (60) S 3 0.00000 5.20085 334. RY (61) S 3 0.00000 4.80955 335. RY ( 1) S 4 0.00670 0.73241 336. RY ( 2) S 4 0.00356 0.59341 337. RY ( 3) S 4 0.00268 0.71103 338. RY ( 4) S 4 0.00160 0.78246 339. RY ( 5) S 4 0.00064 0.94131 340. RY ( 6) S 4 0.00032 1.13987 341. RY ( 7) S 4 0.00021 1.31850 342. RY ( 8) S 4 0.00013 1.57149 343. RY ( 9) S 4 0.00005 1.91683 344. RY (10) S 4 0.00004 2.12717 345. RY (11) S 4 0.00002 2.06327 346. RY (12) S 4 0.00002 2.02741 347. RY (13) S 4 0.00001 1.99173 348. RY (14) S 4 0.00000 5.48674 349. RY (15) S 4 0.00000 14.64127 350. RY (16) S 4 0.00000 5.21405 351. RY (17) S 4 0.00000 6.23571 352. RY (18) S 4 0.00000 4.84927 353. RY (19) S 4 0.00000 5.82494 354. RY (20) S 4 0.00000 3.67449 355. RY (21) S 4 0.00000 4.24304 356. RY (22) S 4 0.00000 4.87600 357. RY (23) S 4 0.00000 4.69901 358. RY (24) S 4 0.00000 4.38885 359. RY (25) S 4 0.00000 3.81480 360. RY (26) S 4 0.00000 3.70764 361. RY (27) S 4 0.00000 5.03136 362. RY (28) S 4 0.00000 3.53181 363. RY (29) S 4 0.00000 4.55274 364. RY (30) S 4 0.00000 4.27111 365. RY (31) S 4 0.00000 3.40352 366. RY (32) S 4 0.00000 5.66709 367. RY (33) S 4 0.00000 4.83933 368. RY (34) S 4 0.00000 4.63430 369. RY (35) S 4 0.00000 4.44057 370. RY (36) S 4 0.00000 3.92222 371. RY (37) S 4 0.00000 3.24069 372. RY (38) S 4 0.00000 2.72154 373. RY (39) S 4 0.00000 3.97734 374. RY (40) S 4 0.00000 4.92897 375. RY (41) S 4 0.00000 4.22035 376. RY (42) S 4 0.00000 3.76970 377. RY (43) S 4 0.00000 2.82007 378. RY (44) S 4 0.00000 3.10029 379. RY (45) S 4 0.00000 3.51098 380. RY (46) S 4 0.00000 3.14589 381. RY (47) S 4 0.00000 2.63346 382. RY (48) S 4 0.00000 3.56806 383. RY (49) S 4 0.00001 2.04426 384. RY (50) S 4 0.00000 66.06006 385. RY (51) S 4 0.00000 417.05235 386. RY (52) S 4 0.00000 25.05374 387. RY (53) S 4 0.00000 20.55879 388. RY (54) S 4 0.00000 38.14278 389. RY (55) S 4 0.00000 16.60336 390. RY (56) S 4 0.00000 10.32287 391. RY (57) S 4 0.00000 5.98937 392. RY (58) S 4 0.00000 16.20999 393. RY (59) S 4 0.00000 6.40455 394. RY (60) S 4 0.00000 5.30626 395. RY (61) S 4 0.00000 7.52639 396. RY ( 1) S 5 0.00666 0.73713 397. RY ( 2) S 5 0.00355 0.59154 398. RY ( 3) S 5 0.00264 0.71036 399. RY ( 4) S 5 0.00159 0.77535 400. RY ( 5) S 5 0.00063 0.93199 401. RY ( 6) S 5 0.00032 1.11728 402. RY ( 7) S 5 0.00021 1.26693 403. RY ( 8) S 5 0.00013 1.58373 404. RY ( 9) S 5 0.00005 1.97778 405. RY (10) S 5 0.00003 2.25127 406. RY (11) S 5 0.00002 2.20982 407. RY (12) S 5 0.00001 1.86167 408. RY (13) S 5 0.00001 2.20872 409. RY (14) S 5 0.00000 2.15803 410. RY (15) S 5 0.00000 10.98275 411. RY (16) S 5 0.00000 6.55291 412. RY (17) S 5 0.00000 5.40606 413. RY (18) S 5 0.00000 7.66842 414. RY (19) S 5 0.00000 4.58955 415. RY (20) S 5 0.00000 4.45440 416. RY (21) S 5 0.00000 4.17725 417. RY (22) S 5 0.00000 3.59428 418. RY (23) S 5 0.00000 3.89773 419. RY (24) S 5 0.00000 3.82023 420. RY (25) S 5 0.00000 4.37544 421. RY (26) S 5 0.00000 4.36239 422. RY (27) S 5 0.00000 4.34263 423. RY (28) S 5 0.00000 4.03822 424. RY (29) S 5 0.00000 4.47632 425. RY (30) S 5 0.00000 6.11701 426. RY (31) S 5 0.00000 3.78578 427. RY (32) S 5 0.00000 4.75463 428. RY (33) S 5 0.00000 3.61489 429. RY (34) S 5 0.00000 3.14487 430. RY (35) S 5 0.00000 4.88683 431. RY (36) S 5 0.00000 3.96092 432. RY (37) S 5 0.00000 4.90547 433. RY (38) S 5 0.00000 4.56634 434. RY (39) S 5 0.00000 2.91085 435. RY (40) S 5 0.00000 3.74649 436. RY (41) S 5 0.00000 3.12415 437. RY (42) S 5 0.00000 3.11454 438. RY (43) S 5 0.00000 4.85516 439. RY (44) S 5 0.00000 4.36329 440. RY (45) S 5 0.00000 2.62837 441. RY (46) S 5 0.00000 3.58353 442. RY (47) S 5 0.00000 3.59537 443. RY (48) S 5 0.00000 2.18879 444. RY (49) S 5 0.00000 3.52076 445. RY (50) S 5 0.00000 73.50746 446. RY (51) S 5 0.00000 404.95125 447. RY (52) S 5 0.00000 30.18360 448. RY (53) S 5 0.00000 28.07478 449. RY (54) S 5 0.00000 11.49689 450. RY (55) S 5 0.00000 27.09982 451. RY (56) S 5 0.00000 8.80617 452. RY (57) S 5 0.00000 21.29657 453. RY (58) S 5 0.00000 15.73891 454. RY (59) S 5 0.00000 6.69690 455. RY (60) S 5 0.00000 4.24584 456. RY (61) S 5 0.00000 6.48158 1742. RY ( 1) S 40 0.00918 0.63918 1743. RY ( 2) S 40 0.00537 0.67976 1744. RY ( 3) S 40 0.00177 0.71397 1745. RY ( 4) S 40 0.00162 0.73643 1746. RY ( 5) S 40 0.00054 0.68837 1747. RY ( 6) S 40 0.00019 1.34508 1748. RY ( 7) S 40 0.00015 1.29635 1749. RY ( 8) S 40 0.00009 2.39558 1750. RY ( 9) S 40 0.00007 1.55870 1751. RY (10) S 40 0.00006 1.40745 1752. RY (11) S 40 0.00002 1.20781 1753. RY (12) S 40 0.00001 1.35624 1754. RY (13) S 40 0.00001 1.56237 1755. RY (14) S 40 0.00000 6.35396 1756. RY (15) S 40 0.00000 5.82961 1757. RY (16) S 40 0.00000 4.96217 1758. RY (17) S 40 0.00000 5.97346 1759. RY (18) S 40 0.00000 6.08174 1760. RY (19) S 40 0.00000 6.26078 1761. RY (20) S 40 0.00000 4.75073 1762. RY (21) S 40 0.00000 4.60951 1763. RY (22) S 40 0.00000 4.31886 1764. RY (23) S 40 0.00000 5.98987 1765. RY (24) S 40 0.00000 5.28716 1766. RY (25) S 40 0.00000 4.81891 1767. RY (26) S 40 0.00000 5.44002 1768. RY (27) S 40 0.00000 3.80715 1769. RY (28) S 40 0.00000 4.81383 1770. RY (29) S 40 0.00000 4.14122 1771. RY (30) S 40 0.00000 3.58700 1772. RY (31) S 40 0.00000 4.84520 1773. RY (32) S 40 0.00000 4.12303 1774. RY (33) S 40 0.00000 4.20339 1775. RY (34) S 40 0.00000 6.99180 1776. RY (35) S 40 0.00000 3.06834 1777. RY (36) S 40 0.00000 3.46116 1778. RY (37) S 40 0.00000 3.33342 1779. RY (38) S 40 0.00000 4.37191 1780. RY (39) S 40 0.00000 3.34896 1781. RY (40) S 40 0.00000 3.54826 1782. RY (41) S 40 0.00000 5.05218 1783. RY (42) S 40 0.00000 2.38959 1784. RY (43) S 40 0.00000 5.01164 1785. RY (44) S 40 0.00000 3.99221 1786. RY (45) S 40 0.00000 2.32017 1787. RY (46) S 40 0.00000 2.58854 1788. RY (47) S 40 0.00000 3.22524 1789. RY (48) S 40 0.00000 2.80932 1790. RY (49) S 40 0.00000 2.84034 1791. RY (50) S 40 0.00000 96.34978 1792. RY (51) S 40 0.00000 316.62010 1793. RY (52) S 40 0.00000 83.32559 1794. RY (53) S 40 0.00000 26.30553 1795. RY (54) S 40 0.00000 16.59431 1796. RY (55) S 40 0.00000 25.98758 1797. RY (56) S 40 0.00000 16.98001 1798. RY (57) S 40 0.00000 22.71186 1799. RY (58) S 40 0.00000 6.36191 1800. RY (59) S 40 0.00000 7.87190 1801. RY (60) S 40 0.00000 8.30426 1802. RY (61) S 40 0.00000 7.71933 ------------------------------- Total Lewis 40.04173 ( 99.2289%) Valence non-Lewis 0.22664 ( 0.5617%) Rydberg non-Lewis 0.08452 ( 0.2095%) ------------------------------- Total unit 2 40.35289 (100.0000%) Charge unit 2 -0.35289 Molecular unit 3 (C9H21N3) ------ Lewis -------------------------------------- 25. CR ( 1) N 6 0.99999 -14.38906 26. CR ( 1) N 7 0.99999 -14.38880 28. CR ( 1) N 9 0.99999 -14.37534 29. CR ( 1) C 10 0.99999 -10.25158 30. CR ( 1) C 13 0.99999 -10.25466 31. CR ( 1) C 16 0.99999 -10.23139 32. CR ( 1) C 20 0.99999 -10.22212 33. CR ( 1) C 24 0.99999 -10.25459 34. CR ( 1) C 27 0.99999 -10.25852 35. CR ( 1) C 30 0.99999 -10.24803 36. CR ( 1) C 33 0.99999 -10.25756 37. CR ( 1) C 36 0.99999 -10.23157 54. LP ( 1) N 6 0.88378 -0.34068 100(r),101(r),104(r),119(v) 139(v),131(v),133(v),141(v) 140(v),120(v),149(r),142(r) 118(v),1273(v),103(r) 154(r),1603(v),132(v) 147(r),146(r),153(r),157(r) 164(r),145(r),216(r),105(r) 166(r),563(r),162(r),186(r) 215(r),148(r),172(r),204(r) 152(r),176(r),279(r),159(r) 182(r),191(r),210(r),209(r) 283(r),155(r),190(r),180(r) 173(r),178(r),218(r),151(r) 274(r),223(r),195(r),188(r) 181(r),161(r),278(r),167(r) 158(r),202(r),276(r),184(r) 222(r) 55. LP ( 1) N 7 0.88358 -0.33968 100(r),101(r),104(r),130(v) 125(v),136(v),138(v),124(v) 131(v),129(v),1493(v) 123(v),1164(v),148(r) 142(r),137(v),885(v),149(r) 154(r),102(r),147(r),145(r) 166(r),204(r),106(r),151(r) 103(r),157(r),176(r),276(r) 164(r),182(r),159(r),283(r) 563(r),277(r),191(r),174(r) 161(r),186(r),160(r),209(r) 169(r),167(r),210(r),158(r) 218(r),187(r),180(r),211(r) 152(r),156(r),178(r),217(r) 143(r),286(r),205(r),184(r) 289(r),279(r),564(r) 57. LP ( 1) N 9 0.90395 -0.32978 103(r),104(r),102(r),101(r) 135(v),128(v),120(v),122(v) 127(v),136(v),150(r),775(v) 1024(v),1383(v),134(v) 126(v),147(r),154(r),165(r) 564(r),204(r),166(r),155(r) 176(r),149(r),164(r),198(r) 156(r),222(r),157(r),207(r) 182(r),191(r),276(r),215(r) 277(r),210(r),209(r),145(r) 205(r),159(r),216(r),186(r) 203(r),284(r),180(r),283(r) 184(r),586(r),167(r),158(r) 181(r),105(r),144(r),174(r) 188(r),605(r),211(r) 67. BD ( 1) N 6- C 10 0.98981 -0.63728 100(r),104(r),122(v),101(r) 140(v),131(v),102(r),132(v) 1605(v),1274(v),1279(v) 777(v),148(r),144(r),146(r) 159(r),151(r),152(r),563(r) 561(r),162(r) 68. BD ( 1) N 6- C 27 0.99114 -0.62854 100(r),118(v),130(v),665(v) 141(v),101(r),104(r) 1606(v),1168(v),666(v) 1603(v),142(r),155(r) 103(r),151(r),149(r),146(r) 102(r),159(r),156(r) 69. BD ( 1) N 6- C 36 0.98989 -0.63118 100(r),120(v),666(v),132(v) 133(v),1274(v),102(r) 1273(v),104(r),103(r) 101(r),277(r),148(r),143(r) 276(r),155(r),144(r),274(r) 157(r),279(r),156(r),158(r) 566(r),154(r),162(r) 70. BD ( 1) N 7- C 16 0.99020 -0.63174 100(r),131(v),1164(v) 103(r),1494(v),138(v) 137(v),1493(v),1165(v) 104(r),129(v),1170(v) 101(r),144(r),148(r),216(r) 215(r),156(r),218(r),146(r) 159(r),157(r),166(r),154(r) 155(r),562(r),213(r),164(r) 277(r) 71. BD ( 1) N 7- C 24 0.98996 -0.63352 100(r),101(r),123(v),133(v) 103(r),136(v),137(v) 1493(v),1494(v),104(r) 1278(v),1499(v),888(v) 142(r),149(r),159(r),164(r) 146(r),148(r),152(r),167(r) 156(r) 72. BD ( 1) N 7- C 33 0.99074 -0.63266 100(r),135(v),129(v) 1165(v),104(r),124(v) 101(r),886(v),888(v),143(r) 103(r),151(r),146(r),152(r) 102(r),155(r),156(r),162(r) 142(r) 73. BD ( 1) N 9- C 13 0.99044 -0.62793 103(r),102(r),1025(v) 134(v),1384(v),119(v) 127(v),1383(v),101(r) 142(r),151(r),144(r),104(r) 100(r),155(r),145(r),563(r) 148(r) 74. BD ( 1) N 9- C 20 0.98949 -0.62047 104(r),136(v),103(r) 1384(v),775(v),121(v) 122(v),776(v),1383(v) 102(r),134(v),1390(v) 562(r),101(r),563(r),145(r) 564(r),149(r),151(r),144(r) 156(r),155(r),166(r) 75. BD ( 1) N 9- C 30 0.98920 -0.63053 103(r),776(v),138(v),126(v) 120(v),1026(v),121(v) 1025(v),101(r),104(r) 100(r),142(r),561(r),151(r) 152(r),563(r),145(r),150(r) 148(r),158(r),144(r) 76. BD ( 1) C 10- H 11 0.98840 -0.48296 110(v),121(v),459(v),102(r) 747(v),778(v),776(v),100(r) 101(r),105(r),146(r),148(r) 77. BD ( 1) C 10- H 12 0.98934 -0.49116 115(v),777(v),718(v),100(r) 154(r),145(r),104(r),176(r) 147(r),155(r),277(r),164(r) 182(r),142(r),204(r),149(r) 159(r) 78. BD ( 1) C 10- C 13 0.99355 -0.56102 111(v),117(v),613(v),102(r) 100(r),458(v),828(v),101(r) 103(r) 79. BD ( 1) C 13- H 14 0.99094 -0.50047 118(v),116(v),668(v),614(v) 857(v),665(v),134(r),103(r) 563(r),102(r),145(r),154(r) 80. BD ( 1) C 13- H 15 0.98927 -0.49238 109(v),127(r),666(v),613(v) 117(v),103(r),142(r) 81. BD ( 1) C 16- H 17 0.99379 -0.47870 113(v),967(v),106(r),100(r) 103(r),101(r),104(r) 82. BD ( 1) C 16- H 18 0.99375 -0.47489 114(v),510(v),100(r),938(v) 101(r),102(r),103(r),148(r) 106(r) 83. BD ( 1) C 16- H 19 0.99545 -0.48422 100(r),147(r),154(r),104(r) 144(r),176(r),149(r),145(r) 166(r) 84. BD ( 1) C 20- H 21 0.99443 -0.46930 117(v),104(r),1106(v) 102(r),101(r) 85. BD ( 1) C 20- H 22 0.99327 -0.46550 115(v),104(r),1077(v) 615(v),1135(v),101(r) 103(r),143(r) 86. BD ( 1) C 20- H 23 0.99578 -0.47529 136(r),142(r),103(r),154(r) 147(r) 87. BD ( 1) C 24- H 25 0.98850 -0.48481 114(v),132(v),1276(v) 511(v),101(r),1245(v) 1274(v),100(r),103(r) 104(r),145(r),149(r),148(r) 88. BD ( 1) C 24- H 26 0.98843 -0.49366 110(v),509(v),1275(v) 149(r),100(r),154(r),164(r) 159(r),147(r),166(r),216(r) 176(r),103(r),157(r),182(r) 563(r),104(r),210(r),180(r) 191(r),209(r),186(r),279(r) 218(r),181(r),150(r),155(r) 89. BD ( 1) C 24- C 27 0.99387 -0.56764 112(v),109(v),457(v),509(v) 511(v),1246(v),1326(v) 103(r),101(r),104(r),149(r) 157(r),102(r),165(r) 90. BD ( 1) C 27- H 28 0.99049 -0.50440 129(v),111(v),1166(v) 458(v),1355(v),118(r) 104(r),100(r),154(r),276(r) 277(r),144(r),176(r) 91. BD ( 1) C 27- H 29 0.98828 -0.49663 113(v),1165(v),141(r) 457(v),458(v),1326(v) 109(v),100(r),149(r),157(r) 154(r),164(r),182(r),147(r) 165(r),104(r),103(r),563(r) 210(r),180(r),277(r) 92. BD ( 1) C 30- H 31 0.98822 -0.47922 115(v),137(v),103(r) 1496(v),1465(v),615(v) 1494(v),102(r),101(r) 100(r),106(r),104(r),146(r) 93. BD ( 1) C 30- H 32 0.98930 -0.48775 114(v),613(v),1495(v) 1436(v),154(r),103(r) 142(r),145(r),157(r),147(r) 94. BD ( 1) C 30- C 33 0.99366 -0.56151 116(v),113(v),103(r),509(v) 614(v),100(r),1546(v) 101(r),168(r),157(r) 95. BD ( 1) C 33- H 34 0.99081 -0.50252 134(v),112(v),1386(v) 511(v),1575(v),129(r) 100(r),104(r),154(r),176(r) 216(r),149(r),215(r),146(r) 218(r),147(r) 96. BD ( 1) C 33- H 35 0.98896 -0.49526 117(v),509(v),124(r) 1384(v),113(v),100(r) 154(r),157(r),104(r),145(r) 147(r),182(r),204(r) 97. BD ( 1) C 36- H 37 0.99537 -0.48415 100(r),143(r),147(r),149(r) 154(r),104(r),182(r),176(r) 209(r),210(r),204(r) 98. BD ( 1) C 36- H 38 0.99384 -0.47743 109(v),100(r),1714(v) 101(r),102(r),104(r) 99. BD ( 1) C 36- H 39 0.99366 -0.47654 110(v),461(v),459(v) 1685(v),105(r),102(r) 100(r),101(r),104(r) ------ non-Lewis ---------------------------------- 109. BD*( 1) N 6- C 10 0.01172 0.26183 110. BD*( 1) N 6- C 27 0.01741 0.23935 111. BD*( 1) N 6- C 36 0.00488 0.26650 112. BD*( 1) N 7- C 16 0.00502 0.26833 113. BD*( 1) N 7- C 24 0.01346 0.25455 114. BD*( 1) N 7- C 33 0.01435 0.24622 115. BD*( 1) N 9- C 13 0.01373 0.25663 116. BD*( 1) N 9- C 20 0.00529 0.27373 117. BD*( 1) N 9- C 30 0.01146 0.27089 118. BD*( 1) C 10- H 11 0.01005 0.34144 119. BD*( 1) C 10- H 12 0.01167 0.31037 120. BD*( 1) C 10- C 13 0.00864 0.32134 121. BD*( 1) C 13- H 14 0.00865 0.31685 122. BD*( 1) C 13- H 15 0.00755 0.32135 123. BD*( 1) C 16- H 17 0.00448 0.35195 124. BD*( 1) C 16- H 18 0.00427 0.35927 125. BD*( 1) C 16- H 19 0.00889 0.32591 126. BD*( 1) C 20- H 21 0.00418 0.35984 127. BD*( 1) C 20- H 22 0.00543 0.36906 128. BD*( 1) C 20- H 23 0.00945 0.33449 129. BD*( 1) C 24- H 25 0.00851 0.33829 130. BD*( 1) C 24- H 26 0.01184 0.30973 131. BD*( 1) C 24- C 27 0.00785 0.32229 132. BD*( 1) C 27- H 28 0.00874 0.31541 133. BD*( 1) C 27- H 29 0.00711 0.31627 134. BD*( 1) C 30- H 31 0.01036 0.34476 135. BD*( 1) C 30- H 32 0.01246 0.31231 136. BD*( 1) C 30- C 33 0.00842 0.32328 137. BD*( 1) C 33- H 34 0.00879 0.31432 138. BD*( 1) C 33- H 35 0.00674 0.31987 139. BD*( 1) C 36- H 37 0.00908 0.32533 140. BD*( 1) C 36- H 38 0.00379 0.35019 141. BD*( 1) C 36- H 39 0.00573 0.36103 457. RY ( 1) N 6 0.00418 1.77722 458. RY ( 2) N 6 0.00290 2.07283 459. RY ( 3) N 6 0.00150 2.80149 460. RY ( 4) N 6 0.00062 3.69855 461. RY ( 5) N 6 0.00037 3.59868 462. RY ( 6) N 6 0.00030 3.57540 463. RY ( 7) N 6 0.00021 3.55098 464. RY ( 8) N 6 0.00019 3.32142 465. RY ( 9) N 6 0.00013 3.30404 466. RY (10) N 6 0.00011 4.02931 467. RY (11) N 6 0.00008 3.93153 468. RY (12) N 6 0.00007 4.19346 469. RY (13) N 6 0.00005 5.74681 470. RY (14) N 6 0.00004 4.76714 471. RY (15) N 6 0.00003 5.08925 472. RY (16) N 6 0.00001 5.73831 473. RY (17) N 6 0.00001 6.08154 474. RY (18) N 6 0.00001 6.31394 475. RY (19) N 6 0.00001 6.68068 476. RY (20) N 6 0.00001 5.83357 477. RY (21) N 6 0.00000 6.87488 478. RY (22) N 6 0.00000 5.50812 479. RY (23) N 6 0.00000 9.28487 480. RY (24) N 6 0.00000 7.96493 481. RY (25) N 6 0.00000 7.84014 482. RY (26) N 6 0.00000 9.75751 483. RY (27) N 6 0.00000 8.20471 484. RY (28) N 6 0.00000 9.55438 485. RY (29) N 6 0.00000 10.19380 486. RY (30) N 6 0.00000 8.51513 487. RY (31) N 6 0.00000 7.72072 488. RY (32) N 6 0.00000 5.96332 489. RY (33) N 6 0.00000 5.70886 490. RY (34) N 6 0.00000 5.53725 491. RY (35) N 6 0.00000 5.42627 492. RY (36) N 6 0.00000 173.39271 493. RY (37) N 6 0.00000 10.39016 494. RY (38) N 6 0.00000 13.99678 495. RY (39) N 6 0.00000 9.80442 496. RY (40) N 6 0.00000 9.81621 497. RY (41) N 6 0.00000 10.30936 498. RY (42) N 6 0.00000 10.88318 499. RY (43) N 6 0.00000 8.62395 500. RY (44) N 6 0.00000 8.96411 501. RY (45) N 6 0.00000 9.71069 502. RY (46) N 6 0.00000 10.03069 503. RY (47) N 6 0.00000 12.15310 504. RY (48) N 6 0.00000 8.34044 505. RY (49) N 6 0.00000 7.41562 506. RY (50) N 6 0.00000 8.70767 507. RY (51) N 6 0.00000 8.69247 508. RY (52) N 6 0.00000 8.77166 509. RY ( 1) N 7 0.00396 1.81208 510. RY ( 2) N 7 0.00275 1.99837 511. RY ( 3) N 7 0.00195 2.65870 512. RY ( 4) N 7 0.00059 3.74469 513. RY ( 5) N 7 0.00033 3.48745 514. RY ( 6) N 7 0.00029 3.82551 515. RY ( 7) N 7 0.00023 3.49832 516. RY ( 8) N 7 0.00020 3.46846 517. RY ( 9) N 7 0.00016 3.57658 518. RY (10) N 7 0.00013 3.24815 519. RY (11) N 7 0.00008 4.79656 520. RY (12) N 7 0.00006 3.93088 521. RY (13) N 7 0.00005 4.80965 522. RY (14) N 7 0.00004 4.50591 523. RY (15) N 7 0.00003 6.05306 524. RY (16) N 7 0.00002 4.66396 525. RY (17) N 7 0.00001 5.32413 526. RY (18) N 7 0.00001 7.99830 527. RY (19) N 7 0.00001 5.84779 528. RY (20) N 7 0.00001 5.39056 529. RY (21) N 7 0.00001 5.74983 530. RY (22) N 7 0.00000 8.31542 531. RY (23) N 7 0.00000 7.97153 532. RY (24) N 7 0.00000 8.58045 533. RY (25) N 7 0.00000 8.74681 534. RY (26) N 7 0.00000 7.43834 535. RY (27) N 7 0.00000 7.76160 536. RY (28) N 7 0.00000 12.06047 537. RY (29) N 7 0.00000 7.42583 538. RY (30) N 7 0.00000 12.51066 539. RY (31) N 7 0.00000 7.06884 540. RY (32) N 7 0.00000 5.72441 541. RY (33) N 7 0.00000 6.90693 542. RY (34) N 7 0.00000 6.30930 543. RY (35) N 7 0.00000 5.15954 544. RY (36) N 7 0.00000 172.56409 545. RY (37) N 7 0.00000 8.69483 546. RY (38) N 7 0.00000 9.36568 547. RY (39) N 7 0.00000 15.06320 548. RY (40) N 7 0.00000 9.15281 549. RY (41) N 7 0.00000 12.60494 550. RY (42) N 7 0.00000 9.86355 551. RY (43) N 7 0.00000 8.98786 552. RY (44) N 7 0.00000 9.02297 553. RY (45) N 7 0.00000 10.71965 554. RY (46) N 7 0.00000 8.19668 555. RY (47) N 7 0.00000 8.55308 556. RY (48) N 7 0.00000 8.71627 557. RY (49) N 7 0.00000 8.85366 558. RY (50) N 7 0.00000 9.58638 559. RY (51) N 7 0.00000 9.22812 560. RY (52) N 7 0.00000 8.28479 613. RY ( 1) N 9 0.00342 1.71778 614. RY ( 2) N 9 0.00167 2.38300 615. RY ( 3) N 9 0.00126 2.38175 616. RY ( 4) N 9 0.00036 3.50327 617. RY ( 5) N 9 0.00030 3.66013 618. RY ( 6) N 9 0.00022 3.67370 619. RY ( 7) N 9 0.00016 3.78193 620. RY ( 8) N 9 0.00013 3.27041 621. RY ( 9) N 9 0.00012 3.03756 622. RY (10) N 9 0.00011 4.00304 623. RY (11) N 9 0.00008 4.26489 624. RY (12) N 9 0.00006 4.77085 625. RY (13) N 9 0.00004 5.17747 626. RY (14) N 9 0.00003 4.10076 627. RY (15) N 9 0.00002 5.23441 628. RY (16) N 9 0.00001 5.96848 629. RY (17) N 9 0.00001 6.53905 630. RY (18) N 9 0.00001 8.97607 631. RY (19) N 9 0.00001 4.63788 632. RY (20) N 9 0.00001 4.72488 633. RY (21) N 9 0.00000 8.12926 634. RY (22) N 9 0.00000 9.62711 635. RY (23) N 9 0.00000 7.65965 636. RY (24) N 9 0.00000 7.89946 637. RY (25) N 9 0.00000 8.02796 638. RY (26) N 9 0.00000 9.04007 639. RY (27) N 9 0.00000 7.99382 640. RY (28) N 9 0.00000 7.25407 641. RY (29) N 9 0.00000 10.46912 642. RY (30) N 9 0.00000 5.95911 643. RY (31) N 9 0.00000 9.29031 644. RY (32) N 9 0.00000 5.54384 645. RY (33) N 9 0.00000 6.03195 646. RY (34) N 9 0.00000 5.59384 647. RY (35) N 9 0.00000 6.62985 648. RY (36) N 9 0.00000 176.61564 649. RY (37) N 9 0.00000 9.88967 650. RY (38) N 9 0.00000 9.25930 651. RY (39) N 9 0.00000 11.77576 652. RY (40) N 9 0.00000 11.40754 653. RY (41) N 9 0.00000 9.14170 654. RY (42) N 9 0.00000 8.91544 655. RY (43) N 9 0.00000 8.96672 656. RY (44) N 9 0.00000 10.08840 657. RY (45) N 9 0.00000 9.48375 658. RY (46) N 9 0.00000 9.75741 659. RY (47) N 9 0.00000 8.84937 660. RY (48) N 9 0.00000 9.64273 661. RY (49) N 9 0.00000 9.25257 662. RY (50) N 9 0.00000 8.70989 663. RY (51) N 9 0.00000 8.74074 664. RY (52) N 9 0.00000 8.05180 665. RY ( 1) C 10 0.00150 1.57938 666. RY ( 2) C 10 0.00125 2.16514 667. RY ( 3) C 10 0.00075 2.39120 668. RY ( 4) C 10 0.00053 2.34581 669. RY ( 5) C 10 0.00031 3.01039 670. RY ( 6) C 10 0.00018 3.44101 671. RY ( 7) C 10 0.00013 3.41938 672. RY ( 8) C 10 0.00009 2.44109 673. RY ( 9) C 10 0.00008 3.23528 674. RY (10) C 10 0.00007 2.82672 675. RY (11) C 10 0.00005 3.81849 676. RY (12) C 10 0.00003 4.02095 677. RY (13) C 10 0.00003 2.77175 678. RY (14) C 10 0.00002 3.24596 679. RY (15) C 10 0.00001 3.78021 680. RY (16) C 10 0.00001 4.30319 681. RY (17) C 10 0.00001 3.98178 682. RY (18) C 10 0.00001 4.50587 683. RY (19) C 10 0.00000 4.71473 684. RY (20) C 10 0.00000 4.97095 685. RY (21) C 10 0.00000 4.38603 686. RY (22) C 10 0.00000 4.50062 687. RY (23) C 10 0.00001 3.62595 688. RY (24) C 10 0.00000 6.97942 689. RY (25) C 10 0.00000 8.04760 690. RY (26) C 10 0.00000 6.43003 691. RY (27) C 10 0.00000 6.51947 692. RY (28) C 10 0.00000 6.01444 693. RY (29) C 10 0.00000 6.77983 694. RY (30) C 10 0.00000 7.18590 695. RY (31) C 10 0.00000 6.74760 696. RY (32) C 10 0.00000 6.65408 697. RY (33) C 10 0.00000 5.74031 698. RY (34) C 10 0.00000 6.80280 699. RY (35) C 10 0.00000 5.58111 700. RY (36) C 10 0.00000 6.84652 701. RY (37) C 10 0.00000 5.07151 702. RY (38) C 10 0.00000 101.65628 703. RY (39) C 10 0.00000 24.35230 704. RY (40) C 10 0.00000 9.46978 705. RY (41) C 10 0.00000 7.45423 706. RY (42) C 10 0.00000 7.12690 707. RY (43) C 10 0.00000 7.36024 708. RY (44) C 10 0.00000 10.33467 709. RY (45) C 10 0.00000 9.08320 710. RY (46) C 10 0.00000 7.01749 711. RY (47) C 10 0.00000 7.62121 712. RY (48) C 10 0.00000 8.41131 713. RY (49) C 10 0.00000 6.96826 714. RY (50) C 10 0.00000 8.54541 715. RY (51) C 10 0.00000 7.73727 716. RY (52) C 10 0.00000 6.78511 717. RY ( 1) H 11 0.00086 1.22956 718. RY ( 2) H 11 0.00023 3.09748 719. RY ( 3) H 11 0.00017 3.64564 720. RY ( 4) H 11 0.00006 2.11405 721. RY ( 5) H 11 0.00005 4.05681 722. RY ( 6) H 11 0.00004 4.59829 723. RY ( 7) H 11 0.00003 5.30637 724. RY ( 8) H 11 0.00002 5.34319 725. RY ( 9) H 11 0.00001 5.12552 726. RY (10) H 11 0.00001 4.62091 727. RY (11) H 11 0.00001 4.44951 728. RY (12) H 11 0.00000 6.67156 729. RY (13) H 11 0.00000 7.73134 730. RY (14) H 11 0.00000 6.96459 731. RY (15) H 11 0.00000 8.96204 732. RY (16) H 11 0.00000 7.31493 733. RY (17) H 11 0.00000 8.83971 734. RY (18) H 11 0.00000 4.68404 735. RY (19) H 11 0.00000 7.35113 736. RY (20) H 11 0.00000 4.85764 737. RY (21) H 11 0.00000 8.63428 738. RY (22) H 11 0.00000 8.71247 739. RY (23) H 11 0.00000 8.28907 740. RY (24) H 11 0.00000 8.30626 741. RY (25) H 11 0.00000 8.48147 742. RY (26) H 11 0.00000 8.18121 743. RY (27) H 11 0.00000 8.02349 744. RY (28) H 11 0.00000 8.34304 745. RY (29) H 11 0.00000 6.56322 746. RY ( 1) H 12 0.00053 0.79311 747. RY ( 2) H 12 0.00016 4.12848 748. RY ( 3) H 12 0.00012 4.44739 749. RY ( 4) H 12 0.00007 2.04904 750. RY ( 5) H 12 0.00004 2.53156 751. RY ( 6) H 12 0.00002 2.34035 752. RY ( 7) H 12 0.00001 6.10637 753. RY ( 8) H 12 0.00001 5.27908 754. RY ( 9) H 12 0.00001 5.91270 755. RY (10) H 12 0.00000 4.64466 756. RY (11) H 12 0.00000 7.26858 757. RY (12) H 12 0.00000 7.02427 758. RY (13) H 12 0.00000 6.91232 759. RY (14) H 12 0.00000 7.44468 760. RY (15) H 12 0.00000 6.54662 761. RY (16) H 12 0.00000 6.76911 762. RY (17) H 12 0.00000 6.49693 763. RY (18) H 12 0.00000 7.05006 764. RY (19) H 12 0.00000 7.35624 765. RY (20) H 12 0.00000 6.20431 766. RY (21) H 12 0.00000 5.76560 767. RY (22) H 12 0.00000 6.61307 768. RY (23) H 12 0.00000 9.33548 769. RY (24) H 12 0.00000 9.03215 770. RY (25) H 12 0.00000 9.03418 771. RY (26) H 12 0.00000 8.71485 772. RY (27) H 12 0.00000 8.42854 773. RY (28) H 12 0.00000 7.32924 774. RY (29) H 12 0.00000 7.42908 775. RY ( 1) C 13 0.00162 1.97138 776. RY ( 2) C 13 0.00126 1.65642 777. RY ( 3) C 13 0.00053 2.46353 778. RY ( 4) C 13 0.00045 2.63940 779. RY ( 5) C 13 0.00029 2.79116 780. RY ( 6) C 13 0.00024 2.82624 781. RY ( 7) C 13 0.00018 2.91519 782. RY ( 8) C 13 0.00009 4.32425 783. RY ( 9) C 13 0.00007 4.00716 784. RY (10) C 13 0.00005 4.45126 785. RY (11) C 13 0.00004 3.03386 786. RY (12) C 13 0.00003 3.31150 787. RY (13) C 13 0.00002 2.16527 788. RY (14) C 13 0.00002 4.16517 789. RY (15) C 13 0.00001 3.59312 790. RY (16) C 13 0.00001 4.28863 791. RY (17) C 13 0.00001 3.91342 792. RY (18) C 13 0.00001 3.89314 793. RY (19) C 13 0.00001 4.01473 794. RY (20) C 13 0.00000 7.16261 795. RY (21) C 13 0.00000 6.83932 796. RY (22) C 13 0.00000 9.21657 797. RY (23) C 13 0.00000 6.53816 798. RY (24) C 13 0.00000 6.90713 799. RY (25) C 13 0.00000 7.27018 800. RY (26) C 13 0.00000 5.99803 801. RY (27) C 13 0.00000 4.87757 802. RY (28) C 13 0.00000 5.86433 803. RY (29) C 13 0.00000 5.26794 804. RY (30) C 13 0.00000 6.61189 805. RY (31) C 13 0.00000 6.25413 806. RY (32) C 13 0.00000 5.90515 807. RY (33) C 13 0.00000 6.29325 808. RY (34) C 13 0.00000 5.80612 809. RY (35) C 13 0.00000 3.26396 810. RY (36) C 13 0.00000 5.85433 811. RY (37) C 13 0.00000 4.73295 812. RY (38) C 13 0.00000 110.00477 813. RY (39) C 13 0.00000 9.66925 814. RY (40) C 13 0.00000 8.19086 815. RY (41) C 13 0.00000 14.69576 816. RY (42) C 13 0.00000 9.24131 817. RY (43) C 13 0.00000 7.22031 818. RY (44) C 13 0.00000 6.99222 819. RY (45) C 13 0.00000 7.48134 820. RY (46) C 13 0.00000 11.30806 821. RY (47) C 13 0.00000 7.46438 822. RY (48) C 13 0.00000 6.29893 823. RY (49) C 13 0.00000 6.84220 824. RY (50) C 13 0.00000 7.56612 825. RY (51) C 13 0.00000 7.58018 826. RY (52) C 13 0.00000 6.57806 827. RY ( 1) H 14 0.00040 1.01290 828. RY ( 2) H 14 0.00018 3.77061 829. RY ( 3) H 14 0.00014 4.59402 830. RY ( 4) H 14 0.00012 2.22718 831. RY ( 5) H 14 0.00004 3.35556 832. RY ( 6) H 14 0.00002 4.31808 833. RY ( 7) H 14 0.00002 4.64276 834. RY ( 8) H 14 0.00001 5.49026 835. RY ( 9) H 14 0.00001 5.41125 836. RY (10) H 14 0.00000 6.49369 837. RY (11) H 14 0.00000 4.19379 838. RY (12) H 14 0.00000 4.98416 839. RY (13) H 14 0.00000 6.58153 840. RY (14) H 14 0.00000 6.82409 841. RY (15) H 14 0.00000 7.70404 842. RY (16) H 14 0.00000 6.63788 843. RY (17) H 14 0.00000 7.68267 844. RY (18) H 14 0.00000 6.72963 845. RY (19) H 14 0.00000 7.81842 846. RY (20) H 14 0.00000 8.65739 847. RY (21) H 14 0.00000 6.33914 848. RY (22) H 14 0.00000 8.37668 849. RY (23) H 14 0.00000 8.88071 850. RY (24) H 14 0.00000 9.24103 851. RY (25) H 14 0.00000 8.05648 852. RY (26) H 14 0.00000 8.33186 853. RY (27) H 14 0.00000 7.18047 854. RY (28) H 14 0.00000 7.50995 855. RY (29) H 14 0.00000 7.96176 856. RY ( 1) H 15 0.00046 0.72049 857. RY ( 2) H 15 0.00015 3.38326 858. RY ( 3) H 15 0.00013 4.34516 859. RY ( 4) H 15 0.00009 2.59705 860. RY ( 5) H 15 0.00003 3.05377 861. RY ( 6) H 15 0.00002 4.79600 862. RY ( 7) H 15 0.00001 4.93404 863. RY ( 8) H 15 0.00001 2.72860 864. RY ( 9) H 15 0.00001 5.95039 865. RY (10) H 15 0.00000 5.42928 866. RY (11) H 15 0.00000 5.97392 867. RY (12) H 15 0.00000 6.32713 868. RY (13) H 15 0.00000 6.96000 869. RY (14) H 15 0.00000 7.30827 870. RY (15) H 15 0.00000 7.25929 871. RY (16) H 15 0.00000 7.30593 872. RY (17) H 15 0.00000 6.54159 873. RY (18) H 15 0.00000 7.49296 874. RY (19) H 15 0.00000 6.35927 875. RY (20) H 15 0.00000 5.83812 876. RY (21) H 15 0.00000 7.06810 877. RY (22) H 15 0.00000 8.47546 878. RY (23) H 15 0.00000 9.41466 879. RY (24) H 15 0.00000 8.25511 880. RY (25) H 15 0.00000 8.34727 881. RY (26) H 15 0.00000 8.50259 882. RY (27) H 15 0.00000 8.01727 883. RY (28) H 15 0.00000 8.73724 884. RY (29) H 15 0.00000 7.74981 885. RY ( 1) C 16 0.00128 1.17535 886. RY ( 2) C 16 0.00086 2.06402 887. RY ( 3) C 16 0.00069 2.51911 888. RY ( 4) C 16 0.00033 2.58002 889. RY ( 5) C 16 0.00014 2.78047 890. RY ( 6) C 16 0.00008 1.82310 891. RY ( 7) C 16 0.00006 3.76909 892. RY ( 8) C 16 0.00006 2.13160 893. RY ( 9) C 16 0.00003 2.44171 894. RY (10) C 16 0.00003 3.35048 895. RY (11) C 16 0.00002 2.50233 896. RY (12) C 16 0.00002 3.40012 897. RY (13) C 16 0.00001 2.92738 898. RY (14) C 16 0.00001 2.85890 899. RY (15) C 16 0.00001 3.72027 900. RY (16) C 16 0.00001 3.02902 901. RY (17) C 16 0.00000 3.43382 902. RY (18) C 16 0.00000 6.54914 903. RY (19) C 16 0.00000 8.77519 904. RY (20) C 16 0.00000 7.06109 905. RY (21) C 16 0.00000 6.13898 906. RY (22) C 16 0.00000 6.30620 907. RY (23) C 16 0.00000 6.36241 908. RY (24) C 16 0.00000 6.77402 909. RY (25) C 16 0.00000 6.04658 910. RY (26) C 16 0.00000 7.14180 911. RY (27) C 16 0.00000 5.93052 912. RY (28) C 16 0.00000 6.15035 913. RY (29) C 16 0.00000 5.74522 914. RY (30) C 16 0.00000 5.52768 915. RY (31) C 16 0.00000 4.51130 916. RY (32) C 16 0.00000 5.74576 917. RY (33) C 16 0.00000 4.68573 918. RY (34) C 16 0.00000 4.51425 919. RY (35) C 16 0.00000 4.24633 920. RY (36) C 16 0.00000 5.33590 921. RY (37) C 16 0.00000 4.86923 922. RY (38) C 16 0.00000 6.92572 923. RY (39) C 16 0.00000 58.28692 924. RY (40) C 16 0.00000 21.81365 925. RY (41) C 16 0.00000 18.22050 926. RY (42) C 16 0.00000 22.58580 927. RY (43) C 16 0.00000 32.50392 928. RY (44) C 16 0.00000 8.09300 929. RY (45) C 16 0.00000 6.98530 930. RY (46) C 16 0.00000 9.64325 931. RY (47) C 16 0.00000 7.87697 932. RY (48) C 16 0.00000 7.03948 933. RY (49) C 16 0.00000 6.60858 934. RY (50) C 16 0.00000 7.00245 935. RY (51) C 16 0.00000 7.68825 936. RY (52) C 16 0.00000 6.88582 937. RY ( 1) H 17 0.00064 1.09530 938. RY ( 2) H 17 0.00023 3.34863 939. RY ( 3) H 17 0.00014 3.70121 940. RY ( 4) H 17 0.00006 1.91607 941. RY ( 5) H 17 0.00005 2.60627 942. RY ( 6) H 17 0.00002 5.61422 943. RY ( 7) H 17 0.00002 4.24035 944. RY ( 8) H 17 0.00001 4.10399 945. RY ( 9) H 17 0.00001 5.57060 946. RY (10) H 17 0.00000 3.97526 947. RY (11) H 17 0.00000 6.68058 948. RY (12) H 17 0.00000 7.20799 949. RY (13) H 17 0.00000 7.76506 950. RY (14) H 17 0.00000 7.36136 951. RY (15) H 17 0.00000 7.35559 952. RY (16) H 17 0.00000 7.17447 953. RY (17) H 17 0.00000 6.19313 954. RY (18) H 17 0.00000 9.66369 955. RY (19) H 17 0.00000 5.41790 956. RY (20) H 17 0.00000 6.16645 957. RY (21) H 17 0.00000 5.62512 958. RY (22) H 17 0.00000 7.27190 959. RY (23) H 17 0.00000 8.83864 960. RY (24) H 17 0.00000 8.54488 961. RY (25) H 17 0.00000 8.93847 962. RY (26) H 17 0.00000 7.91006 963. RY (27) H 17 0.00000 8.66452 964. RY (28) H 17 0.00000 7.45283 965. RY (29) H 17 0.00000 7.75383 966. RY ( 1) H 18 0.00060 1.48229 967. RY ( 2) H 18 0.00031 2.83797 968. RY ( 3) H 18 0.00018 3.32925 969. RY ( 4) H 18 0.00006 2.68146 970. RY ( 5) H 18 0.00005 1.95397 971. RY ( 6) H 18 0.00003 3.49051 972. RY ( 7) H 18 0.00001 4.38303 973. RY ( 8) H 18 0.00001 5.87368 974. RY ( 9) H 18 0.00000 4.90386 975. RY (10) H 18 0.00000 4.13407 976. RY (11) H 18 0.00000 7.81288 977. RY (12) H 18 0.00000 7.72667 978. RY (13) H 18 0.00000 7.51684 979. RY (14) H 18 0.00000 7.64458 980. RY (15) H 18 0.00000 7.27546 981. RY (16) H 18 0.00000 5.97499 982. RY (17) H 18 0.00000 7.78451 983. RY (18) H 18 0.00000 5.42457 984. RY (19) H 18 0.00000 9.58606 985. RY (20) H 18 0.00000 5.57746 986. RY (21) H 18 0.00000 6.00143 987. RY (22) H 18 0.00000 6.59555 988. RY (23) H 18 0.00000 8.18186 989. RY (24) H 18 0.00000 8.68659 990. RY (25) H 18 0.00000 7.44869 991. RY (26) H 18 0.00000 7.95702 992. RY (27) H 18 0.00000 8.60320 993. RY (28) H 18 0.00000 8.07115 994. RY (29) H 18 0.00000 8.42917 995. RY ( 1) H 19 0.00048 1.02170 996. RY ( 2) H 19 0.00015 4.81541 997. RY ( 3) H 19 0.00012 4.35645 998. RY ( 4) H 19 0.00005 1.46472 999. RY ( 5) H 19 0.00003 2.94087 1000. RY ( 6) H 19 0.00001 2.24065 1001. RY ( 7) H 19 0.00001 3.90360 1002. RY ( 8) H 19 0.00000 6.52013 1003. RY ( 9) H 19 0.00000 7.29857 1004. RY (10) H 19 0.00000 7.97902 1005. RY (11) H 19 0.00000 6.01462 1006. RY (12) H 19 0.00000 7.40737 1007. RY (13) H 19 0.00000 5.52220 1008. RY (14) H 19 0.00000 7.20670 1009. RY (15) H 19 0.00000 6.55404 1010. RY (16) H 19 0.00000 7.57092 1011. RY (17) H 19 0.00000 7.18917 1012. RY (18) H 19 0.00000 5.96032 1013. RY (19) H 19 0.00000 6.98798 1014. RY (20) H 19 0.00000 7.23708 1015. RY (21) H 19 0.00000 4.93176 1016. RY (22) H 19 0.00000 5.10589 1017. RY (23) H 19 0.00000 5.77084 1018. RY (24) H 19 0.00000 8.46079 1019. RY (25) H 19 0.00000 9.86575 1020. RY (26) H 19 0.00000 8.11688 1021. RY (27) H 19 0.00000 8.83551 1022. RY (28) H 19 0.00000 8.33271 1023. RY (29) H 19 0.00000 7.42050 1024. RY ( 1) C 20 0.00109 1.60461 1025. RY ( 2) C 20 0.00082 1.48942 1026. RY ( 3) C 20 0.00062 1.39445 1027. RY ( 4) C 20 0.00040 2.16539 1028. RY ( 5) C 20 0.00014 2.82193 1029. RY ( 6) C 20 0.00011 1.76103 1030. RY ( 7) C 20 0.00007 2.76305 1031. RY ( 8) C 20 0.00007 2.38947 1032. RY ( 9) C 20 0.00005 3.62552 1033. RY (10) C 20 0.00003 3.25769 1034. RY (11) C 20 0.00002 2.85709 1035. RY (12) C 20 0.00001 2.60818 1036. RY (13) C 20 0.00001 2.28311 1037. RY (14) C 20 0.00001 3.73708 1038. RY (15) C 20 0.00001 3.82580 1039. RY (16) C 20 0.00000 4.17752 1040. RY (17) C 20 0.00000 3.86348 1041. RY (18) C 20 0.00000 7.28682 1042. RY (19) C 20 0.00000 6.37022 1043. RY (20) C 20 0.00000 6.95028 1044. RY (21) C 20 0.00000 5.80886 1045. RY (22) C 20 0.00000 5.91633 1046. RY (23) C 20 0.00000 6.21378 1047. RY (24) C 20 0.00000 4.85120 1048. RY (25) C 20 0.00000 6.62170 1049. RY (26) C 20 0.00000 8.20999 1050. RY (27) C 20 0.00000 8.09016 1051. RY (28) C 20 0.00000 5.46024 1052. RY (29) C 20 0.00000 6.00433 1053. RY (30) C 20 0.00000 5.55820 1054. RY (31) C 20 0.00000 6.79632 1055. RY (32) C 20 0.00000 4.78888 1056. RY (33) C 20 0.00000 5.64985 1057. RY (34) C 20 0.00000 5.52582 1058. RY (35) C 20 0.00000 5.63613 1059. RY (36) C 20 0.00000 4.75268 1060. RY (37) C 20 0.00000 4.21911 1061. RY (38) C 20 0.00000 4.87618 1062. RY (39) C 20 0.00000 92.25779 1063. RY (40) C 20 0.00000 10.18353 1064. RY (41) C 20 0.00000 19.89317 1065. RY (42) C 20 0.00000 6.58412 1066. RY (43) C 20 0.00000 8.77886 1067. RY (44) C 20 0.00000 7.65385 1068. RY (45) C 20 0.00000 12.99627 1069. RY (46) C 20 0.00000 20.78488 1070. RY (47) C 20 0.00000 7.54170 1071. RY (48) C 20 0.00000 7.44346 1072. RY (49) C 20 0.00000 7.15842 1073. RY (50) C 20 0.00000 7.35050 1074. RY (51) C 20 0.00000 7.15210 1075. RY (52) C 20 0.00000 6.76601 1076. RY ( 1) H 21 0.00051 1.03114 1077. RY ( 2) H 21 0.00022 3.33793 1078. RY ( 3) H 21 0.00014 2.93111 1079. RY ( 4) H 21 0.00009 2.86746 1080. RY ( 5) H 21 0.00007 2.44951 1081. RY ( 6) H 21 0.00002 4.43519 1082. RY ( 7) H 21 0.00002 5.52997 1083. RY ( 8) H 21 0.00001 3.80248 1084. RY ( 9) H 21 0.00001 5.60227 1085. RY (10) H 21 0.00000 4.18941 1086. RY (11) H 21 0.00000 7.62609 1087. RY (12) H 21 0.00000 7.48249 1088. RY (13) H 21 0.00000 7.23622 1089. RY (14) H 21 0.00000 6.77905 1090. RY (15) H 21 0.00000 7.20182 1091. RY (16) H 21 0.00000 6.25790 1092. RY (17) H 21 0.00000 6.86149 1093. RY (18) H 21 0.00000 7.26852 1094. RY (19) H 21 0.00000 9.43125 1095. RY (20) H 21 0.00000 5.78191 1096. RY (21) H 21 0.00000 5.05983 1097. RY (22) H 21 0.00000 6.76827 1098. RY (23) H 21 0.00000 8.58644 1099. RY (24) H 21 0.00000 9.48614 1100. RY (25) H 21 0.00000 8.44049 1101. RY (26) H 21 0.00000 8.72083 1102. RY (27) H 21 0.00000 7.50819 1103. RY (28) H 21 0.00000 8.17896 1104. RY (29) H 21 0.00000 7.43564 1105. RY ( 1) H 22 0.00110 0.93477 1106. RY ( 2) H 22 0.00027 2.73098 1107. RY ( 3) H 22 0.00022 2.09038 1108. RY ( 4) H 22 0.00011 3.22850 1109. RY ( 5) H 22 0.00005 3.41843 1110. RY ( 6) H 22 0.00004 4.77034 1111. RY ( 7) H 22 0.00002 4.55299 1112. RY ( 8) H 22 0.00001 4.18050 1113. RY ( 9) H 22 0.00001 5.95162 1114. RY (10) H 22 0.00000 4.79952 1115. RY (11) H 22 0.00000 4.98460 1116. RY (12) H 22 0.00000 7.12552 1117. RY (13) H 22 0.00000 7.11224 1118. RY (14) H 22 0.00000 7.45772 1119. RY (15) H 22 0.00000 7.72968 1120. RY (16) H 22 0.00000 7.33681 1121. RY (17) H 22 0.00000 7.32939 1122. RY (18) H 22 0.00000 11.06823 1123. RY (19) H 22 0.00000 4.19176 1124. RY (20) H 22 0.00000 5.78503 1125. RY (21) H 22 0.00000 5.36188 1126. RY (22) H 22 0.00000 8.96367 1127. RY (23) H 22 0.00000 8.78899 1128. RY (24) H 22 0.00000 8.31042 1129. RY (25) H 22 0.00000 7.96590 1130. RY (26) H 22 0.00000 7.97978 1131. RY (27) H 22 0.00000 7.68560 1132. RY (28) H 22 0.00000 8.74013 1133. RY (29) H 22 0.00000 7.68714 1134. RY ( 1) H 23 0.00052 0.99212 1135. RY ( 2) H 23 0.00015 4.64095 1136. RY ( 3) H 23 0.00012 4.07801 1137. RY ( 4) H 23 0.00005 1.52220 1138. RY ( 5) H 23 0.00004 2.42957 1139. RY ( 6) H 23 0.00001 2.14309 1140. RY ( 7) H 23 0.00001 3.66327 1141. RY ( 8) H 23 0.00000 6.71331 1142. RY ( 9) H 23 0.00000 7.45703 1143. RY (10) H 23 0.00000 7.50134 1144. RY (11) H 23 0.00000 6.56917 1145. RY (12) H 23 0.00000 6.55075 1146. RY (13) H 23 0.00000 6.22652 1147. RY (14) H 23 0.00000 7.17425 1148. RY (15) H 23 0.00000 7.81137 1149. RY (16) H 23 0.00000 6.78835 1150. RY (17) H 23 0.00000 7.18262 1151. RY (18) H 23 0.00000 6.26755 1152. RY (19) H 23 0.00000 7.92023 1153. RY (20) H 23 0.00000 6.26267 1154. RY (21) H 23 0.00000 5.35258 1155. RY (22) H 23 0.00000 5.05126 1156. RY (23) H 23 0.00000 5.82537 1157. RY (24) H 23 0.00000 8.58658 1158. RY (25) H 23 0.00000 9.40527 1159. RY (26) H 23 0.00000 8.19154 1160. RY (27) H 23 0.00000 7.82577 1161. RY (28) H 23 0.00000 8.44120 1162. RY (29) H 23 0.00000 8.66444 1163. RY ( 1) C 24 0.00202 2.09533 1164. RY ( 2) C 24 0.00138 1.98659 1165. RY ( 3) C 24 0.00105 2.46781 1166. RY ( 4) C 24 0.00060 2.08269 1167. RY ( 5) C 24 0.00034 3.09115 1168. RY ( 6) C 24 0.00032 3.38857 1169. RY ( 7) C 24 0.00017 2.90858 1170. RY ( 8) C 24 0.00009 3.06733 1171. RY ( 9) C 24 0.00008 2.95213 1172. RY (10) C 24 0.00006 4.09900 1173. RY (11) C 24 0.00004 3.26522 1174. RY (12) C 24 0.00003 3.55282 1175. RY (13) C 24 0.00002 3.22899 1176. RY (14) C 24 0.00002 3.56762 1177. RY (15) C 24 0.00002 3.68719 1178. RY (16) C 24 0.00001 3.21355 1179. RY (17) C 24 0.00001 4.00524 1180. RY (18) C 24 0.00001 4.41641 1181. RY (19) C 24 0.00001 3.97828 1182. RY (20) C 24 0.00001 4.45175 1183. RY (21) C 24 0.00000 3.15892 1184. RY (22) C 24 0.00000 7.41049 1185. RY (23) C 24 0.00000 7.14670 1186. RY (24) C 24 0.00000 6.65332 1187. RY (25) C 24 0.00000 6.63938 1188. RY (26) C 24 0.00000 5.77768 1189. RY (27) C 24 0.00000 7.21906 1190. RY (28) C 24 0.00000 5.89749 1191. RY (29) C 24 0.00000 6.46274 1192. RY (30) C 24 0.00000 6.15281 1193. RY (31) C 24 0.00000 6.51211 1194. RY (32) C 24 0.00000 5.79928 1195. RY (33) C 24 0.00000 6.31170 1196. RY (34) C 24 0.00000 6.47134 1197. RY (35) C 24 0.00000 5.14903 1198. RY (36) C 24 0.00000 4.57312 1199. RY (37) C 24 0.00000 111.00200 1200. RY (38) C 24 0.00000 7.77005 1201. RY (39) C 24 0.00000 15.21846 1202. RY (40) C 24 0.00000 9.90251 1203. RY (41) C 24 0.00000 8.47507 1204. RY (42) C 24 0.00000 8.76004 1205. RY (43) C 24 0.00000 9.16865 1206. RY (44) C 24 0.00000 7.20960 1207. RY (45) C 24 0.00000 7.54337 1208. RY (46) C 24 0.00000 7.29269 1209. RY (47) C 24 0.00000 6.04578 1210. RY (48) C 24 0.00000 7.75338 1211. RY (49) C 24 0.00000 8.48566 1212. RY (50) C 24 0.00000 6.88792 1213. RY (51) C 24 0.00000 7.17093 1214. RY (52) C 24 0.00000 8.74126 1215. RY ( 1) H 25 0.00088 1.61625 1216. RY ( 2) H 25 0.00026 2.99094 1217. RY ( 3) H 25 0.00020 3.54267 1218. RY ( 4) H 25 0.00007 1.53452 1219. RY ( 5) H 25 0.00005 3.09947 1220. RY ( 6) H 25 0.00003 4.91668 1221. RY ( 7) H 25 0.00002 6.13869 1222. RY ( 8) H 25 0.00002 4.87645 1223. RY ( 9) H 25 0.00001 5.35856 1224. RY (10) H 25 0.00001 4.86160 1225. RY (11) H 25 0.00001 4.18685 1226. RY (12) H 25 0.00000 5.29845 1227. RY (13) H 25 0.00000 5.65706 1228. RY (14) H 25 0.00000 7.25564 1229. RY (15) H 25 0.00000 7.90818 1230. RY (16) H 25 0.00000 8.12850 1231. RY (17) H 25 0.00000 7.94427 1232. RY (18) H 25 0.00000 7.78465 1233. RY (19) H 25 0.00000 4.31278 1234. RY (20) H 25 0.00000 9.85439 1235. RY (21) H 25 0.00000 8.43916 1236. RY (22) H 25 0.00000 8.18796 1237. RY (23) H 25 0.00000 8.74557 1238. RY (24) H 25 0.00000 8.22754 1239. RY (25) H 25 0.00000 8.28746 1240. RY (26) H 25 0.00000 7.38951 1241. RY (27) H 25 0.00000 8.26622 1242. RY (28) H 25 0.00000 7.72532 1243. RY (29) H 25 0.00000 7.36017 1244. RY ( 1) H 26 0.00050 0.89169 1245. RY ( 2) H 26 0.00016 4.04007 1246. RY ( 3) H 26 0.00013 4.38290 1247. RY ( 4) H 26 0.00007 2.18866 1248. RY ( 5) H 26 0.00004 2.54684 1249. RY ( 6) H 26 0.00002 2.82615 1250. RY ( 7) H 26 0.00001 5.72374 1251. RY ( 8) H 26 0.00001 4.78049 1252. RY ( 9) H 26 0.00001 5.85212 1253. RY (10) H 26 0.00000 4.62101 1254. RY (11) H 26 0.00000 7.65890 1255. RY (12) H 26 0.00000 6.43617 1256. RY (13) H 26 0.00000 7.44940 1257. RY (14) H 26 0.00000 6.19866 1258. RY (15) H 26 0.00000 7.04816 1259. RY (16) H 26 0.00000 6.89773 1260. RY (17) H 26 0.00000 6.06437 1261. RY (18) H 26 0.00000 8.43750 1262. RY (19) H 26 0.00000 6.88780 1263. RY (20) H 26 0.00000 5.85321 1264. RY (21) H 26 0.00000 8.24087 1265. RY (22) H 26 0.00000 5.18213 1266. RY (23) H 26 0.00000 9.08279 1267. RY (24) H 26 0.00000 9.20916 1268. RY (25) H 26 0.00000 8.92676 1269. RY (26) H 26 0.00000 9.06746 1270. RY (27) H 26 0.00000 8.08620 1271. RY (28) H 26 0.00000 7.65699 1272. RY (29) H 26 0.00000 7.15196 1273. RY ( 1) C 27 0.00159 2.58594 1274. RY ( 2) C 27 0.00112 1.68610 1275. RY ( 3) C 27 0.00098 2.22963 1276. RY ( 4) C 27 0.00051 2.16477 1277. RY ( 5) C 27 0.00030 3.09326 1278. RY ( 6) C 27 0.00029 3.30345 1279. RY ( 7) C 27 0.00019 3.13960 1280. RY ( 8) C 27 0.00010 4.39680 1281. RY ( 9) C 27 0.00008 3.43301 1282. RY (10) C 27 0.00005 4.11267 1283. RY (11) C 27 0.00004 3.46916 1284. RY (12) C 27 0.00003 3.69460 1285. RY (13) C 27 0.00002 3.34068 1286. RY (14) C 27 0.00002 2.73736 1287. RY (15) C 27 0.00001 4.05937 1288. RY (16) C 27 0.00001 3.61736 1289. RY (17) C 27 0.00001 4.01910 1290. RY (18) C 27 0.00001 3.82452 1291. RY (19) C 27 0.00000 4.56772 1292. RY (20) C 27 0.00000 3.73780 1293. RY (21) C 27 0.00000 6.56518 1294. RY (22) C 27 0.00000 6.65895 1295. RY (23) C 27 0.00000 6.80839 1296. RY (24) C 27 0.00000 7.70725 1297. RY (25) C 27 0.00000 6.91107 1298. RY (26) C 27 0.00000 6.37126 1299. RY (27) C 27 0.00000 5.18719 1300. RY (28) C 27 0.00000 5.02030 1301. RY (29) C 27 0.00000 6.71764 1302. RY (30) C 27 0.00000 5.45717 1303. RY (31) C 27 0.00000 5.17808 1304. RY (32) C 27 0.00000 6.43798 1305. RY (33) C 27 0.00000 5.48610 1306. RY (34) C 27 0.00000 6.41206 1307. RY (35) C 27 0.00000 6.33278 1308. RY (36) C 27 0.00000 3.97551 1309. RY (37) C 27 0.00000 4.77936 1310. RY (38) C 27 0.00000 112.13442 1311. RY (39) C 27 0.00000 7.09343 1312. RY (40) C 27 0.00000 8.08991 1313. RY (41) C 27 0.00000 12.57428 1314. RY (42) C 27 0.00000 8.30798 1315. RY (43) C 27 0.00000 8.48616 1316. RY (44) C 27 0.00000 7.18937 1317. RY (45) C 27 0.00000 9.82624 1318. RY (46) C 27 0.00000 8.10356 1319. RY (47) C 27 0.00000 7.18417 1320. RY (48) C 27 0.00000 10.13903 1321. RY (49) C 27 0.00000 6.84621 1322. RY (50) C 27 0.00000 8.14311 1323. RY (51) C 27 0.00000 6.05163 1324. RY (52) C 27 0.00000 10.39251 1325. RY ( 1) H 28 0.00039 1.23324 1326. RY ( 2) H 28 0.00019 3.70148 1327. RY ( 3) H 28 0.00014 4.35365 1328. RY ( 4) H 28 0.00013 2.30043 1329. RY ( 5) H 28 0.00004 3.45857 1330. RY ( 6) H 28 0.00002 4.46613 1331. RY ( 7) H 28 0.00002 4.81649 1332. RY ( 8) H 28 0.00001 5.42863 1333. RY ( 9) H 28 0.00001 5.22231 1334. RY (10) H 28 0.00000 6.62123 1335. RY (11) H 28 0.00000 4.06427 1336. RY (12) H 28 0.00000 4.88630 1337. RY (13) H 28 0.00000 7.25378 1338. RY (14) H 28 0.00000 7.27855 1339. RY (15) H 28 0.00000 7.70593 1340. RY (16) H 28 0.00000 8.07019 1341. RY (17) H 28 0.00000 6.73060 1342. RY (18) H 28 0.00000 6.93068 1343. RY (19) H 28 0.00000 6.59817 1344. RY (20) H 28 0.00000 8.48302 1345. RY (21) H 28 0.00000 6.69835 1346. RY (22) H 28 0.00000 8.38329 1347. RY (23) H 28 0.00000 9.09887 1348. RY (24) H 28 0.00000 8.79580 1349. RY (25) H 28 0.00000 9.30630 1350. RY (26) H 28 0.00000 6.91225 1351. RY (27) H 28 0.00000 7.34773 1352. RY (28) H 28 0.00000 7.39688 1353. RY (29) H 28 0.00000 7.67964 1354. RY ( 1) H 29 0.00042 0.86182 1355. RY ( 2) H 29 0.00016 3.25423 1356. RY ( 3) H 29 0.00013 4.30166 1357. RY ( 4) H 29 0.00009 2.43117 1358. RY ( 5) H 29 0.00003 3.13444 1359. RY ( 6) H 29 0.00001 4.88571 1360. RY ( 7) H 29 0.00001 4.94218 1361. RY ( 8) H 29 0.00001 3.65462 1362. RY ( 9) H 29 0.00001 5.86290 1363. RY (10) H 29 0.00000 4.38021 1364. RY (11) H 29 0.00000 5.90863 1365. RY (12) H 29 0.00000 6.82699 1366. RY (13) H 29 0.00000 7.48067 1367. RY (14) H 29 0.00000 6.15550 1368. RY (15) H 29 0.00000 7.10908 1369. RY (16) H 29 0.00000 7.75251 1370. RY (17) H 29 0.00000 7.78234 1371. RY (18) H 29 0.00000 6.14657 1372. RY (19) H 29 0.00000 6.64632 1373. RY (20) H 29 0.00000 4.99511 1374. RY (21) H 29 0.00000 6.90361 1375. RY (22) H 29 0.00000 9.76997 1376. RY (23) H 29 0.00000 9.45330 1377. RY (24) H 29 0.00000 8.54674 1378. RY (25) H 29 0.00000 7.66961 1379. RY (26) H 29 0.00000 8.08687 1380. RY (27) H 29 0.00000 8.62482 1381. RY (28) H 29 0.00000 8.85593 1382. RY (29) H 29 0.00000 7.58192 1383. RY ( 1) C 30 0.00145 1.78679 1384. RY ( 2) C 30 0.00133 2.03635 1385. RY ( 3) C 30 0.00074 2.17595 1386. RY ( 4) C 30 0.00052 2.31949 1387. RY ( 5) C 30 0.00031 2.96095 1388. RY ( 6) C 30 0.00020 3.16866 1389. RY ( 7) C 30 0.00014 2.81050 1390. RY ( 8) C 30 0.00009 2.82088 1391. RY ( 9) C 30 0.00007 2.85314 1392. RY (10) C 30 0.00007 3.52343 1393. RY (11) C 30 0.00004 3.26182 1394. RY (12) C 30 0.00004 3.41599 1395. RY (13) C 30 0.00002 3.32046 1396. RY (14) C 30 0.00002 3.80426 1397. RY (15) C 30 0.00001 3.65446 1398. RY (16) C 30 0.00001 3.92017 1399. RY (17) C 30 0.00001 4.24860 1400. RY (18) C 30 0.00001 4.43436 1401. RY (19) C 30 0.00000 4.31456 1402. RY (20) C 30 0.00001 3.53109 1403. RY (21) C 30 0.00000 7.62340 1404. RY (22) C 30 0.00000 9.86865 1405. RY (23) C 30 0.00000 6.05169 1406. RY (24) C 30 0.00000 6.81030 1407. RY (25) C 30 0.00000 5.68613 1408. RY (26) C 30 0.00000 6.61690 1409. RY (27) C 30 0.00000 6.47987 1410. RY (28) C 30 0.00000 6.58288 1411. RY (29) C 30 0.00000 5.61368 1412. RY (30) C 30 0.00000 6.63514 1413. RY (31) C 30 0.00000 6.42376 1414. RY (32) C 30 0.00000 7.71564 1415. RY (33) C 30 0.00000 5.70812 1416. RY (34) C 30 0.00000 5.83915 1417. RY (35) C 30 0.00000 4.45260 1418. RY (36) C 30 0.00000 3.92935 1419. RY (37) C 30 0.00000 5.77241 1420. RY (38) C 30 0.00000 94.41681 1421. RY (39) C 30 0.00000 31.09284 1422. RY (40) C 30 0.00000 7.23209 1423. RY (41) C 30 0.00000 9.75249 1424. RY (42) C 30 0.00000 7.48269 1425. RY (43) C 30 0.00000 9.70766 1426. RY (44) C 30 0.00000 8.55112 1427. RY (45) C 30 0.00000 9.01832 1428. RY (46) C 30 0.00000 6.76278 1429. RY (47) C 30 0.00000 7.25098 1430. RY (48) C 30 0.00000 8.36951 1431. RY (49) C 30 0.00000 6.99177 1432. RY (50) C 30 0.00000 6.78881 1433. RY (51) C 30 0.00000 6.78343 1434. RY (52) C 30 0.00000 8.40254 1435. RY ( 1) H 31 0.00087 1.29619 1436. RY ( 2) H 31 0.00022 3.16219 1437. RY ( 3) H 31 0.00016 3.78416 1438. RY ( 4) H 31 0.00008 2.09380 1439. RY ( 5) H 31 0.00004 4.43872 1440. RY ( 6) H 31 0.00004 4.46602 1441. RY ( 7) H 31 0.00003 4.60886 1442. RY ( 8) H 31 0.00002 5.55736 1443. RY ( 9) H 31 0.00001 4.84717 1444. RY (10) H 31 0.00001 4.90121 1445. RY (11) H 31 0.00000 7.11465 1446. RY (12) H 31 0.00000 4.29611 1447. RY (13) H 31 0.00000 4.27182 1448. RY (14) H 31 0.00000 6.67849 1449. RY (15) H 31 0.00000 8.07598 1450. RY (16) H 31 0.00000 7.58589 1451. RY (17) H 31 0.00000 6.81363 1452. RY (18) H 31 0.00000 8.75892 1453. RY (19) H 31 0.00000 6.65922 1454. RY (20) H 31 0.00000 7.95588 1455. RY (21) H 31 0.00000 8.20089 1456. RY (22) H 31 0.00000 8.71703 1457. RY (23) H 31 0.00000 9.18911 1458. RY (24) H 31 0.00000 7.61511 1459. RY (25) H 31 0.00000 8.22120 1460. RY (26) H 31 0.00000 7.55273 1461. RY (27) H 31 0.00000 9.14991 1462. RY (28) H 31 0.00000 6.53157 1463. RY (29) H 31 0.00000 8.15087 1464. RY ( 1) H 32 0.00059 0.73577 1465. RY ( 2) H 32 0.00016 4.09721 1466. RY ( 3) H 32 0.00012 4.40992 1467. RY ( 4) H 32 0.00007 2.14439 1468. RY ( 5) H 32 0.00004 2.36747 1469. RY ( 6) H 32 0.00002 2.43616 1470. RY ( 7) H 32 0.00001 6.11482 1471. RY ( 8) H 32 0.00001 5.22064 1472. RY ( 9) H 32 0.00001 5.61184 1473. RY (10) H 32 0.00000 4.76024 1474. RY (11) H 32 0.00000 7.15728 1475. RY (12) H 32 0.00000 6.74354 1476. RY (13) H 32 0.00000 7.26171 1477. RY (14) H 32 0.00000 5.88026 1478. RY (15) H 32 0.00000 7.47961 1479. RY (16) H 32 0.00000 6.92922 1480. RY (17) H 32 0.00000 7.12871 1481. RY (18) H 32 0.00000 6.59460 1482. RY (19) H 32 0.00000 7.10146 1483. RY (20) H 32 0.00000 7.53338 1484. RY (21) H 32 0.00000 6.02643 1485. RY (22) H 32 0.00000 6.33638 1486. RY (23) H 32 0.00000 9.09295 1487. RY (24) H 32 0.00000 9.02687 1488. RY (25) H 32 0.00000 9.41237 1489. RY (26) H 32 0.00000 7.98528 1490. RY (27) H 32 0.00000 9.17740 1491. RY (28) H 32 0.00000 6.57899 1492. RY (29) H 32 0.00000 7.81694 1493. RY ( 1) C 33 0.00150 1.98755 1494. RY ( 2) C 33 0.00126 1.59149 1495. RY ( 3) C 33 0.00058 2.70117 1496. RY ( 4) C 33 0.00044 2.70870 1497. RY ( 5) C 33 0.00027 2.77562 1498. RY ( 6) C 33 0.00025 2.87034 1499. RY ( 7) C 33 0.00018 3.11603 1500. RY ( 8) C 33 0.00008 3.97516 1501. RY ( 9) C 33 0.00008 4.39380 1502. RY (10) C 33 0.00005 3.72202 1503. RY (11) C 33 0.00004 3.78550 1504. RY (12) C 33 0.00003 2.71717 1505. RY (13) C 33 0.00002 3.60952 1506. RY (14) C 33 0.00002 3.13667 1507. RY (15) C 33 0.00002 3.67527 1508. RY (16) C 33 0.00001 4.51667 1509. RY (17) C 33 0.00001 3.82997 1510. RY (18) C 33 0.00001 3.66309 1511. RY (19) C 33 0.00001 3.64153 1512. RY (20) C 33 0.00000 5.02989 1513. RY (21) C 33 0.00000 12.18754 1514. RY (22) C 33 0.00000 6.08450 1515. RY (23) C 33 0.00000 6.21346 1516. RY (24) C 33 0.00000 6.34630 1517. RY (25) C 33 0.00000 6.68014 1518. RY (26) C 33 0.00000 5.95630 1519. RY (27) C 33 0.00000 6.30502 1520. RY (28) C 33 0.00000 5.53594 1521. RY (29) C 33 0.00000 5.19794 1522. RY (30) C 33 0.00000 6.25483 1523. RY (31) C 33 0.00000 6.00965 1524. RY (32) C 33 0.00000 5.90223 1525. RY (33) C 33 0.00000 5.91970 1526. RY (34) C 33 0.00000 4.99764 1527. RY (35) C 33 0.00000 6.12019 1528. RY (36) C 33 0.00000 4.56543 1529. RY (37) C 33 0.00000 6.75994 1530. RY (38) C 33 0.00000 114.66737 1531. RY (39) C 33 0.00000 7.22663 1532. RY (40) C 33 0.00000 7.52746 1533. RY (41) C 33 0.00000 9.25044 1534. RY (42) C 33 0.00000 6.59609 1535. RY (43) C 33 0.00000 10.73777 1536. RY (44) C 33 0.00000 7.98369 1537. RY (45) C 33 0.00000 10.16455 1538. RY (46) C 33 0.00000 8.17882 1539. RY (47) C 33 0.00000 8.21268 1540. RY (48) C 33 0.00000 6.65393 1541. RY (49) C 33 0.00000 8.05120 1542. RY (50) C 33 0.00000 7.13717 1543. RY (51) C 33 0.00000 6.94223 1544. RY (52) C 33 0.00000 6.89495 1545. RY ( 1) H 34 0.00041 1.08116 1546. RY ( 2) H 34 0.00019 3.75421 1547. RY ( 3) H 34 0.00014 4.48330 1548. RY ( 4) H 34 0.00012 2.29887 1549. RY ( 5) H 34 0.00004 3.21300 1550. RY ( 6) H 34 0.00002 4.51127 1551. RY ( 7) H 34 0.00002 4.80781 1552. RY ( 8) H 34 0.00001 5.33364 1553. RY ( 9) H 34 0.00001 5.20711 1554. RY (10) H 34 0.00000 5.17753 1555. RY (11) H 34 0.00000 6.73278 1556. RY (12) H 34 0.00000 3.89366 1557. RY (13) H 34 0.00000 6.80082 1558. RY (14) H 34 0.00000 6.87767 1559. RY (15) H 34 0.00000 7.70483 1560. RY (16) H 34 0.00000 6.74334 1561. RY (17) H 34 0.00000 6.83678 1562. RY (18) H 34 0.00000 7.70952 1563. RY (19) H 34 0.00000 7.23357 1564. RY (20) H 34 0.00000 8.23310 1565. RY (21) H 34 0.00000 6.55197 1566. RY (22) H 34 0.00000 8.48311 1567. RY (23) H 34 0.00000 9.05875 1568. RY (24) H 34 0.00000 8.72231 1569. RY (25) H 34 0.00000 9.17293 1570. RY (26) H 34 0.00000 7.71550 1571. RY (27) H 34 0.00000 6.91473 1572. RY (28) H 34 0.00000 7.58713 1573. RY (29) H 34 0.00000 7.93970 1574. RY ( 1) H 35 0.00038 0.85476 1575. RY ( 2) H 35 0.00015 3.37799 1576. RY ( 3) H 35 0.00013 4.36035 1577. RY ( 4) H 35 0.00009 2.46921 1578. RY ( 5) H 35 0.00003 3.47088 1579. RY ( 6) H 35 0.00001 4.69950 1580. RY ( 7) H 35 0.00001 4.19867 1581. RY ( 8) H 35 0.00001 3.74932 1582. RY ( 9) H 35 0.00001 5.78291 1583. RY (10) H 35 0.00000 6.20983 1584. RY (11) H 35 0.00000 5.24243 1585. RY (12) H 35 0.00000 6.12197 1586. RY (13) H 35 0.00000 7.31878 1587. RY (14) H 35 0.00000 6.97164 1588. RY (15) H 35 0.00000 7.78848 1589. RY (16) H 35 0.00000 7.41949 1590. RY (17) H 35 0.00000 7.54196 1591. RY (18) H 35 0.00000 5.69421 1592. RY (19) H 35 0.00000 6.57597 1593. RY (20) H 35 0.00000 5.34255 1594. RY (21) H 35 0.00000 5.60692 1595. RY (22) H 35 0.00000 9.97332 1596. RY (23) H 35 0.00000 9.45965 1597. RY (24) H 35 0.00000 8.74363 1598. RY (25) H 35 0.00000 8.06721 1599. RY (26) H 35 0.00000 8.17324 1600. RY (27) H 35 0.00000 8.36606 1601. RY (28) H 35 0.00000 8.65480 1602. RY (29) H 35 0.00000 7.45470 1603. RY ( 1) C 36 0.00113 1.37272 1604. RY ( 2) C 36 0.00089 1.97908 1605. RY ( 3) C 36 0.00075 2.44825 1606. RY ( 4) C 36 0.00032 2.69149 1607. RY ( 5) C 36 0.00012 2.52506 1608. RY ( 6) C 36 0.00008 1.91281 1609. RY ( 7) C 36 0.00007 2.56831 1610. RY ( 8) C 36 0.00005 3.26936 1611. RY ( 9) C 36 0.00004 2.56184 1612. RY (10) C 36 0.00003 2.95845 1613. RY (11) C 36 0.00002 2.84227 1614. RY (12) C 36 0.00002 3.04236 1615. RY (13) C 36 0.00001 3.34688 1616. RY (14) C 36 0.00001 3.06338 1617. RY (15) C 36 0.00001 3.18313 1618. RY (16) C 36 0.00001 3.36011 1619. RY (17) C 36 0.00000 4.40256 1620. RY (18) C 36 0.00000 4.33534 1621. RY (19) C 36 0.00000 6.53902 1622. RY (20) C 36 0.00000 6.11074 1623. RY (21) C 36 0.00000 6.45248 1624. RY (22) C 36 0.00000 8.39765 1625. RY (23) C 36 0.00000 5.80856 1626. RY (24) C 36 0.00000 7.41247 1627. RY (25) C 36 0.00000 6.16679 1628. RY (26) C 36 0.00000 6.11520 1629. RY (27) C 36 0.00000 7.20332 1630. RY (28) C 36 0.00000 6.99514 1631. RY (29) C 36 0.00000 5.96802 1632. RY (30) C 36 0.00000 5.76316 1633. RY (31) C 36 0.00000 5.10013 1634. RY (32) C 36 0.00000 5.79191 1635. RY (33) C 36 0.00000 4.25344 1636. RY (34) C 36 0.00000 4.82383 1637. RY (35) C 36 0.00000 6.15775 1638. RY (36) C 36 0.00000 3.77460 1639. RY (37) C 36 0.00000 4.54358 1640. RY (38) C 36 0.00000 6.39836 1641. RY (39) C 36 0.00000 76.87840 1642. RY (40) C 36 0.00000 28.39068 1643. RY (41) C 36 0.00000 7.49968 1644. RY (42) C 36 0.00000 23.36086 1645. RY (43) C 36 0.00000 7.64491 1646. RY (44) C 36 0.00000 15.75303 1647. RY (45) C 36 0.00000 8.47145 1648. RY (46) C 36 0.00000 6.75206 1649. RY (47) C 36 0.00000 7.53192 1650. RY (48) C 36 0.00000 10.48016 1651. RY (49) C 36 0.00000 6.79984 1652. RY (50) C 36 0.00000 6.83533 1653. RY (51) C 36 0.00000 7.91724 1654. RY (52) C 36 0.00000 6.91932 1655. RY ( 1) H 37 0.00048 1.06861 1656. RY ( 2) H 37 0.00015 4.77638 1657. RY ( 3) H 37 0.00012 4.35020 1658. RY ( 4) H 37 0.00005 1.51602 1659. RY ( 5) H 37 0.00003 2.89431 1660. RY ( 6) H 37 0.00001 2.39875 1661. RY ( 7) H 37 0.00001 3.65778 1662. RY ( 8) H 37 0.00000 6.41740 1663. RY ( 9) H 37 0.00000 7.69997 1664. RY (10) H 37 0.00000 7.06100 1665. RY (11) H 37 0.00000 6.34232 1666. RY (12) H 37 0.00000 6.60673 1667. RY (13) H 37 0.00000 6.60137 1668. RY (14) H 37 0.00000 6.90846 1669. RY (15) H 37 0.00000 7.22396 1670. RY (16) H 37 0.00000 6.73906 1671. RY (17) H 37 0.00000 6.75099 1672. RY (18) H 37 0.00000 6.90975 1673. RY (19) H 37 0.00000 7.96220 1674. RY (20) H 37 0.00000 6.98276 1675. RY (21) H 37 0.00000 4.37158 1676. RY (22) H 37 0.00000 4.88380 1677. RY (23) H 37 0.00000 5.58497 1678. RY (24) H 37 0.00000 9.57415 1679. RY (25) H 37 0.00000 8.84294 1680. RY (26) H 37 0.00000 8.65736 1681. RY (27) H 37 0.00000 7.93124 1682. RY (28) H 37 0.00000 7.67949 1683. RY (29) H 37 0.00000 8.69246 1684. RY ( 1) H 38 0.00039 1.32255 1685. RY ( 2) H 38 0.00024 3.36645 1686. RY ( 3) H 38 0.00015 3.71159 1687. RY ( 4) H 38 0.00007 1.48885 1688. RY ( 5) H 38 0.00006 2.82682 1689. RY ( 6) H 38 0.00002 3.80850 1690. RY ( 7) H 38 0.00001 4.93987 1691. RY ( 8) H 38 0.00001 5.42127 1692. RY ( 9) H 38 0.00001 4.79891 1693. RY (10) H 38 0.00000 7.54126 1694. RY (11) H 38 0.00000 7.25907 1695. RY (12) H 38 0.00000 7.96494 1696. RY (13) H 38 0.00000 6.85471 1697. RY (14) H 38 0.00000 7.55468 1698. RY (15) H 38 0.00000 5.98282 1699. RY (16) H 38 0.00000 7.23891 1700. RY (17) H 38 0.00000 7.37977 1701. RY (18) H 38 0.00000 6.36203 1702. RY (19) H 38 0.00000 9.07262 1703. RY (20) H 38 0.00000 5.79852 1704. RY (21) H 38 0.00000 6.34876 1705. RY (22) H 38 0.00000 5.34798 1706. RY (23) H 38 0.00000 5.19922 1707. RY (24) H 38 0.00000 8.52027 1708. RY (25) H 38 0.00000 8.70422 1709. RY (26) H 38 0.00000 8.81317 1710. RY (27) H 38 0.00000 7.60224 1711. RY (28) H 38 0.00000 9.08721 1712. RY (29) H 38 0.00000 7.46239 1713. RY ( 1) H 39 0.00107 1.14324 1714. RY ( 2) H 39 0.00024 3.13480 1715. RY ( 3) H 39 0.00017 3.25576 1716. RY ( 4) H 39 0.00006 2.81564 1717. RY ( 5) H 39 0.00004 3.78023 1718. RY ( 6) H 39 0.00003 3.98681 1719. RY ( 7) H 39 0.00002 4.42422 1720. RY ( 8) H 39 0.00001 4.78399 1721. RY ( 9) H 39 0.00001 5.11190 1722. RY (10) H 39 0.00000 3.97636 1723. RY (11) H 39 0.00000 5.28190 1724. RY (12) H 39 0.00000 6.62775 1725. RY (13) H 39 0.00000 7.10566 1726. RY (14) H 39 0.00000 7.42283 1727. RY (15) H 39 0.00000 7.35206 1728. RY (16) H 39 0.00000 7.13443 1729. RY (17) H 39 0.00000 6.73530 1730. RY (18) H 39 0.00000 10.14512 1731. RY (19) H 39 0.00000 5.61958 1732. RY (20) H 39 0.00000 4.85393 1733. RY (21) H 39 0.00000 7.21579 1734. RY (22) H 39 0.00000 8.69627 1735. RY (23) H 39 0.00000 7.99968 1736. RY (24) H 39 0.00000 7.81246 1737. RY (25) H 39 0.00000 9.19684 1738. RY (26) H 39 0.00000 8.18728 1739. RY (27) H 39 0.00000 8.75751 1740. RY (28) H 39 0.00000 7.66570 1741. RY (29) H 39 0.00000 7.77071 ------------------------------- Total Lewis 47.38336 ( 99.1922%) Valence non-Lewis 0.29002 ( 0.6071%) Rydberg non-Lewis 0.09586 ( 0.2007%) ------------------------------- Total unit 3 47.76925 (100.0000%) Charge unit 3 0.23075 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Mo 1 s Cor( 4s) 0.99996 -2.58139 2 Mo 1 s Val( 5s) 0.14592 0.51056 3 Mo 1 s Ryd( 6s) 0.00174 4.00063 4 Mo 1 s Ryd( 9s) 0.00074 18.15418 5 Mo 1 s Ryd( 8s) 0.00009 5.28525 6 Mo 1 s Ryd( 7s) 0.00002 5.06776 7 Mo 1 s Ryd(10s) 0.00000 67.58066 8 Mo 1 px Cor( 4p) 0.99988 -1.55749 9 Mo 1 px Ryd( 6p) 0.00254 2.09517 10 Mo 1 px Ryd( 8p) 0.00023 5.97599 11 Mo 1 px Ryd( 5p) 0.00037 2.11068 12 Mo 1 px Ryd( 7p) 0.00002 4.16091 13 Mo 1 py Cor( 4p) 0.99985 -1.55707 14 Mo 1 py Ryd( 6p) 0.00189 1.82033 15 Mo 1 py Ryd( 8p) 0.00026 5.19640 16 Mo 1 py Ryd( 5p) 0.00007 1.82779 17 Mo 1 py Ryd( 7p) 0.00002 3.86063 18 Mo 1 pz Cor( 4p) 0.99914 -1.59065 19 Mo 1 pz Ryd( 6p) 0.00150 2.28118 20 Mo 1 pz Ryd( 8p) 0.00067 5.33976 21 Mo 1 pz Ryd( 5p) 0.00017 1.82141 22 Mo 1 pz Ryd( 7p) 0.00001 7.52237 23 Mo 1 dxy Val( 4d) 0.38243 -0.13012 24 Mo 1 dxy Ryd( 5d) 0.00583 0.79005 25 Mo 1 dxy Ryd( 6d) 0.00013 3.24771 26 Mo 1 dxy Ryd( 7d) 0.00001 3.28312 27 Mo 1 dxz Val( 4d) 0.36599 -0.12486 28 Mo 1 dxz Ryd( 5d) 0.00351 0.47449 29 Mo 1 dxz Ryd( 6d) 0.00015 2.54703 30 Mo 1 dxz Ryd( 7d) 0.00002 2.94559 31 Mo 1 dyz Val( 4d) 0.40289 -0.12946 32 Mo 1 dyz Ryd( 5d) 0.00248 0.52814 33 Mo 1 dyz Ryd( 6d) 0.00017 2.21744 34 Mo 1 dyz Ryd( 7d) 0.00002 2.71940 35 Mo 1 dx2y2 Val( 4d) 0.88755 -0.14894 36 Mo 1 dx2y2 Ryd( 5d) 0.00353 0.53807 37 Mo 1 dx2y2 Ryd( 6d) 0.00019 2.23619 38 Mo 1 dx2y2 Ryd( 7d) 0.00004 2.58660 39 Mo 1 dz2 Val( 4d) 0.34322 -0.09686 40 Mo 1 dz2 Ryd( 5d) 0.01152 0.80737 41 Mo 1 dz2 Ryd( 6d) 0.00021 3.20703 42 Mo 1 dz2 Ryd( 7d) 0.00005 4.05113 43 Mo 1 f(0) Ryd( 5f) 0.00044 3.01785 44 Mo 1 f(0) Ryd( 4f) 0.00098 2.52643 45 Mo 1 f(0) Ryd( 6f) 0.00001 5.97260 46 Mo 1 f(c1) Ryd( 5f) 0.00051 2.74748 47 Mo 1 f(c1) Ryd( 4f) 0.00058 2.63163 48 Mo 1 f(c1) Ryd( 6f) 0.00001 5.21899 49 Mo 1 f(s1) Ryd( 5f) 0.00044 2.49828 50 Mo 1 f(s1) Ryd( 4f) 0.00058 2.47936 51 Mo 1 f(s1) Ryd( 6f) 0.00001 5.12836 52 Mo 1 f(c2) Ryd( 5f) 0.00086 1.96076 53 Mo 1 f(c2) Ryd( 4f) 0.00018 1.55533 54 Mo 1 f(c2) Ryd( 6f) 0.00000 4.69028 55 Mo 1 f(s2) Ryd( 5f) 0.00051 2.55773 56 Mo 1 f(s2) Ryd( 4f) 0.00036 1.85553 57 Mo 1 f(s2) Ryd( 6f) 0.00000 4.66413 58 Mo 1 f(c3) Ryd( 5f) 0.00041 2.94440 59 Mo 1 f(c3) Ryd( 4f) 0.00029 2.15822 60 Mo 1 f(c3) Ryd( 6f) 0.00001 5.12310 61 Mo 1 f(s3) Ryd( 5f) 0.00043 2.69116 62 Mo 1 f(s3) Ryd( 4f) 0.00019 2.41254 63 Mo 1 f(s3) Ryd( 6f) 0.00001 5.00631 64 Mo 1 g(0) Ryd( 5g) 0.00021 3.48732 65 Mo 1 g(0) Ryd( 6g) 0.00004 5.76000 66 Mo 1 g(c1) Ryd( 5g) 0.00007 3.31857 67 Mo 1 g(c1) Ryd( 6g) 0.00004 4.94986 68 Mo 1 g(s1) Ryd( 5g) 0.00013 3.00028 69 Mo 1 g(s1) Ryd( 6g) 0.00003 4.81406 70 Mo 1 g(c2) Ryd( 5g) 0.00017 2.51204 71 Mo 1 g(c2) Ryd( 6g) 0.00000 4.30288 72 Mo 1 g(s2) Ryd( 5g) 0.00022 2.88195 73 Mo 1 g(s2) Ryd( 6g) 0.00000 4.39351 74 Mo 1 g(c3) Ryd( 5g) 0.00017 2.39959 75 Mo 1 g(c3) Ryd( 6g) 0.00000 4.32016 76 Mo 1 g(s3) Ryd( 5g) 0.00006 2.50627 77 Mo 1 g(s3) Ryd( 6g) 0.00000 4.28606 78 Mo 1 g(c4) Ryd( 5g) 0.00050 3.14980 79 Mo 1 g(c4) Ryd( 6g) 0.00001 4.81049 80 Mo 1 g(s4) Ryd( 5g) 0.00010 2.91877 81 Mo 1 g(s4) Ryd( 6g) 0.00001 4.28889 82 S 2 s Cor( 1s) 1.00000 -87.29107 83 S 2 s Cor( 2s) 1.00000 -9.20095 84 S 2 s Val( 3s) 0.88415 -0.51860 85 S 2 s Ryd( 4s) 0.00400 4.06053 86 S 2 s Ryd( 5s) 0.00003 6.55816 87 S 2 s Ryd( 6s) 0.00000 8.62764 88 S 2 s Ryd( 7s) 0.00000 41.62046 89 S 2 s Ryd( 9s) 0.00000 330.79124 90 S 2 s Ryd( 8s) 0.00000 171.38101 91 S 2 px Cor( 2p) 1.00000 -5.83816 92 S 2 px Val( 3p) 0.54345 -0.17527 93 S 2 px Ryd( 4p) 0.00254 1.32132 94 S 2 px Ryd( 5p) 0.00017 2.44335 95 S 2 px Ryd( 6p) 0.00001 5.51893 96 S 2 px Ryd( 7p) 0.00000 28.30822 97 S 2 py Cor( 2p) 1.00000 -5.83012 98 S 2 py Val( 3p) 0.83753 -0.20233 99 S 2 py Ryd( 4p) 0.00347 1.05962 100 S 2 py Ryd( 5p) 0.00015 1.82495 101 S 2 py Ryd( 6p) 0.00001 5.45524 102 S 2 py Ryd( 7p) 0.00000 28.35427 103 S 2 pz Cor( 2p) 1.00000 -5.82923 104 S 2 pz Val( 3p) 0.84939 -0.19432 105 S 2 pz Ryd( 4p) 0.00094 0.60885 106 S 2 pz Ryd( 5p) 0.00008 1.68233 107 S 2 pz Ryd( 6p) 0.00001 4.34369 108 S 2 pz Ryd( 7p) 0.00000 28.35401 109 S 2 dxy Ryd( 3d) 0.00356 1.30617 110 S 2 dxy Ryd( 4d) 0.00045 2.08154 111 S 2 dxy Ryd( 5d) 0.00001 4.61967 112 S 2 dxy Ryd( 6d) 0.00000 8.11173 113 S 2 dxz Ryd( 3d) 0.00230 0.94476 114 S 2 dxz Ryd( 4d) 0.00013 1.87535 115 S 2 dxz Ryd( 5d) 0.00000 3.99052 116 S 2 dxz Ryd( 6d) 0.00000 8.48298 117 S 2 dyz Ryd( 3d) 0.00089 0.93869 118 S 2 dyz Ryd( 4d) 0.00012 1.62149 119 S 2 dyz Ryd( 5d) 0.00000 3.90747 120 S 2 dyz Ryd( 6d) 0.00000 8.51468 121 S 2 dx2y2 Ryd( 3d) 0.00475 1.34778 122 S 2 dx2y2 Ryd( 4d) 0.00046 2.68861 123 S 2 dx2y2 Ryd( 5d) 0.00000 4.36099 124 S 2 dx2y2 Ryd( 6d) 0.00000 8.30903 125 S 2 dz2 Ryd( 3d) 0.00200 0.95367 126 S 2 dz2 Ryd( 4d) 0.00032 1.78454 127 S 2 dz2 Ryd( 5d) 0.00001 4.11221 128 S 2 dz2 Ryd( 6d) 0.00000 8.42066 129 S 2 f(0) Ryd( 4f) 0.00033 1.83935 130 S 2 f(0) Ryd( 5f) 0.00001 3.73264 131 S 2 f(c1) Ryd( 4f) 0.00038 1.91487 132 S 2 f(c1) Ryd( 5f) 0.00001 3.74606 133 S 2 f(s1) Ryd( 4f) 0.00011 1.70825 134 S 2 f(s1) Ryd( 5f) 0.00001 3.72668 135 S 2 f(c2) Ryd( 4f) 0.00019 1.94867 136 S 2 f(c2) Ryd( 5f) 0.00001 3.79919 137 S 2 f(s2) Ryd( 4f) 0.00012 1.95442 138 S 2 f(s2) Ryd( 5f) 0.00001 3.70145 139 S 2 f(c3) Ryd( 4f) 0.00037 2.51634 140 S 2 f(c3) Ryd( 5f) 0.00002 4.38531 141 S 2 f(s3) Ryd( 4f) 0.00017 2.35461 142 S 2 f(s3) Ryd( 5f) 0.00005 3.68687 143 S 2 g(0) Ryd( 5g) 0.00000 3.60793 144 S 2 g(c1) Ryd( 5g) 0.00001 3.65708 145 S 2 g(s1) Ryd( 5g) 0.00000 3.54996 146 S 2 g(c2) Ryd( 5g) 0.00001 3.63120 147 S 2 g(s2) Ryd( 5g) 0.00001 3.58003 148 S 2 g(c3) Ryd( 5g) 0.00001 3.69776 149 S 2 g(s3) Ryd( 5g) 0.00001 3.65460 150 S 2 g(c4) Ryd( 5g) 0.00002 3.86169 151 S 2 g(s4) Ryd( 5g) 0.00002 3.87627 152 S 3 s Cor( 1s) 1.00000 -87.32876 153 S 3 s Cor( 2s) 1.00000 -9.16259 154 S 3 s Val( 3s) 0.88532 -0.51845 155 S 3 s Ryd( 4s) 0.00432 3.93970 156 S 3 s Ryd( 5s) 0.00003 6.58934 157 S 3 s Ryd( 6s) 0.00000 8.70383 158 S 3 s Ryd( 7s) 0.00000 41.96849 159 S 3 s Ryd( 9s) 0.00000 316.65600 160 S 3 s Ryd( 8s) 0.00000 185.32614 161 S 3 px Cor( 2p) 1.00000 -5.83795 162 S 3 px Val( 3p) 0.53721 -0.17431 163 S 3 px Ryd( 4p) 0.00260 1.30424 164 S 3 px Ryd( 5p) 0.00018 2.44572 165 S 3 px Ryd( 6p) 0.00001 5.55434 166 S 3 px Ryd( 7p) 0.00000 28.29407 167 S 3 py Cor( 2p) 1.00000 -5.82971 168 S 3 py Val( 3p) 0.83776 -0.20177 169 S 3 py Ryd( 4p) 0.00334 1.04064 170 S 3 py Ryd( 5p) 0.00015 1.81147 171 S 3 py Ryd( 6p) 0.00001 5.48160 172 S 3 py Ryd( 7p) 0.00000 28.34007 173 S 3 pz Cor( 2p) 1.00000 -5.82874 174 S 3 pz Val( 3p) 0.85539 -0.19464 175 S 3 pz Ryd( 4p) 0.00098 0.61046 176 S 3 pz Ryd( 5p) 0.00008 1.64935 177 S 3 pz Ryd( 6p) 0.00001 4.30022 178 S 3 pz Ryd( 7p) 0.00000 28.34227 179 S 3 dxy Ryd( 3d) 0.00349 1.29981 180 S 3 dxy Ryd( 4d) 0.00044 2.09308 181 S 3 dxy Ryd( 5d) 0.00001 4.62030 182 S 3 dxy Ryd( 6d) 0.00000 8.12835 183 S 3 dxz Ryd( 3d) 0.00214 0.93441 184 S 3 dxz Ryd( 4d) 0.00013 1.83042 185 S 3 dxz Ryd( 5d) 0.00000 3.95643 186 S 3 dxz Ryd( 6d) 0.00000 8.49123 187 S 3 dyz Ryd( 3d) 0.00091 0.93392 188 S 3 dyz Ryd( 4d) 0.00013 1.61036 189 S 3 dyz Ryd( 5d) 0.00000 3.90970 190 S 3 dyz Ryd( 6d) 0.00000 8.51104 191 S 3 dx2y2 Ryd( 3d) 0.00473 1.33818 192 S 3 dx2y2 Ryd( 4d) 0.00048 2.56807 193 S 3 dx2y2 Ryd( 5d) 0.00000 4.35052 194 S 3 dx2y2 Ryd( 6d) 0.00000 8.29252 195 S 3 dz2 Ryd( 3d) 0.00207 0.95687 196 S 3 dz2 Ryd( 4d) 0.00033 1.74953 197 S 3 dz2 Ryd( 5d) 0.00001 4.10045 198 S 3 dz2 Ryd( 6d) 0.00000 8.42451 199 S 3 f(0) Ryd( 4f) 0.00032 1.77620 200 S 3 f(0) Ryd( 5f) 0.00001 3.67726 201 S 3 f(c1) Ryd( 4f) 0.00039 1.95814 202 S 3 f(c1) Ryd( 5f) 0.00001 3.81739 203 S 3 f(s1) Ryd( 4f) 0.00011 1.73160 204 S 3 f(s1) Ryd( 5f) 0.00001 3.71412 205 S 3 f(c2) Ryd( 4f) 0.00018 1.93656 206 S 3 f(c2) Ryd( 5f) 0.00001 3.75855 207 S 3 f(s2) Ryd( 4f) 0.00011 1.90592 208 S 3 f(s2) Ryd( 5f) 0.00001 3.69502 209 S 3 f(c3) Ryd( 4f) 0.00037 2.52901 210 S 3 f(c3) Ryd( 5f) 0.00002 4.38369 211 S 3 f(s3) Ryd( 4f) 0.00018 2.36175 212 S 3 f(s3) Ryd( 5f) 0.00005 3.68400 213 S 3 g(0) Ryd( 5g) 0.00001 3.60357 214 S 3 g(c1) Ryd( 5g) 0.00001 3.64256 215 S 3 g(s1) Ryd( 5g) 0.00000 3.56311 216 S 3 g(c2) Ryd( 5g) 0.00001 3.62754 217 S 3 g(s2) Ryd( 5g) 0.00001 3.61560 218 S 3 g(c3) Ryd( 5g) 0.00001 3.69793 219 S 3 g(s3) Ryd( 5g) 0.00001 3.63547 220 S 3 g(c4) Ryd( 5g) 0.00002 3.86472 221 S 3 g(s4) Ryd( 5g) 0.00002 3.87675 222 S 4 s Cor( 1s) 1.00000 -87.82132 223 S 4 s Cor( 2s) 1.00000 -8.73954 224 S 4 s Val( 3s) 0.89369 -0.54853 225 S 4 s Ryd( 4s) 0.00200 2.23070 226 S 4 s Ryd( 6s) 0.00003 7.38330 227 S 4 s Ryd( 5s) 0.00000 6.06655 228 S 4 s Ryd( 7s) 0.00000 45.62417 229 S 4 s Ryd( 8s) 0.00000 181.93357 230 S 4 s Ryd( 9s) 0.00000 314.76569 231 S 4 px Cor( 2p) 1.00000 -5.86921 232 S 4 px Val( 3p) 0.58457 -0.19276 233 S 4 px Ryd( 4p) 0.00180 0.72043 234 S 4 px Ryd( 5p) 0.00012 1.43167 235 S 4 px Ryd( 6p) 0.00001 6.30230 236 S 4 px Ryd( 7p) 0.00000 28.16069 237 S 4 py Cor( 2p) 1.00000 -5.86584 238 S 4 py Val( 3p) 0.70991 -0.20450 239 S 4 py Ryd( 4p) 0.00229 0.58753 240 S 4 py Ryd( 5p) 0.00012 1.41099 241 S 4 py Ryd( 6p) 0.00000 6.05618 242 S 4 py Ryd( 7p) 0.00000 28.26084 243 S 4 pz Cor( 2p) 1.00000 -5.86309 244 S 4 pz Val( 3p) 0.80953 -0.21162 245 S 4 pz Ryd( 4p) 0.00169 0.43703 246 S 4 pz Ryd( 5p) 0.00011 1.37473 247 S 4 pz Ryd( 6p) 0.00000 5.63963 248 S 4 pz Ryd( 7p) 0.00000 28.41196 249 S 4 dxy Ryd( 3d) 0.00406 0.65242 250 S 4 dxy Ryd( 4d) 0.00007 1.70060 251 S 4 dxy Ryd( 5d) 0.00000 3.91474 252 S 4 dxy Ryd( 6d) 0.00000 8.67896 253 S 4 dxz Ryd( 3d) 0.00437 0.66555 254 S 4 dxz Ryd( 4d) 0.00004 1.72572 255 S 4 dxz Ryd( 5d) 0.00000 3.73634 256 S 4 dxz Ryd( 6d) 0.00000 8.56774 257 S 4 dyz Ryd( 3d) 0.00500 0.69899 258 S 4 dyz Ryd( 4d) 0.00006 1.83915 259 S 4 dyz Ryd( 5d) 0.00000 3.88874 260 S 4 dyz Ryd( 6d) 0.00000 8.57238 261 S 4 dx2y2 Ryd( 3d) 0.00665 0.83324 262 S 4 dx2y2 Ryd( 4d) 0.00007 2.22826 263 S 4 dx2y2 Ryd( 5d) 0.00001 4.19761 264 S 4 dx2y2 Ryd( 6d) 0.00000 8.23180 265 S 4 dz2 Ryd( 3d) 0.00345 0.59344 266 S 4 dz2 Ryd( 4d) 0.00005 1.56920 267 S 4 dz2 Ryd( 5d) 0.00001 3.70234 268 S 4 dz2 Ryd( 6d) 0.00000 8.64822 269 S 4 f(0) Ryd( 4f) 0.00023 1.63336 270 S 4 f(0) Ryd( 5f) 0.00001 3.71578 271 S 4 f(c1) Ryd( 4f) 0.00015 1.66718 272 S 4 f(c1) Ryd( 5f) 0.00001 3.67545 273 S 4 f(s1) Ryd( 4f) 0.00018 1.64150 274 S 4 f(s1) Ryd( 5f) 0.00001 3.64773 275 S 4 f(c2) Ryd( 4f) 0.00037 1.85107 276 S 4 f(c2) Ryd( 5f) 0.00001 3.85435 277 S 4 f(s2) Ryd( 4f) 0.00025 1.70473 278 S 4 f(s2) Ryd( 5f) 0.00001 3.77198 279 S 4 f(c3) Ryd( 4f) 0.00039 1.93256 280 S 4 f(c3) Ryd( 5f) 0.00001 3.96236 281 S 4 f(s3) Ryd( 4f) 0.00013 1.84803 282 S 4 f(s3) Ryd( 5f) 0.00002 3.78603 283 S 4 g(0) Ryd( 5g) 0.00002 3.53016 284 S 4 g(c1) Ryd( 5g) 0.00002 3.57501 285 S 4 g(s1) Ryd( 5g) 0.00001 3.53710 286 S 4 g(c2) Ryd( 5g) 0.00001 3.68062 287 S 4 g(s2) Ryd( 5g) 0.00001 3.52292 288 S 4 g(c3) Ryd( 5g) 0.00003 3.72379 289 S 4 g(s3) Ryd( 5g) 0.00001 3.66671 290 S 4 g(c4) Ryd( 5g) 0.00003 3.73918 291 S 4 g(s4) Ryd( 5g) 0.00003 3.70858 292 S 5 s Cor( 1s) 1.00000 -87.82171 293 S 5 s Cor( 2s) 1.00000 -8.73804 294 S 5 s Val( 3s) 0.89364 -0.54838 295 S 5 s Ryd( 4s) 0.00194 2.24581 296 S 5 s Ryd( 6s) 0.00003 7.44128 297 S 5 s Ryd( 5s) 0.00000 6.11364 298 S 5 s Ryd( 7s) 0.00000 45.49368 299 S 5 s Ryd( 8s) 0.00000 192.72524 300 S 5 s Ryd( 9s) 0.00000 304.24154 301 S 5 px Cor( 2p) 1.00000 -5.86872 302 S 5 px Val( 3p) 0.58367 -0.19258 303 S 5 px Ryd( 4p) 0.00176 0.72273 304 S 5 px Ryd( 5p) 0.00012 1.41727 305 S 5 px Ryd( 6p) 0.00001 6.32669 306 S 5 px Ryd( 7p) 0.00000 28.15987 307 S 5 py Cor( 2p) 1.00000 -5.86538 308 S 5 py Val( 3p) 0.70727 -0.20396 309 S 5 py Ryd( 4p) 0.00224 0.58693 310 S 5 py Ryd( 5p) 0.00012 1.40402 311 S 5 py Ryd( 6p) 0.00000 6.13271 312 S 5 py Ryd( 7p) 0.00000 28.23630 313 S 5 pz Cor( 2p) 1.00000 -5.86243 314 S 5 pz Val( 3p) 0.81325 -0.21126 315 S 5 pz Ryd( 4p) 0.00169 0.43088 316 S 5 pz Ryd( 5p) 0.00011 1.36752 317 S 5 pz Ryd( 6p) 0.00000 5.56735 318 S 5 pz Ryd( 7p) 0.00000 28.39823 319 S 5 dxy Ryd( 3d) 0.00407 0.65242 320 S 5 dxy Ryd( 4d) 0.00007 1.72970 321 S 5 dxy Ryd( 5d) 0.00000 3.90249 322 S 5 dxy Ryd( 6d) 0.00000 8.68819 323 S 5 dxz Ryd( 3d) 0.00416 0.65508 324 S 5 dxz Ryd( 4d) 0.00004 1.73182 325 S 5 dxz Ryd( 5d) 0.00000 3.70020 326 S 5 dxz Ryd( 6d) 0.00000 8.60812 327 S 5 dyz Ryd( 3d) 0.00502 0.69988 328 S 5 dyz Ryd( 4d) 0.00006 1.86242 329 S 5 dyz Ryd( 5d) 0.00000 3.89530 330 S 5 dyz Ryd( 6d) 0.00000 8.58090 331 S 5 dx2y2 Ryd( 3d) 0.00677 0.84462 332 S 5 dx2y2 Ryd( 4d) 0.00007 2.27264 333 S 5 dx2y2 Ryd( 5d) 0.00001 4.21421 334 S 5 dx2y2 Ryd( 6d) 0.00000 8.22254 335 S 5 dz2 Ryd( 3d) 0.00349 0.59743 336 S 5 dz2 Ryd( 4d) 0.00005 1.59492 337 S 5 dz2 Ryd( 5d) 0.00001 3.70328 338 S 5 dz2 Ryd( 6d) 0.00000 8.64468 339 S 5 f(0) Ryd( 4f) 0.00023 1.61806 340 S 5 f(0) Ryd( 5f) 0.00001 3.70553 341 S 5 f(c1) Ryd( 4f) 0.00018 1.66409 342 S 5 f(c1) Ryd( 5f) 0.00001 3.68718 343 S 5 f(s1) Ryd( 4f) 0.00019 1.64703 344 S 5 f(s1) Ryd( 5f) 0.00001 3.65405 345 S 5 f(c2) Ryd( 4f) 0.00036 1.83057 346 S 5 f(c2) Ryd( 5f) 0.00001 3.84331 347 S 5 f(s2) Ryd( 4f) 0.00024 1.69331 348 S 5 f(s2) Ryd( 5f) 0.00001 3.76296 349 S 5 f(c3) Ryd( 4f) 0.00039 1.93292 350 S 5 f(c3) Ryd( 5f) 0.00001 3.96751 351 S 5 f(s3) Ryd( 4f) 0.00013 1.85269 352 S 5 f(s3) Ryd( 5f) 0.00002 3.79320 353 S 5 g(0) Ryd( 5g) 0.00002 3.52525 354 S 5 g(c1) Ryd( 5g) 0.00002 3.56589 355 S 5 g(s1) Ryd( 5g) 0.00001 3.54206 356 S 5 g(c2) Ryd( 5g) 0.00002 3.67445 357 S 5 g(s2) Ryd( 5g) 0.00001 3.52230 358 S 5 g(c3) Ryd( 5g) 0.00003 3.70469 359 S 5 g(s3) Ryd( 5g) 0.00001 3.65304 360 S 5 g(c4) Ryd( 5g) 0.00003 3.73735 361 S 5 g(s4) Ryd( 5g) 0.00003 3.71838 362 N 6 s Cor( 1s) 0.99999 -14.38906 363 N 6 s Val( 2s) 0.66415 -0.51841 364 N 6 s Ryd( 3s) 0.00142 4.22991 365 N 6 s Ryd( 4s) 0.00001 11.47165 366 N 6 s Ryd( 5s) 0.00000 12.37572 367 N 6 s Ryd( 6s) 0.00000 25.97202 368 N 6 s Ryd( 7s) 0.00000 183.43000 369 N 6 px Val( 2p) 0.74213 -0.25387 370 N 6 px Ryd( 3p) 0.00227 2.23267 371 N 6 px Ryd( 4p) 0.00028 2.89097 372 N 6 px Ryd( 5p) 0.00001 6.38836 373 N 6 py Val( 2p) 0.71564 -0.24843 374 N 6 py Ryd( 3p) 0.00376 2.19637 375 N 6 py Ryd( 4p) 0.00020 2.97974 376 N 6 py Ryd( 5p) 0.00001 5.83901 377 N 6 pz Val( 2p) 0.63614 -0.22822 378 N 6 pz Ryd( 3p) 0.00290 2.23061 379 N 6 pz Ryd( 4p) 0.00022 3.12270 380 N 6 pz Ryd( 5p) 0.00001 5.74049 381 N 6 dxy Ryd( 3d) 0.00040 3.23733 382 N 6 dxy Ryd( 4d) 0.00015 4.27687 383 N 6 dxy Ryd( 5d) 0.00000 9.86002 384 N 6 dxz Ryd( 3d) 0.00025 2.84958 385 N 6 dxz Ryd( 4d) 0.00024 4.04996 386 N 6 dxz Ryd( 5d) 0.00000 9.76579 387 N 6 dyz Ryd( 3d) 0.00064 4.30595 388 N 6 dyz Ryd( 4d) 0.00013 4.77764 389 N 6 dyz Ryd( 5d) 0.00000 9.97655 390 N 6 dx2y2 Ryd( 3d) 0.00060 3.26848 391 N 6 dx2y2 Ryd( 4d) 0.00021 4.17718 392 N 6 dx2y2 Ryd( 5d) 0.00000 9.83674 393 N 6 dz2 Ryd( 3d) 0.00048 3.61195 394 N 6 dz2 Ryd( 4d) 0.00017 4.50192 395 N 6 dz2 Ryd( 5d) 0.00000 9.80792 396 N 6 f(0) Ryd( 4f) 0.00005 5.63579 397 N 6 f(0) Ryd( 5f) 0.00001 8.20582 398 N 6 f(c1) Ryd( 4f) 0.00005 5.02669 399 N 6 f(c1) Ryd( 5f) 0.00000 8.20898 400 N 6 f(s1) Ryd( 4f) 0.00015 5.48869 401 N 6 f(s1) Ryd( 5f) 0.00001 8.75732 402 N 6 f(c2) Ryd( 4f) 0.00002 5.14156 403 N 6 f(c2) Ryd( 5f) 0.00000 8.10697 404 N 6 f(s2) Ryd( 4f) 0.00004 5.42906 405 N 6 f(s2) Ryd( 5f) 0.00001 8.14886 406 N 6 f(c3) Ryd( 4f) 0.00004 5.04301 407 N 6 f(c3) Ryd( 5f) 0.00001 8.21235 408 N 6 f(s3) Ryd( 4f) 0.00010 4.91983 409 N 6 f(s3) Ryd( 5f) 0.00000 8.60755 410 N 6 g(0) Ryd( 5g) 0.00001 8.49526 411 N 6 g(c1) Ryd( 5g) 0.00000 8.39418 412 N 6 g(s1) Ryd( 5g) 0.00001 8.62213 413 N 6 g(c2) Ryd( 5g) 0.00001 8.35018 414 N 6 g(s2) Ryd( 5g) 0.00001 8.52662 415 N 6 g(c3) Ryd( 5g) 0.00000 8.45978 416 N 6 g(s3) Ryd( 5g) 0.00000 8.38207 417 N 6 g(c4) Ryd( 5g) 0.00001 8.36262 418 N 6 g(s4) Ryd( 5g) 0.00000 8.24157 419 N 7 s Cor( 1s) 0.99999 -14.38880 420 N 7 s Val( 2s) 0.66390 -0.51784 421 N 7 s Ryd( 3s) 0.00133 4.34471 422 N 7 s Ryd( 4s) 0.00001 11.87722 423 N 7 s Ryd( 5s) 0.00000 12.29444 424 N 7 s Ryd( 6s) 0.00000 25.94514 425 N 7 s Ryd( 7s) 0.00000 182.19259 426 N 7 px Val( 2p) 0.76767 -0.25795 427 N 7 px Ryd( 3p) 0.00294 2.04975 428 N 7 px Ryd( 4p) 0.00027 2.71010 429 N 7 px Ryd( 5p) 0.00001 6.58838 430 N 7 py Val( 2p) 0.69805 -0.24407 431 N 7 py Ryd( 3p) 0.00346 2.20579 432 N 7 py Ryd( 4p) 0.00022 3.18628 433 N 7 py Ryd( 5p) 0.00001 5.71178 434 N 7 pz Val( 2p) 0.62800 -0.22724 435 N 7 pz Ryd( 3p) 0.00272 2.32026 436 N 7 pz Ryd( 4p) 0.00020 3.00738 437 N 7 pz Ryd( 5p) 0.00001 5.68325 438 N 7 dxy Ryd( 3d) 0.00036 3.06586 439 N 7 dxy Ryd( 4d) 0.00016 4.18882 440 N 7 dxy Ryd( 5d) 0.00000 9.79624 441 N 7 dxz Ryd( 3d) 0.00070 3.55803 442 N 7 dxz Ryd( 4d) 0.00016 4.39253 443 N 7 dxz Ryd( 5d) 0.00000 9.92187 444 N 7 dyz Ryd( 3d) 0.00035 3.79628 445 N 7 dyz Ryd( 4d) 0.00020 4.49258 446 N 7 dyz Ryd( 5d) 0.00000 9.85749 447 N 7 dx2y2 Ryd( 3d) 0.00060 3.28556 448 N 7 dx2y2 Ryd( 4d) 0.00019 4.23831 449 N 7 dx2y2 Ryd( 5d) 0.00000 9.86724 450 N 7 dz2 Ryd( 3d) 0.00038 3.64986 451 N 7 dz2 Ryd( 4d) 0.00018 4.47776 452 N 7 dz2 Ryd( 5d) 0.00000 9.75642 453 N 7 f(0) Ryd( 4f) 0.00012 5.32599 454 N 7 f(0) Ryd( 5f) 0.00000 8.91992 455 N 7 f(c1) Ryd( 4f) 0.00006 5.32437 456 N 7 f(c1) Ryd( 5f) 0.00000 8.28983 457 N 7 f(s1) Ryd( 4f) 0.00005 5.73257 458 N 7 f(s1) Ryd( 5f) 0.00001 8.03885 459 N 7 f(c2) Ryd( 4f) 0.00004 5.20111 460 N 7 f(c2) Ryd( 5f) 0.00000 8.13441 461 N 7 f(s2) Ryd( 4f) 0.00007 5.16068 462 N 7 f(s2) Ryd( 5f) 0.00000 8.57847 463 N 7 f(c3) Ryd( 4f) 0.00005 5.05062 464 N 7 f(c3) Ryd( 5f) 0.00001 8.27102 465 N 7 f(s3) Ryd( 4f) 0.00009 4.84931 466 N 7 f(s3) Ryd( 5f) 0.00000 8.63539 467 N 7 g(0) Ryd( 5g) 0.00001 8.55818 468 N 7 g(c1) Ryd( 5g) 0.00001 8.38898 469 N 7 g(s1) Ryd( 5g) 0.00001 8.48484 470 N 7 g(c2) Ryd( 5g) 0.00000 8.58051 471 N 7 g(s2) Ryd( 5g) 0.00000 8.46137 472 N 7 g(c3) Ryd( 5g) 0.00000 8.53790 473 N 7 g(s3) Ryd( 5g) 0.00001 8.30383 474 N 7 g(c4) Ryd( 5g) 0.00000 8.26739 475 N 7 g(s4) Ryd( 5g) 0.00000 8.27660 476 O 8 s Cor( 1s) 1.00000 -19.08682 477 O 8 s Val( 2s) 0.91624 -0.79051 478 O 8 s Ryd( 3s) 0.00189 4.36144 479 O 8 s Ryd( 5s) 0.00001 11.91987 480 O 8 s Ryd( 4s) 0.00000 11.44819 481 O 8 s Ryd( 6s) 0.00000 48.74892 482 O 8 s Ryd( 7s) 0.00000 230.62502 483 O 8 px Val( 2p) 0.76235 -0.23309 484 O 8 px Ryd( 3p) 0.00172 0.96393 485 O 8 px Ryd( 4p) 0.00005 2.69750 486 O 8 px Ryd( 5p) 0.00000 5.22890 487 O 8 py Val( 2p) 0.76941 -0.23272 488 O 8 py Ryd( 3p) 0.00222 0.89889 489 O 8 py Ryd( 4p) 0.00003 2.68342 490 O 8 py Ryd( 5p) 0.00000 5.17787 491 O 8 pz Val( 2p) 0.83907 -0.25278 492 O 8 pz Ryd( 3p) 0.00068 1.61048 493 O 8 pz Ryd( 4p) 0.00022 2.65929 494 O 8 pz Ryd( 5p) 0.00001 8.49338 495 O 8 dxy Ryd( 3d) 0.00008 1.52293 496 O 8 dxy Ryd( 4d) 0.00001 4.60688 497 O 8 dxy Ryd( 5d) 0.00000 12.61769 498 O 8 dxz Ryd( 3d) 0.00326 1.62616 499 O 8 dxz Ryd( 4d) 0.00002 4.68989 500 O 8 dxz Ryd( 5d) 0.00000 12.23126 501 O 8 dyz Ryd( 3d) 0.00324 1.60546 502 O 8 dyz Ryd( 4d) 0.00002 4.63175 503 O 8 dyz Ryd( 5d) 0.00000 12.20993 504 O 8 dx2y2 Ryd( 3d) 0.00006 1.43598 505 O 8 dx2y2 Ryd( 4d) 0.00004 4.48286 506 O 8 dx2y2 Ryd( 5d) 0.00000 12.62459 507 O 8 dz2 Ryd( 3d) 0.00276 1.82788 508 O 8 dz2 Ryd( 4d) 0.00004 4.79531 509 O 8 dz2 Ryd( 5d) 0.00000 12.56310 510 O 8 f(0) Ryd( 4f) 0.00024 4.72842 511 O 8 f(0) Ryd( 5f) 0.00000 11.46750 512 O 8 f(c1) Ryd( 4f) 0.00026 3.94997 513 O 8 f(c1) Ryd( 5f) 0.00000 11.66824 514 O 8 f(s1) Ryd( 4f) 0.00026 3.89841 515 O 8 f(s1) Ryd( 5f) 0.00000 11.67591 516 O 8 f(c2) Ryd( 4f) 0.00001 3.83522 517 O 8 f(c2) Ryd( 5f) 0.00000 11.76514 518 O 8 f(s2) Ryd( 4f) 0.00001 3.95097 519 O 8 f(s2) Ryd( 5f) 0.00000 11.78997 520 O 8 f(c3) Ryd( 4f) 0.00000 3.62625 521 O 8 f(c3) Ryd( 5f) 0.00000 11.73899 522 O 8 f(s3) Ryd( 4f) 0.00000 3.60959 523 O 8 f(s3) Ryd( 5f) 0.00000 11.72694 524 O 8 g(0) Ryd( 5g) 0.00000 10.32411 525 O 8 g(c1) Ryd( 5g) 0.00000 9.94086 526 O 8 g(s1) Ryd( 5g) 0.00000 9.91780 527 O 8 g(c2) Ryd( 5g) 0.00000 9.68158 528 O 8 g(s2) Ryd( 5g) 0.00000 9.69500 529 O 8 g(c3) Ryd( 5g) 0.00000 9.64978 530 O 8 g(s3) Ryd( 5g) 0.00000 9.66001 531 O 8 g(c4) Ryd( 5g) 0.00000 9.63209 532 O 8 g(s4) Ryd( 5g) 0.00000 9.63865 533 N 9 s Cor( 1s) 0.99999 -14.37534 534 N 9 s Val( 2s) 0.66541 -0.50734 535 N 9 s Ryd( 3s) 0.00091 4.28758 536 N 9 s Ryd( 5s) 0.00002 12.23453 537 N 9 s Ryd( 4s) 0.00000 9.32239 538 N 9 s Ryd( 6s) 0.00000 29.08835 539 N 9 s Ryd( 7s) 0.00000 180.97364 540 N 9 px Val( 2p) 0.64835 -0.22121 541 N 9 px Ryd( 3p) 0.00186 2.65859 542 N 9 px Ryd( 4p) 0.00016 3.22093 543 N 9 px Ryd( 5p) 0.00001 6.02814 544 N 9 py Val( 2p) 0.62348 -0.21472 545 N 9 py Ryd( 3p) 0.00160 2.26419 546 N 9 py Ryd( 4p) 0.00011 2.93536 547 N 9 py Ryd( 5p) 0.00001 5.49852 548 N 9 pz Val( 2p) 0.83140 -0.26217 549 N 9 pz Ryd( 3p) 0.00401 1.86906 550 N 9 pz Ryd( 4p) 0.00015 2.80546 551 N 9 pz Ryd( 5p) 0.00001 6.30335 552 N 9 dxy Ryd( 3d) 0.00079 3.94311 553 N 9 dxy Ryd( 4d) 0.00015 4.74195 554 N 9 dxy Ryd( 5d) 0.00000 9.80880 555 N 9 dxz Ryd( 3d) 0.00077 3.45267 556 N 9 dxz Ryd( 4d) 0.00014 4.44322 557 N 9 dxz Ryd( 5d) 0.00000 9.97321 558 N 9 dyz Ryd( 3d) 0.00046 3.01599 559 N 9 dyz Ryd( 4d) 0.00019 4.12827 560 N 9 dyz Ryd( 5d) 0.00000 9.83845 561 N 9 dx2y2 Ryd( 3d) 0.00019 3.56132 562 N 9 dx2y2 Ryd( 4d) 0.00022 4.47272 563 N 9 dx2y2 Ryd( 5d) 0.00000 9.85843 564 N 9 dz2 Ryd( 3d) 0.00048 2.98149 565 N 9 dz2 Ryd( 4d) 0.00013 4.17148 566 N 9 dz2 Ryd( 5d) 0.00000 9.90873 567 N 9 f(0) Ryd( 4f) 0.00011 4.78653 568 N 9 f(0) Ryd( 5f) 0.00000 8.72786 569 N 9 f(c1) Ryd( 4f) 0.00010 4.95914 570 N 9 f(c1) Ryd( 5f) 0.00000 8.66615 571 N 9 f(s1) Ryd( 4f) 0.00004 4.83393 572 N 9 f(s1) Ryd( 5f) 0.00000 8.40414 573 N 9 f(c2) Ryd( 4f) 0.00003 5.00480 574 N 9 f(c2) Ryd( 5f) 0.00000 8.28023 575 N 9 f(s2) Ryd( 4f) 0.00004 5.33574 576 N 9 f(s2) Ryd( 5f) 0.00001 8.09084 577 N 9 f(c3) Ryd( 4f) 0.00012 5.57814 578 N 9 f(c3) Ryd( 5f) 0.00001 9.01066 579 N 9 f(s3) Ryd( 4f) 0.00008 5.66776 580 N 9 f(s3) Ryd( 5f) 0.00001 8.40373 581 N 9 g(0) Ryd( 5g) 0.00001 8.27173 582 N 9 g(c1) Ryd( 5g) 0.00001 8.40354 583 N 9 g(s1) Ryd( 5g) 0.00000 8.24514 584 N 9 g(c2) Ryd( 5g) 0.00000 8.28205 585 N 9 g(s2) Ryd( 5g) 0.00000 8.45391 586 N 9 g(c3) Ryd( 5g) 0.00001 8.50101 587 N 9 g(s3) Ryd( 5g) 0.00000 8.53116 588 N 9 g(c4) Ryd( 5g) 0.00001 8.62833 589 N 9 g(s4) Ryd( 5g) 0.00001 8.65550 590 C 10 s Cor( 1s) 0.99999 -10.25158 591 C 10 s Val( 2s) 0.52301 -0.24617 592 C 10 s Ryd( 3s) 0.00072 3.69349 593 C 10 s Ryd( 4s) 0.00001 4.96389 594 C 10 s Ryd( 6s) 0.00000 14.57857 595 C 10 s Ryd( 5s) 0.00000 13.96509 596 C 10 s Ryd( 7s) 0.00000 125.84142 597 C 10 px Val( 2p) 0.61074 -0.12333 598 C 10 px Ryd( 4p) 0.00146 1.19711 599 C 10 px Ryd( 3p) 0.00022 1.39251 600 C 10 px Ryd( 5p) 0.00000 4.83421 601 C 10 py Val( 2p) 0.53783 -0.10283 602 C 10 py Ryd( 4p) 0.00083 1.18619 603 C 10 py Ryd( 3p) 0.00008 1.10733 604 C 10 py Ryd( 5p) 0.00001 5.77190 605 C 10 pz Val( 2p) 0.41898 -0.06866 606 C 10 pz Ryd( 4p) 0.00084 1.51000 607 C 10 pz Ryd( 3p) 0.00006 1.19739 608 C 10 pz Ryd( 5p) 0.00001 6.24575 609 C 10 dxy Ryd( 4d) 0.00055 3.89449 610 C 10 dxy Ryd( 3d) 0.00007 2.93559 611 C 10 dxy Ryd( 5d) 0.00000 8.35361 612 C 10 dxz Ryd( 4d) 0.00010 3.53991 613 C 10 dxz Ryd( 3d) 0.00027 2.45662 614 C 10 dxz Ryd( 5d) 0.00000 6.91667 615 C 10 dyz Ryd( 4d) 0.00055 4.73748 616 C 10 dyz Ryd( 3d) 0.00010 4.48982 617 C 10 dyz Ryd( 5d) 0.00001 7.39960 618 C 10 dx2y2 Ryd( 4d) 0.00026 3.84079 619 C 10 dx2y2 Ryd( 3d) 0.00031 3.36674 620 C 10 dx2y2 Ryd( 5d) 0.00000 7.34254 621 C 10 dz2 Ryd( 4d) 0.00047 4.04896 622 C 10 dz2 Ryd( 3d) 0.00022 3.38662 623 C 10 dz2 Ryd( 5d) 0.00000 8.33462 624 C 10 f(0) Ryd( 4f) 0.00011 4.10715 625 C 10 f(0) Ryd( 5f) 0.00001 8.03995 626 C 10 f(c1) Ryd( 4f) 0.00009 3.70374 627 C 10 f(c1) Ryd( 5f) 0.00001 7.37846 628 C 10 f(s1) Ryd( 4f) 0.00035 4.12191 629 C 10 f(s1) Ryd( 5f) 0.00001 7.90146 630 C 10 f(c2) Ryd( 4f) 0.00003 3.47593 631 C 10 f(c2) Ryd( 5f) 0.00000 7.79643 632 C 10 f(s2) Ryd( 4f) 0.00007 3.73952 633 C 10 f(s2) Ryd( 5f) 0.00001 8.06415 634 C 10 f(c3) Ryd( 4f) 0.00002 3.49113 635 C 10 f(c3) Ryd( 5f) 0.00000 8.69893 636 C 10 f(s3) Ryd( 4f) 0.00019 4.10711 637 C 10 f(s3) Ryd( 5f) 0.00001 8.03714 638 C 10 g(0) Ryd( 5g) 0.00004 6.33718 639 C 10 g(c1) Ryd( 5g) 0.00001 6.02828 640 C 10 g(s1) Ryd( 5g) 0.00010 6.43907 641 C 10 g(c2) Ryd( 5g) 0.00004 6.29400 642 C 10 g(s2) Ryd( 5g) 0.00007 6.18463 643 C 10 g(c3) Ryd( 5g) 0.00000 6.21653 644 C 10 g(s3) Ryd( 5g) 0.00004 6.04577 645 C 10 g(c4) Ryd( 5g) 0.00008 6.14581 646 C 10 g(s4) Ryd( 5g) 0.00007 5.93078 647 H 11 s Val( 1s) 0.37942 0.02233 648 H 11 s Ryd( 3s) 0.00082 1.51487 649 H 11 s Ryd( 2s) 0.00006 1.13995 650 H 11 s Ryd( 4s) 0.00000 6.45575 651 H 11 px Ryd( 2p) 0.00022 4.03389 652 H 11 px Ryd( 3p) 0.00006 5.67851 653 H 11 px Ryd( 4p) 0.00001 8.74441 654 H 11 py Ryd( 2p) 0.00016 3.27537 655 H 11 py Ryd( 3p) 0.00003 5.14122 656 H 11 py Ryd( 4p) 0.00000 8.38383 657 H 11 pz Ryd( 2p) 0.00012 2.53934 658 H 11 pz Ryd( 3p) 0.00003 3.76577 659 H 11 pz Ryd( 4p) 0.00001 7.80417 660 H 11 dxy Ryd( 3d) 0.00004 4.73456 661 H 11 dxy Ryd( 4d) 0.00000 10.45482 662 H 11 dxz Ryd( 3d) 0.00006 3.87302 663 H 11 dxz Ryd( 4d) 0.00000 9.43798 664 H 11 dyz Ryd( 3d) 0.00002 3.93662 665 H 11 dyz Ryd( 4d) 0.00000 9.24469 666 H 11 dx2y2 Ryd( 3d) 0.00006 4.34278 667 H 11 dx2y2 Ryd( 4d) 0.00000 9.81819 668 H 11 dz2 Ryd( 3d) 0.00002 3.91724 669 H 11 dz2 Ryd( 4d) 0.00000 9.54645 670 H 11 f(0) Ryd( 4f) 0.00000 7.16621 671 H 11 f(c1) Ryd( 4f) 0.00001 7.57738 672 H 11 f(s1) Ryd( 4f) 0.00001 7.31636 673 H 11 f(c2) Ryd( 4f) 0.00000 7.79296 674 H 11 f(s2) Ryd( 4f) 0.00000 7.36706 675 H 11 f(c3) Ryd( 4f) 0.00001 7.56538 676 H 11 f(s3) Ryd( 4f) 0.00002 7.93530 677 H 12 s Val( 1s) 0.40163 -0.01273 678 H 12 s Ryd( 2s) 0.00046 1.26758 679 H 12 s Ryd( 3s) 0.00006 1.31483 680 H 12 s Ryd( 4s) 0.00000 6.29867 681 H 12 px Ryd( 2p) 0.00027 3.93996 682 H 12 px Ryd( 3p) 0.00001 5.26872 683 H 12 px Ryd( 4p) 0.00001 8.60028 684 H 12 py Ryd( 2p) 0.00014 3.25770 685 H 12 py Ryd( 3p) 0.00003 4.65579 686 H 12 py Ryd( 4p) 0.00001 8.06511 687 H 12 pz Ryd( 2p) 0.00005 2.80845 688 H 12 pz Ryd( 3p) 0.00004 3.47469 689 H 12 pz Ryd( 4p) 0.00001 7.60513 690 H 12 dxy Ryd( 3d) 0.00003 4.72474 691 H 12 dxy Ryd( 4d) 0.00000 10.59993 692 H 12 dxz Ryd( 3d) 0.00006 3.87158 693 H 12 dxz Ryd( 4d) 0.00000 9.46660 694 H 12 dyz Ryd( 3d) 0.00002 3.86818 695 H 12 dyz Ryd( 4d) 0.00000 9.33297 696 H 12 dx2y2 Ryd( 3d) 0.00006 4.32778 697 H 12 dx2y2 Ryd( 4d) 0.00000 9.93043 698 H 12 dz2 Ryd( 3d) 0.00002 3.85115 699 H 12 dz2 Ryd( 4d) 0.00000 9.62978 700 H 12 f(0) Ryd( 4f) 0.00000 7.18863 701 H 12 f(c1) Ryd( 4f) 0.00001 7.58036 702 H 12 f(s1) Ryd( 4f) 0.00001 7.29651 703 H 12 f(c2) Ryd( 4f) 0.00000 7.78881 704 H 12 f(s2) Ryd( 4f) 0.00001 7.39295 705 H 12 f(c3) Ryd( 4f) 0.00001 7.61721 706 H 12 f(s3) Ryd( 4f) 0.00002 7.96632 707 C 13 s Cor( 1s) 0.99999 -10.25466 708 C 13 s Val( 2s) 0.52055 -0.24754 709 C 13 s Ryd( 3s) 0.00093 3.55579 710 C 13 s Ryd( 4s) 0.00001 4.79836 711 C 13 s Ryd( 6s) 0.00000 14.34738 712 C 13 s Ryd( 5s) 0.00000 12.12898 713 C 13 s Ryd( 7s) 0.00000 127.05307 714 C 13 px Val( 2p) 0.51442 -0.10532 715 C 13 px Ryd( 3p) 0.00093 1.14364 716 C 13 px Ryd( 4p) 0.00007 1.33877 717 C 13 px Ryd( 5p) 0.00001 5.27183 718 C 13 py Val( 2p) 0.49097 -0.09026 719 C 13 py Ryd( 3p) 0.00092 1.47419 720 C 13 py Ryd( 4p) 0.00005 1.39816 721 C 13 py Ryd( 5p) 0.00001 5.56267 722 C 13 pz Val( 2p) 0.56589 -0.11235 723 C 13 pz Ryd( 3p) 0.00111 1.23666 724 C 13 pz Ryd( 4p) 0.00014 1.45163 725 C 13 pz Ryd( 5p) 0.00001 5.26540 726 C 13 dxy Ryd( 4d) 0.00057 4.35200 727 C 13 dxy Ryd( 3d) 0.00013 3.46108 728 C 13 dxy Ryd( 5d) 0.00001 8.11030 729 C 13 dxz Ryd( 4d) 0.00013 3.95955 730 C 13 dxz Ryd( 3d) 0.00029 2.69521 731 C 13 dxz Ryd( 5d) 0.00000 7.18418 732 C 13 dyz Ryd( 4d) 0.00046 4.61411 733 C 13 dyz Ryd( 3d) 0.00010 4.33206 734 C 13 dyz Ryd( 5d) 0.00000 7.86178 735 C 13 dx2y2 Ryd( 4d) 0.00020 4.07576 736 C 13 dx2y2 Ryd( 3d) 0.00020 2.55973 737 C 13 dx2y2 Ryd( 5d) 0.00000 7.54426 738 C 13 dz2 Ryd( 4d) 0.00038 4.11070 739 C 13 dz2 Ryd( 3d) 0.00018 3.14326 740 C 13 dz2 Ryd( 5d) 0.00000 7.79364 741 C 13 f(0) Ryd( 4f) 0.00005 3.78423 742 C 13 f(0) Ryd( 5f) 0.00001 8.15274 743 C 13 f(c1) Ryd( 4f) 0.00005 3.68925 744 C 13 f(c1) Ryd( 5f) 0.00001 8.01605 745 C 13 f(s1) Ryd( 4f) 0.00031 4.12545 746 C 13 f(s1) Ryd( 5f) 0.00001 7.68128 747 C 13 f(c2) Ryd( 4f) 0.00005 3.63441 748 C 13 f(c2) Ryd( 5f) 0.00000 7.99040 749 C 13 f(s2) Ryd( 4f) 0.00010 3.80818 750 C 13 f(s2) Ryd( 5f) 0.00001 8.06025 751 C 13 f(c3) Ryd( 4f) 0.00008 3.76162 752 C 13 f(c3) Ryd( 5f) 0.00001 8.27451 753 C 13 f(s3) Ryd( 4f) 0.00022 4.06339 754 C 13 f(s3) Ryd( 5f) 0.00001 7.69847 755 C 13 g(0) Ryd( 5g) 0.00004 6.18080 756 C 13 g(c1) Ryd( 5g) 0.00002 6.09788 757 C 13 g(s1) Ryd( 5g) 0.00009 6.23078 758 C 13 g(c2) Ryd( 5g) 0.00005 6.08454 759 C 13 g(s2) Ryd( 5g) 0.00007 6.20556 760 C 13 g(c3) Ryd( 5g) 0.00002 6.25667 761 C 13 g(s3) Ryd( 5g) 0.00003 6.12241 762 C 13 g(c4) Ryd( 5g) 0.00007 6.23446 763 C 13 g(s4) Ryd( 5g) 0.00005 6.25120 764 H 14 s Val( 1s) 0.40281 -0.01609 765 H 14 s Ryd( 3s) 0.00036 1.43426 766 H 14 s Ryd( 2s) 0.00010 1.10608 767 H 14 s Ryd( 4s) 0.00000 6.70264 768 H 14 px Ryd( 2p) 0.00022 4.29272 769 H 14 px Ryd( 3p) 0.00005 7.00166 770 H 14 px Ryd( 4p) 0.00001 8.91904 771 H 14 py Ryd( 2p) 0.00008 3.32959 772 H 14 py Ryd( 3p) 0.00003 4.30303 773 H 14 py Ryd( 4p) 0.00001 7.89382 774 H 14 pz Ryd( 2p) 0.00011 3.03510 775 H 14 pz Ryd( 3p) 0.00003 3.71002 776 H 14 pz Ryd( 4p) 0.00001 7.71321 777 H 14 dxy Ryd( 3d) 0.00004 4.62905 778 H 14 dxy Ryd( 4d) 0.00000 10.15527 779 H 14 dxz Ryd( 3d) 0.00006 4.13301 780 H 14 dxz Ryd( 4d) 0.00000 9.39312 781 H 14 dyz Ryd( 3d) 0.00001 3.72991 782 H 14 dyz Ryd( 4d) 0.00000 9.12292 783 H 14 dx2y2 Ryd( 3d) 0.00007 4.46401 784 H 14 dx2y2 Ryd( 4d) 0.00000 9.77768 785 H 14 dz2 Ryd( 3d) 0.00002 4.01871 786 H 14 dz2 Ryd( 4d) 0.00000 9.38714 787 H 14 f(0) Ryd( 4f) 0.00000 7.20929 788 H 14 f(c1) Ryd( 4f) 0.00001 7.68212 789 H 14 f(s1) Ryd( 4f) 0.00000 7.20233 790 H 14 f(c2) Ryd( 4f) 0.00000 7.64112 791 H 14 f(s2) Ryd( 4f) 0.00000 7.52111 792 H 14 f(c3) Ryd( 4f) 0.00001 7.58674 793 H 14 f(s3) Ryd( 4f) 0.00002 7.91728 794 H 15 s Val( 1s) 0.38896 -0.00151 795 H 15 s Ryd( 3s) 0.00039 1.27822 796 H 15 s Ryd( 2s) 0.00009 1.25024 797 H 15 s Ryd( 4s) 0.00000 6.52135 798 H 15 px Ryd( 2p) 0.00007 2.62768 799 H 15 px Ryd( 3p) 0.00002 3.55552 800 H 15 px Ryd( 4p) 0.00001 7.81923 801 H 15 py Ryd( 2p) 0.00014 2.99564 802 H 15 py Ryd( 3p) 0.00003 4.31689 803 H 15 py Ryd( 4p) 0.00001 8.08632 804 H 15 pz Ryd( 2p) 0.00026 4.08697 805 H 15 pz Ryd( 3p) 0.00003 6.28608 806 H 15 pz Ryd( 4p) 0.00001 9.02208 807 H 15 dxy Ryd( 3d) 0.00001 3.60859 808 H 15 dxy Ryd( 4d) 0.00000 9.25008 809 H 15 dxz Ryd( 3d) 0.00005 3.97004 810 H 15 dxz Ryd( 4d) 0.00000 9.70867 811 H 15 dyz Ryd( 3d) 0.00004 4.58389 812 H 15 dyz Ryd( 4d) 0.00000 10.39681 813 H 15 dx2y2 Ryd( 3d) 0.00004 3.46885 814 H 15 dx2y2 Ryd( 4d) 0.00000 9.17179 815 H 15 dz2 Ryd( 3d) 0.00005 4.63306 816 H 15 dz2 Ryd( 4d) 0.00000 10.36783 817 H 15 f(0) Ryd( 4f) 0.00001 7.68850 818 H 15 f(c1) Ryd( 4f) 0.00001 7.74012 819 H 15 f(s1) Ryd( 4f) 0.00002 7.96953 820 H 15 f(c2) Ryd( 4f) 0.00001 7.51199 821 H 15 f(s2) Ryd( 4f) 0.00000 7.52962 822 H 15 f(c3) Ryd( 4f) 0.00000 7.18499 823 H 15 f(s3) Ryd( 4f) 0.00000 7.24481 824 C 16 s Cor( 1s) 0.99999 -10.23139 825 C 16 s Val( 2s) 0.55382 -0.24453 826 C 16 s Ryd( 3s) 0.00048 3.63958 827 C 16 s Ryd( 4s) 0.00001 3.75178 828 C 16 s Ryd( 5s) 0.00000 15.13003 829 C 16 s Ryd( 6s) 0.00000 16.65720 830 C 16 s Ryd( 7s) 0.00000 123.40576 831 C 16 px Val( 2p) 0.59462 -0.11077 832 C 16 px Ryd( 3p) 0.00116 0.91618 833 C 16 px Ryd( 4p) 0.00017 1.07876 834 C 16 px Ryd( 5p) 0.00001 4.96467 835 C 16 py Val( 2p) 0.45533 -0.07915 836 C 16 py Ryd( 3p) 0.00075 1.08206 837 C 16 py Ryd( 4p) 0.00014 1.35858 838 C 16 py Ryd( 5p) 0.00000 5.59241 839 C 16 pz Val( 2p) 0.57236 -0.10650 840 C 16 pz Ryd( 3p) 0.00082 0.88350 841 C 16 pz Ryd( 4p) 0.00002 1.13546 842 C 16 pz Ryd( 5p) 0.00000 5.12242 843 C 16 dxy Ryd( 4d) 0.00049 3.35172 844 C 16 dxy Ryd( 3d) 0.00009 2.69767 845 C 16 dxy Ryd( 5d) 0.00000 7.96379 846 C 16 dxz Ryd( 4d) 0.00046 3.14541 847 C 16 dxz Ryd( 3d) 0.00006 2.92739 848 C 16 dxz Ryd( 5d) 0.00000 7.60263 849 C 16 dyz Ryd( 4d) 0.00057 3.56505 850 C 16 dyz Ryd( 3d) 0.00008 3.32961 851 C 16 dyz Ryd( 5d) 0.00000 7.85740 852 C 16 dx2y2 Ryd( 4d) 0.00038 3.34624 853 C 16 dx2y2 Ryd( 3d) 0.00011 3.06831 854 C 16 dx2y2 Ryd( 5d) 0.00000 7.52821 855 C 16 dz2 Ryd( 4d) 0.00042 3.29852 856 C 16 dz2 Ryd( 3d) 0.00006 2.86090 857 C 16 dz2 Ryd( 5d) 0.00000 7.70897 858 C 16 f(0) Ryd( 4f) 0.00009 3.38645 859 C 16 f(0) Ryd( 5f) 0.00000 8.42448 860 C 16 f(c1) Ryd( 4f) 0.00012 3.73853 861 C 16 f(c1) Ryd( 5f) 0.00000 8.51112 862 C 16 f(s1) Ryd( 4f) 0.00004 3.51672 863 C 16 f(s1) Ryd( 5f) 0.00001 8.19767 864 C 16 f(c2) Ryd( 4f) 0.00008 3.24542 865 C 16 f(c2) Ryd( 5f) 0.00000 8.39687 866 C 16 f(s2) Ryd( 4f) 0.00014 3.57489 867 C 16 f(s2) Ryd( 5f) 0.00001 8.36295 868 C 16 f(c3) Ryd( 4f) 0.00003 3.54145 869 C 16 f(c3) Ryd( 5f) 0.00001 8.47999 870 C 16 f(s3) Ryd( 4f) 0.00017 3.55498 871 C 16 f(s3) Ryd( 5f) 0.00001 7.96391 872 C 16 g(0) Ryd( 5g) 0.00005 6.01393 873 C 16 g(c1) Ryd( 5g) 0.00009 6.10855 874 C 16 g(s1) Ryd( 5g) 0.00005 6.23979 875 C 16 g(c2) Ryd( 5g) 0.00004 6.10272 876 C 16 g(s2) Ryd( 5g) 0.00008 6.11624 877 C 16 g(c3) Ryd( 5g) 0.00005 6.14358 878 C 16 g(s3) Ryd( 5g) 0.00007 6.22154 879 C 16 g(c4) Ryd( 5g) 0.00005 6.09663 880 C 16 g(s4) Ryd( 5g) 0.00005 6.18609 881 H 17 s Val( 1s) 0.38757 0.02641 882 H 17 s Ryd( 3s) 0.00062 1.25115 883 H 17 s Ryd( 2s) 0.00007 1.00108 884 H 17 s Ryd( 4s) 0.00000 6.44043 885 H 17 px Ryd( 2p) 0.00014 3.18463 886 H 17 px Ryd( 3p) 0.00004 4.62919 887 H 17 px Ryd( 4p) 0.00001 8.44507 888 H 17 py Ryd( 2p) 0.00011 3.08007 889 H 17 py Ryd( 3p) 0.00002 4.57578 890 H 17 py Ryd( 4p) 0.00000 8.42795 891 H 17 pz Ryd( 2p) 0.00019 2.88589 892 H 17 pz Ryd( 3p) 0.00003 4.30443 893 H 17 pz Ryd( 4p) 0.00000 8.29076 894 H 17 dxy Ryd( 3d) 0.00004 4.30347 895 H 17 dxy Ryd( 4d) 0.00000 9.76218 896 H 17 dxz Ryd( 3d) 0.00002 4.02042 897 H 17 dxz Ryd( 4d) 0.00000 9.92678 898 H 17 dyz Ryd( 3d) 0.00003 4.09670 899 H 17 dyz Ryd( 4d) 0.00000 9.67716 900 H 17 dx2y2 Ryd( 3d) 0.00005 4.14901 901 H 17 dx2y2 Ryd( 4d) 0.00000 9.43925 902 H 17 dz2 Ryd( 3d) 0.00004 3.96831 903 H 17 dz2 Ryd( 4d) 0.00000 9.40389 904 H 17 f(0) Ryd( 4f) 0.00001 7.72268 905 H 17 f(c1) Ryd( 4f) 0.00001 7.52507 906 H 17 f(s1) Ryd( 4f) 0.00000 7.50308 907 H 17 f(c2) Ryd( 4f) 0.00000 7.42413 908 H 17 f(s2) Ryd( 4f) 0.00002 7.49963 909 H 17 f(c3) Ryd( 4f) 0.00000 7.56740 910 H 17 f(s3) Ryd( 4f) 0.00001 7.65569 911 H 18 s Val( 1s) 0.38390 0.03627 912 H 18 s Ryd( 3s) 0.00054 1.47266 913 H 18 s Ryd( 2s) 0.00006 1.02368 914 H 18 s Ryd( 4s) 0.00000 6.39834 915 H 18 px Ryd( 2p) 0.00023 2.33525 916 H 18 px Ryd( 3p) 0.00003 3.96624 917 H 18 px Ryd( 4p) 0.00001 8.15946 918 H 18 py Ryd( 2p) 0.00014 2.28538 919 H 18 py Ryd( 3p) 0.00004 3.75985 920 H 18 py Ryd( 4p) 0.00000 8.12201 921 H 18 pz Ryd( 2p) 0.00021 3.76756 922 H 18 pz Ryd( 3p) 0.00002 6.30067 923 H 18 pz Ryd( 4p) 0.00000 8.75014 924 H 18 dxy Ryd( 3d) 0.00002 3.48374 925 H 18 dxy Ryd( 4d) 0.00000 9.04883 926 H 18 dxz Ryd( 3d) 0.00005 4.45512 927 H 18 dxz Ryd( 4d) 0.00000 9.89282 928 H 18 dyz Ryd( 3d) 0.00005 4.26851 929 H 18 dyz Ryd( 4d) 0.00000 9.63397 930 H 18 dx2y2 Ryd( 3d) 0.00002 3.41422 931 H 18 dx2y2 Ryd( 4d) 0.00000 9.00512 932 H 18 dz2 Ryd( 3d) 0.00007 4.73952 933 H 18 dz2 Ryd( 4d) 0.00000 10.12319 934 H 18 f(0) Ryd( 4f) 0.00001 7.74367 935 H 18 f(c1) Ryd( 4f) 0.00002 7.86621 936 H 18 f(s1) Ryd( 4f) 0.00001 7.79634 937 H 18 f(c2) Ryd( 4f) 0.00000 7.59211 938 H 18 f(s2) Ryd( 4f) 0.00000 7.65458 939 H 18 f(c3) Ryd( 4f) 0.00000 7.15092 940 H 18 f(s3) Ryd( 4f) 0.00000 7.16179 941 H 19 s Val( 1s) 0.40878 -0.00154 942 H 19 s Ryd( 3s) 0.00042 1.31097 943 H 19 s Ryd( 2s) 0.00004 1.23796 944 H 19 s Ryd( 4s) 0.00000 5.86217 945 H 19 px Ryd( 2p) 0.00024 3.91132 946 H 19 px Ryd( 3p) 0.00002 5.36928 947 H 19 px Ryd( 4p) 0.00001 8.52395 948 H 19 py Ryd( 2p) 0.00009 3.11165 949 H 19 py Ryd( 3p) 0.00004 3.81926 950 H 19 py Ryd( 4p) 0.00001 8.16800 951 H 19 pz Ryd( 2p) 0.00005 2.66708 952 H 19 pz Ryd( 3p) 0.00002 3.16078 953 H 19 pz Ryd( 4p) 0.00001 7.75079 954 H 19 dxy Ryd( 3d) 0.00004 4.63753 955 H 19 dxy Ryd( 4d) 0.00000 10.31180 956 H 19 dxz Ryd( 3d) 0.00005 4.15048 957 H 19 dxz Ryd( 4d) 0.00000 9.52022 958 H 19 dyz Ryd( 3d) 0.00002 3.68296 959 H 19 dyz Ryd( 4d) 0.00000 9.14200 960 H 19 dx2y2 Ryd( 3d) 0.00005 4.50584 961 H 19 dx2y2 Ryd( 4d) 0.00000 10.02051 962 H 19 dz2 Ryd( 3d) 0.00002 3.73013 963 H 19 dz2 Ryd( 4d) 0.00000 9.43914 964 H 19 f(0) Ryd( 4f) 0.00000 7.18614 965 H 19 f(c1) Ryd( 4f) 0.00001 7.67637 966 H 19 f(s1) Ryd( 4f) 0.00000 7.20775 967 H 19 f(c2) Ryd( 4f) 0.00000 7.77709 968 H 19 f(s2) Ryd( 4f) 0.00000 7.51758 969 H 19 f(c3) Ryd( 4f) 0.00001 7.62248 970 H 19 f(s3) Ryd( 4f) 0.00002 8.01273 971 C 20 s Cor( 1s) 0.99999 -10.22212 972 C 20 s Val( 2s) 0.55445 -0.23748 973 C 20 s Ryd( 3s) 0.00041 2.98481 974 C 20 s Ryd( 4s) 0.00001 4.83565 975 C 20 s Ryd( 5s) 0.00000 13.22927 976 C 20 s Ryd( 6s) 0.00000 18.73776 977 C 20 s Ryd( 7s) 0.00000 122.59073 978 C 20 px Val( 2p) 0.49029 -0.07926 979 C 20 px Ryd( 3p) 0.00116 0.98366 980 C 20 px Ryd( 4p) 0.00014 1.25555 981 C 20 px Ryd( 5p) 0.00001 5.81645 982 C 20 py Val( 2p) 0.61283 -0.10620 983 C 20 py Ryd( 3p) 0.00079 0.86741 984 C 20 py Ryd( 4p) 0.00004 0.93561 985 C 20 py Ryd( 5p) 0.00001 5.16536 986 C 20 pz Val( 2p) 0.52161 -0.08422 987 C 20 pz Ryd( 3p) 0.00073 1.03278 988 C 20 pz Ryd( 4p) 0.00022 1.20911 989 C 20 pz Ryd( 5p) 0.00001 5.42995 990 C 20 dxy Ryd( 4d) 0.00042 3.25039 991 C 20 dxy Ryd( 3d) 0.00006 3.12624 992 C 20 dxy Ryd( 5d) 0.00000 7.74434 993 C 20 dxz Ryd( 4d) 0.00062 3.57894 994 C 20 dxz Ryd( 3d) 0.00007 3.67937 995 C 20 dxz Ryd( 5d) 0.00000 7.82266 996 C 20 dyz Ryd( 4d) 0.00018 2.96129 997 C 20 dyz Ryd( 3d) 0.00008 2.87856 998 C 20 dyz Ryd( 5d) 0.00000 7.05234 999 C 20 dx2y2 Ryd( 4d) 0.00057 3.24273 1000 C 20 dx2y2 Ryd( 3d) 0.00008 3.24754 1001 C 20 dx2y2 Ryd( 5d) 0.00000 7.60481 1002 C 20 dz2 Ryd( 4d) 0.00053 3.25004 1003 C 20 dz2 Ryd( 3d) 0.00006 2.93798 1004 C 20 dz2 Ryd( 5d) 0.00000 8.00603 1005 C 20 f(0) Ryd( 4f) 0.00017 3.60479 1006 C 20 f(0) Ryd( 5f) 0.00000 8.66603 1007 C 20 f(c1) Ryd( 4f) 0.00013 3.63567 1008 C 20 f(c1) Ryd( 5f) 0.00001 8.53537 1009 C 20 f(s1) Ryd( 4f) 0.00006 3.46057 1010 C 20 f(s1) Ryd( 5f) 0.00000 8.30732 1011 C 20 f(c2) Ryd( 4f) 0.00006 3.25841 1012 C 20 f(c2) Ryd( 5f) 0.00000 8.37532 1013 C 20 f(s2) Ryd( 4f) 0.00003 3.43670 1014 C 20 f(s2) Ryd( 5f) 0.00001 8.24103 1015 C 20 f(c3) Ryd( 4f) 0.00010 3.48488 1016 C 20 f(c3) Ryd( 5f) 0.00000 8.63755 1017 C 20 f(s3) Ryd( 4f) 0.00013 3.72023 1018 C 20 f(s3) Ryd( 5f) 0.00001 8.63916 1019 C 20 g(0) Ryd( 5g) 0.00008 6.10616 1020 C 20 g(c1) Ryd( 5g) 0.00008 6.21602 1021 C 20 g(s1) Ryd( 5g) 0.00005 5.99106 1022 C 20 g(c2) Ryd( 5g) 0.00004 6.25080 1023 C 20 g(s2) Ryd( 5g) 0.00004 6.09693 1024 C 20 g(c3) Ryd( 5g) 0.00004 6.23527 1025 C 20 g(s3) Ryd( 5g) 0.00004 6.19432 1026 C 20 g(c4) Ryd( 5g) 0.00007 6.06744 1027 C 20 g(s4) Ryd( 5g) 0.00008 6.14864 1028 H 21 s Val( 1s) 0.38863 0.03356 1029 H 21 s Ryd( 3s) 0.00046 1.34152 1030 H 21 s Ryd( 2s) 0.00011 0.98846 1031 H 21 s Ryd( 4s) 0.00000 6.36463 1032 H 21 px Ryd( 2p) 0.00013 2.43648 1033 H 21 px Ryd( 3p) 0.00004 3.81167 1034 H 21 px Ryd( 4p) 0.00001 8.14816 1035 H 21 py Ryd( 2p) 0.00024 4.07118 1036 H 21 py Ryd( 3p) 0.00002 6.54982 1037 H 21 py Ryd( 4p) 0.00000 8.93682 1038 H 21 pz Ryd( 2p) 0.00009 2.36256 1039 H 21 pz Ryd( 3p) 0.00003 3.36903 1040 H 21 pz Ryd( 4p) 0.00001 8.13049 1041 H 21 dxy Ryd( 3d) 0.00006 4.56208 1042 H 21 dxy Ryd( 4d) 0.00000 9.87612 1043 H 21 dxz Ryd( 3d) 0.00001 3.41906 1044 H 21 dxz Ryd( 4d) 0.00000 8.96950 1045 H 21 dyz Ryd( 3d) 0.00006 4.24504 1046 H 21 dyz Ryd( 4d) 0.00000 9.59862 1047 H 21 dx2y2 Ryd( 3d) 0.00004 4.56991 1048 H 21 dx2y2 Ryd( 4d) 0.00000 10.42179 1049 H 21 dz2 Ryd( 3d) 0.00002 3.72377 1050 H 21 dz2 Ryd( 4d) 0.00000 9.45444 1051 H 21 f(0) Ryd( 4f) 0.00000 7.20067 1052 H 21 f(c1) Ryd( 4f) 0.00000 7.06298 1053 H 21 f(s1) Ryd( 4f) 0.00001 7.83247 1054 H 21 f(c2) Ryd( 4f) 0.00000 7.49111 1055 H 21 f(s2) Ryd( 4f) 0.00000 7.74077 1056 H 21 f(c3) Ryd( 4f) 0.00002 7.86361 1057 H 21 f(s3) Ryd( 4f) 0.00001 7.74794 1058 H 22 s Val( 1s) 0.37999 0.04782 1059 H 22 s Ryd( 3s) 0.00102 1.30847 1060 H 22 s Ryd( 2s) 0.00018 1.13072 1061 H 22 s Ryd( 4s) 0.00001 6.15571 1062 H 22 px Ryd( 2p) 0.00022 3.31717 1063 H 22 px Ryd( 3p) 0.00004 5.70163 1064 H 22 px Ryd( 4p) 0.00001 8.60625 1065 H 22 py Ryd( 2p) 0.00022 2.83000 1066 H 22 py Ryd( 3p) 0.00003 4.78431 1067 H 22 py Ryd( 4p) 0.00000 8.34900 1068 H 22 pz Ryd( 2p) 0.00012 2.39549 1069 H 22 pz Ryd( 3p) 0.00002 3.69235 1070 H 22 pz Ryd( 4p) 0.00000 8.21083 1071 H 22 dxy Ryd( 3d) 0.00003 4.53625 1072 H 22 dxy Ryd( 4d) 0.00000 10.41619 1073 H 22 dxz Ryd( 3d) 0.00003 4.22966 1074 H 22 dxz Ryd( 4d) 0.00000 9.58020 1075 H 22 dyz Ryd( 3d) 0.00003 3.58376 1076 H 22 dyz Ryd( 4d) 0.00000 9.31022 1077 H 22 dx2y2 Ryd( 3d) 0.00006 4.45912 1078 H 22 dx2y2 Ryd( 4d) 0.00000 9.58341 1079 H 22 dz2 Ryd( 3d) 0.00002 3.79362 1080 H 22 dz2 Ryd( 4d) 0.00000 9.34568 1081 H 22 f(0) Ryd( 4f) 0.00001 7.39183 1082 H 22 f(c1) Ryd( 4f) 0.00001 7.53167 1083 H 22 f(s1) Ryd( 4f) 0.00000 7.32079 1084 H 22 f(c2) Ryd( 4f) 0.00000 7.74373 1085 H 22 f(s2) Ryd( 4f) 0.00001 7.40882 1086 H 22 f(c3) Ryd( 4f) 0.00001 7.65479 1087 H 22 f(s3) Ryd( 4f) 0.00002 7.89445 1088 H 23 s Val( 1s) 0.41007 0.00639 1089 H 23 s Ryd( 3s) 0.00046 1.30032 1090 H 23 s Ryd( 2s) 0.00006 1.08176 1091 H 23 s Ryd( 4s) 0.00000 5.99766 1092 H 23 px Ryd( 2p) 0.00007 2.79039 1093 H 23 px Ryd( 3p) 0.00004 3.40245 1094 H 23 px Ryd( 4p) 0.00001 7.89914 1095 H 23 py Ryd( 2p) 0.00006 2.56083 1096 H 23 py Ryd( 3p) 0.00001 3.27678 1097 H 23 py Ryd( 4p) 0.00001 7.75647 1098 H 23 pz Ryd( 2p) 0.00028 4.01620 1099 H 23 pz Ryd( 3p) 0.00002 6.06834 1100 H 23 pz Ryd( 4p) 0.00001 8.89732 1101 H 23 dxy Ryd( 3d) 0.00001 3.36713 1102 H 23 dxy Ryd( 4d) 0.00000 8.99007 1103 H 23 dxz Ryd( 3d) 0.00004 4.59230 1104 H 23 dxz Ryd( 4d) 0.00000 10.03157 1105 H 23 dyz Ryd( 3d) 0.00007 4.40937 1106 H 23 dyz Ryd( 4d) 0.00000 9.77836 1107 H 23 dx2y2 Ryd( 3d) 0.00001 3.34556 1108 H 23 dx2y2 Ryd( 4d) 0.00000 8.94326 1109 H 23 dz2 Ryd( 3d) 0.00005 5.04511 1110 H 23 dz2 Ryd( 4d) 0.00000 10.67155 1111 H 23 f(0) Ryd( 4f) 0.00002 7.85008 1112 H 23 f(c1) Ryd( 4f) 0.00001 7.87496 1113 H 23 f(s1) Ryd( 4f) 0.00001 7.73146 1114 H 23 f(c2) Ryd( 4f) 0.00000 7.70905 1115 H 23 f(s2) Ryd( 4f) 0.00000 7.75720 1116 H 23 f(c3) Ryd( 4f) 0.00000 7.03826 1117 H 23 f(s3) Ryd( 4f) 0.00000 7.05744 1118 C 24 s Cor( 1s) 0.99999 -10.25459 1119 C 24 s Val( 2s) 0.52456 -0.25077 1120 C 24 s Ryd( 3s) 0.00138 3.51287 1121 C 24 s Ryd( 4s) 0.00002 4.08563 1122 C 24 s Ryd( 6s) 0.00000 15.48337 1123 C 24 s Ryd( 5s) 0.00000 12.90591 1124 C 24 s Ryd( 7s) 0.00000 126.57109 1125 C 24 px Val( 2p) 0.51437 -0.10071 1126 C 24 px Ryd( 4p) 0.00171 1.26620 1127 C 24 px Ryd( 3p) 0.00023 1.49570 1128 C 24 px Ryd( 5p) 0.00001 5.24959 1129 C 24 py Val( 2p) 0.49893 -0.08905 1130 C 24 py Ryd( 4p) 0.00094 1.57999 1131 C 24 py Ryd( 3p) 0.00007 1.22635 1132 C 24 py Ryd( 5p) 0.00001 6.06721 1133 C 24 pz Val( 2p) 0.55415 -0.11314 1134 C 24 pz Ryd( 4p) 0.00091 1.16917 1135 C 24 pz Ryd( 3p) 0.00004 1.23469 1136 C 24 pz Ryd( 5p) 0.00001 5.25704 1137 C 24 dxy Ryd( 4d) 0.00039 3.90473 1138 C 24 dxy Ryd( 3d) 0.00023 3.28402 1139 C 24 dxy Ryd( 5d) 0.00000 8.05343 1140 C 24 dxz Ryd( 4d) 0.00044 3.89200 1141 C 24 dxz Ryd( 3d) 0.00022 3.43687 1142 C 24 dxz Ryd( 5d) 0.00000 7.57731 1143 C 24 dyz Ryd( 4d) 0.00031 4.04784 1144 C 24 dyz Ryd( 3d) 0.00022 3.49891 1145 C 24 dyz Ryd( 5d) 0.00000 7.09388 1146 C 24 dx2y2 Ryd( 4d) 0.00037 4.26382 1147 C 24 dx2y2 Ryd( 3d) 0.00017 3.53558 1148 C 24 dx2y2 Ryd( 5d) 0.00000 7.47859 1149 C 24 dz2 Ryd( 4d) 0.00044 3.94266 1150 C 24 dz2 Ryd( 3d) 0.00017 3.00938 1151 C 24 dz2 Ryd( 5d) 0.00000 8.13271 1152 C 24 f(0) Ryd( 4f) 0.00019 3.81274 1153 C 24 f(0) Ryd( 5f) 0.00001 8.28130 1154 C 24 f(c1) Ryd( 4f) 0.00014 3.94774 1155 C 24 f(c1) Ryd( 5f) 0.00001 8.03981 1156 C 24 f(s1) Ryd( 4f) 0.00005 3.80862 1157 C 24 f(s1) Ryd( 5f) 0.00001 7.96284 1158 C 24 f(c2) Ryd( 4f) 0.00005 3.54686 1159 C 24 f(c2) Ryd( 5f) 0.00001 7.79473 1160 C 24 f(s2) Ryd( 4f) 0.00012 3.54999 1161 C 24 f(s2) Ryd( 5f) 0.00000 8.10162 1162 C 24 f(c3) Ryd( 4f) 0.00006 3.96159 1163 C 24 f(c3) Ryd( 5f) 0.00001 8.07040 1164 C 24 f(s3) Ryd( 4f) 0.00030 4.02208 1165 C 24 f(s3) Ryd( 5f) 0.00001 7.47642 1166 C 24 g(0) Ryd( 5g) 0.00008 6.12599 1167 C 24 g(c1) Ryd( 5g) 0.00008 6.14027 1168 C 24 g(s1) Ryd( 5g) 0.00004 6.15070 1169 C 24 g(c2) Ryd( 5g) 0.00003 6.12183 1170 C 24 g(s2) Ryd( 5g) 0.00005 6.21853 1171 C 24 g(c3) Ryd( 5g) 0.00002 6.20494 1172 C 24 g(s3) Ryd( 5g) 0.00006 6.29737 1173 C 24 g(c4) Ryd( 5g) 0.00006 6.15958 1174 C 24 g(s4) Ryd( 5g) 0.00006 6.22481 1175 H 25 s Val( 1s) 0.38129 0.01852 1176 H 25 s Ryd( 3s) 0.00077 1.70822 1177 H 25 s Ryd( 2s) 0.00007 1.09649 1178 H 25 s Ryd( 4s) 0.00001 6.28579 1179 H 25 px Ryd( 2p) 0.00019 2.63120 1180 H 25 px Ryd( 3p) 0.00004 3.99325 1181 H 25 px Ryd( 4p) 0.00001 8.03414 1182 H 25 py Ryd( 2p) 0.00023 2.32098 1183 H 25 py Ryd( 3p) 0.00003 3.84489 1184 H 25 py Ryd( 4p) 0.00001 7.82495 1185 H 25 pz Ryd( 2p) 0.00018 4.45024 1186 H 25 pz Ryd( 3p) 0.00005 6.95172 1187 H 25 pz Ryd( 4p) 0.00000 9.21398 1188 H 25 dxy Ryd( 3d) 0.00001 3.42567 1189 H 25 dxy Ryd( 4d) 0.00000 8.97533 1190 H 25 dxz Ryd( 3d) 0.00006 4.49943 1191 H 25 dxz Ryd( 4d) 0.00000 9.98416 1192 H 25 dyz Ryd( 3d) 0.00006 4.36375 1193 H 25 dyz Ryd( 4d) 0.00000 9.54683 1194 H 25 dx2y2 Ryd( 3d) 0.00002 3.41008 1195 H 25 dx2y2 Ryd( 4d) 0.00000 8.99845 1196 H 25 dz2 Ryd( 3d) 0.00007 5.11277 1197 H 25 dz2 Ryd( 4d) 0.00001 10.40994 1198 H 25 f(0) Ryd( 4f) 0.00002 7.86733 1199 H 25 f(c1) Ryd( 4f) 0.00002 7.83031 1200 H 25 f(s1) Ryd( 4f) 0.00001 7.65863 1201 H 25 f(c2) Ryd( 4f) 0.00000 7.69925 1202 H 25 f(s2) Ryd( 4f) 0.00000 7.70660 1203 H 25 f(c3) Ryd( 4f) 0.00000 7.00773 1204 H 25 f(s3) Ryd( 4f) 0.00000 7.04838 1205 H 26 s Val( 1s) 0.39987 -0.01346 1206 H 26 s Ryd( 3s) 0.00043 1.37399 1207 H 26 s Ryd( 2s) 0.00007 1.17799 1208 H 26 s Ryd( 4s) 0.00000 6.42922 1209 H 26 px Ryd( 2p) 0.00029 4.05754 1210 H 26 px Ryd( 3p) 0.00003 5.87268 1211 H 26 px Ryd( 4p) 0.00001 8.80762 1212 H 26 py Ryd( 2p) 0.00011 3.22552 1213 H 26 py Ryd( 3p) 0.00003 4.40318 1214 H 26 py Ryd( 4p) 0.00001 7.89508 1215 H 26 pz Ryd( 2p) 0.00007 2.61955 1216 H 26 pz Ryd( 3p) 0.00003 3.47259 1217 H 26 pz Ryd( 4p) 0.00001 7.52995 1218 H 26 dxy Ryd( 3d) 0.00004 4.69096 1219 H 26 dxy Ryd( 4d) 0.00000 10.59000 1220 H 26 dxz Ryd( 3d) 0.00006 4.13778 1221 H 26 dxz Ryd( 4d) 0.00000 9.59398 1222 H 26 dyz Ryd( 3d) 0.00002 3.52121 1223 H 26 dyz Ryd( 4d) 0.00000 9.16243 1224 H 26 dx2y2 Ryd( 3d) 0.00006 4.54092 1225 H 26 dx2y2 Ryd( 4d) 0.00000 10.00369 1226 H 26 dz2 Ryd( 3d) 0.00002 3.85429 1227 H 26 dz2 Ryd( 4d) 0.00000 9.56049 1228 H 26 f(0) Ryd( 4f) 0.00000 7.17346 1229 H 26 f(c1) Ryd( 4f) 0.00001 7.71797 1230 H 26 f(s1) Ryd( 4f) 0.00000 7.17285 1231 H 26 f(c2) Ryd( 4f) 0.00000 7.74181 1232 H 26 f(s2) Ryd( 4f) 0.00000 7.43270 1233 H 26 f(c3) Ryd( 4f) 0.00001 7.60337 1234 H 26 f(s3) Ryd( 4f) 0.00002 8.03021 1235 C 27 s Cor( 1s) 0.99999 -10.25852 1236 C 27 s Val( 2s) 0.52252 -0.25381 1237 C 27 s Ryd( 3s) 0.00125 3.66965 1238 C 27 s Ryd( 4s) 0.00001 4.13633 1239 C 27 s Ryd( 6s) 0.00000 15.22218 1240 C 27 s Ryd( 5s) 0.00000 11.62934 1241 C 27 s Ryd( 7s) 0.00000 126.68224 1242 C 27 px Val( 2p) 0.47060 -0.09891 1243 C 27 px Ryd( 3p) 0.00103 1.13429 1244 C 27 px Ryd( 4p) 0.00013 1.59267 1245 C 27 px Ryd( 5p) 0.00001 5.56339 1246 C 27 py Val( 2p) 0.50881 -0.09635 1247 C 27 py Ryd( 3p) 0.00088 1.57302 1248 C 27 py Ryd( 4p) 0.00008 1.32123 1249 C 27 py Ryd( 5p) 0.00001 5.59366 1250 C 27 pz Val( 2p) 0.59353 -0.12616 1251 C 27 pz Ryd( 3p) 0.00109 1.27388 1252 C 27 pz Ryd( 4p) 0.00002 1.39454 1253 C 27 pz Ryd( 5p) 0.00001 4.83144 1254 C 27 dxy Ryd( 4d) 0.00044 4.14970 1255 C 27 dxy Ryd( 3d) 0.00020 3.42392 1256 C 27 dxy Ryd( 5d) 0.00000 7.74536 1257 C 27 dxz Ryd( 4d) 0.00036 4.09152 1258 C 27 dxz Ryd( 3d) 0.00015 2.69583 1259 C 27 dxz Ryd( 5d) 0.00000 8.16614 1260 C 27 dyz Ryd( 4d) 0.00023 4.19621 1261 C 27 dyz Ryd( 3d) 0.00018 3.36842 1262 C 27 dyz Ryd( 5d) 0.00000 7.63024 1263 C 27 dx2y2 Ryd( 4d) 0.00036 4.48295 1264 C 27 dx2y2 Ryd( 3d) 0.00019 3.77709 1265 C 27 dx2y2 Ryd( 5d) 0.00000 7.32382 1266 C 27 dz2 Ryd( 4d) 0.00034 4.10944 1267 C 27 dz2 Ryd( 3d) 0.00017 3.14880 1268 C 27 dz2 Ryd( 5d) 0.00000 7.78079 1269 C 27 f(0) Ryd( 4f) 0.00007 3.75264 1270 C 27 f(0) Ryd( 5f) 0.00001 8.31319 1271 C 27 f(c1) Ryd( 4f) 0.00020 3.89203 1272 C 27 f(c1) Ryd( 5f) 0.00001 8.10034 1273 C 27 f(s1) Ryd( 4f) 0.00007 3.64474 1274 C 27 f(s1) Ryd( 5f) 0.00001 7.92751 1275 C 27 f(c2) Ryd( 4f) 0.00010 3.71850 1276 C 27 f(c2) Ryd( 5f) 0.00001 8.13164 1277 C 27 f(s2) Ryd( 4f) 0.00012 3.96486 1278 C 27 f(s2) Ryd( 5f) 0.00001 7.79696 1279 C 27 f(c3) Ryd( 4f) 0.00007 3.89161 1280 C 27 f(c3) Ryd( 5f) 0.00002 7.54577 1281 C 27 f(s3) Ryd( 4f) 0.00024 3.92343 1282 C 27 f(s3) Ryd( 5f) 0.00001 7.78613 1283 C 27 g(0) Ryd( 5g) 0.00005 6.07915 1284 C 27 g(c1) Ryd( 5g) 0.00007 6.19503 1285 C 27 g(s1) Ryd( 5g) 0.00003 6.16829 1286 C 27 g(c2) Ryd( 5g) 0.00005 6.11062 1287 C 27 g(s2) Ryd( 5g) 0.00006 6.15635 1288 C 27 g(c3) Ryd( 5g) 0.00003 6.17497 1289 C 27 g(s3) Ryd( 5g) 0.00005 6.16604 1290 C 27 g(c4) Ryd( 5g) 0.00004 6.27172 1291 C 27 g(s4) Ryd( 5g) 0.00005 6.36789 1292 H 28 s Val( 1s) 0.40017 -0.01719 1293 H 28 s Ryd( 3s) 0.00035 1.59750 1294 H 28 s Ryd( 2s) 0.00011 0.99610 1295 H 28 s Ryd( 4s) 0.00000 6.75854 1296 H 28 px Ryd( 2p) 0.00013 3.33720 1297 H 28 px Ryd( 3p) 0.00005 5.01263 1298 H 28 px Ryd( 4p) 0.00001 8.19559 1299 H 28 py Ryd( 2p) 0.00011 2.87448 1300 H 28 py Ryd( 3p) 0.00003 3.72002 1301 H 28 py Ryd( 4p) 0.00001 7.48440 1302 H 28 pz Ryd( 2p) 0.00018 4.40287 1303 H 28 pz Ryd( 3p) 0.00002 6.45049 1304 H 28 pz Ryd( 4p) 0.00000 8.91263 1305 H 28 dxy Ryd( 3d) 0.00003 3.77844 1306 H 28 dxy Ryd( 4d) 0.00000 9.08499 1307 H 28 dxz Ryd( 3d) 0.00006 4.73791 1308 H 28 dxz Ryd( 4d) 0.00000 9.95084 1309 H 28 dyz Ryd( 3d) 0.00004 4.06741 1310 H 28 dyz Ryd( 4d) 0.00000 9.50833 1311 H 28 dx2y2 Ryd( 3d) 0.00003 3.79267 1312 H 28 dx2y2 Ryd( 4d) 0.00000 9.08390 1313 H 28 dz2 Ryd( 3d) 0.00005 4.60350 1314 H 28 dz2 Ryd( 4d) 0.00000 10.14221 1315 H 28 f(0) Ryd( 4f) 0.00001 7.64924 1316 H 28 f(c1) Ryd( 4f) 0.00003 7.91700 1317 H 28 f(s1) Ryd( 4f) 0.00000 7.69569 1318 H 28 f(c2) Ryd( 4f) 0.00001 7.54054 1319 H 28 f(s2) Ryd( 4f) 0.00000 7.50341 1320 H 28 f(c3) Ryd( 4f) 0.00000 7.23892 1321 H 28 f(s3) Ryd( 4f) 0.00000 7.18960 1322 H 29 s Val( 1s) 0.38828 -0.00702 1323 H 29 s Ryd( 3s) 0.00036 1.45374 1324 H 29 s Ryd( 2s) 0.00009 1.09739 1325 H 29 s Ryd( 4s) 0.00000 6.58271 1326 H 29 px Ryd( 2p) 0.00018 3.24147 1327 H 29 px Ryd( 3p) 0.00004 4.98485 1328 H 29 px Ryd( 4p) 0.00001 8.34147 1329 H 29 py Ryd( 2p) 0.00011 3.17980 1330 H 29 py Ryd( 3p) 0.00002 4.39648 1331 H 29 py Ryd( 4p) 0.00001 8.14852 1332 H 29 pz Ryd( 2p) 0.00019 3.37329 1333 H 29 pz Ryd( 3p) 0.00001 4.91343 1334 H 29 pz Ryd( 4p) 0.00001 8.40098 1335 H 29 dxy Ryd( 3d) 0.00003 4.10381 1336 H 29 dxy Ryd( 4d) 0.00000 9.78309 1337 H 29 dxz Ryd( 3d) 0.00004 4.26287 1338 H 29 dxz Ryd( 4d) 0.00000 9.99911 1339 H 29 dyz Ryd( 3d) 0.00003 3.98876 1340 H 29 dyz Ryd( 4d) 0.00000 9.89703 1341 H 29 dx2y2 Ryd( 3d) 0.00004 3.95453 1342 H 29 dx2y2 Ryd( 4d) 0.00000 9.45399 1343 H 29 dz2 Ryd( 3d) 0.00004 3.99459 1344 H 29 dz2 Ryd( 4d) 0.00000 9.61217 1345 H 29 f(0) Ryd( 4f) 0.00000 7.74215 1346 H 29 f(c1) Ryd( 4f) 0.00001 7.62516 1347 H 29 f(s1) Ryd( 4f) 0.00000 7.53063 1348 H 29 f(c2) Ryd( 4f) 0.00000 7.37533 1349 H 29 f(s2) Ryd( 4f) 0.00002 7.52612 1350 H 29 f(c3) Ryd( 4f) 0.00000 7.48616 1351 H 29 f(s3) Ryd( 4f) 0.00001 7.55945 1352 C 30 s Cor( 1s) 0.99999 -10.24803 1353 C 30 s Val( 2s) 0.52321 -0.24352 1354 C 30 s Ryd( 3s) 0.00083 3.45798 1355 C 30 s Ryd( 4s) 0.00001 5.30686 1356 C 30 s Ryd( 5s) 0.00000 13.86335 1357 C 30 s Ryd( 6s) 0.00000 14.22247 1358 C 30 s Ryd( 7s) 0.00000 126.08382 1359 C 30 px Val( 2p) 0.55731 -0.09779 1360 C 30 px Ryd( 4p) 0.00111 1.42864 1361 C 30 px Ryd( 3p) 0.00012 1.13229 1362 C 30 px Ryd( 5p) 0.00001 5.45647 1363 C 30 py Val( 2p) 0.45218 -0.08291 1364 C 30 py Ryd( 4p) 0.00090 1.17369 1365 C 30 py Ryd( 3p) 0.00006 1.17410 1366 C 30 py Ryd( 5p) 0.00001 5.95035 1367 C 30 pz Val( 2p) 0.55983 -0.10540 1368 C 30 pz Ryd( 4p) 0.00105 1.25265 1369 C 30 pz Ryd( 3p) 0.00018 1.28585 1370 C 30 pz Ryd( 5p) 0.00000 5.58368 1371 C 30 dxy Ryd( 4d) 0.00049 4.05825 1372 C 30 dxy Ryd( 3d) 0.00017 3.28047 1373 C 30 dxy Ryd( 5d) 0.00000 8.32139 1374 C 30 dxz Ryd( 4d) 0.00049 4.41179 1375 C 30 dxz Ryd( 3d) 0.00014 4.07257 1376 C 30 dxz Ryd( 5d) 0.00000 7.80793 1377 C 30 dyz Ryd( 4d) 0.00016 3.77960 1378 C 30 dyz Ryd( 3d) 0.00031 2.91741 1379 C 30 dyz Ryd( 5d) 0.00000 7.07216 1380 C 30 dx2y2 Ryd( 4d) 0.00036 3.89292 1381 C 30 dx2y2 Ryd( 3d) 0.00020 3.25623 1382 C 30 dx2y2 Ryd( 5d) 0.00000 7.18428 1383 C 30 dz2 Ryd( 4d) 0.00043 3.90207 1384 C 30 dz2 Ryd( 3d) 0.00015 3.17009 1385 C 30 dz2 Ryd( 5d) 0.00000 7.90026 1386 C 30 f(0) Ryd( 4f) 0.00009 3.88614 1387 C 30 f(0) Ryd( 5f) 0.00001 8.17851 1388 C 30 f(c1) Ryd( 4f) 0.00028 4.07123 1389 C 30 f(c1) Ryd( 5f) 0.00001 7.81070 1390 C 30 f(s1) Ryd( 4f) 0.00007 3.66850 1391 C 30 f(s1) Ryd( 5f) 0.00000 8.04454 1392 C 30 f(c2) Ryd( 4f) 0.00005 3.53273 1393 C 30 f(c2) Ryd( 5f) 0.00001 7.77821 1394 C 30 f(s2) Ryd( 4f) 0.00007 3.69963 1395 C 30 f(s2) Ryd( 5f) 0.00001 8.19611 1396 C 30 f(c3) Ryd( 4f) 0.00016 3.90049 1397 C 30 f(c3) Ryd( 5f) 0.00001 8.21690 1398 C 30 f(s3) Ryd( 4f) 0.00017 3.97418 1399 C 30 f(s3) Ryd( 5f) 0.00001 7.78819 1400 C 30 g(0) Ryd( 5g) 0.00006 6.19493 1401 C 30 g(c1) Ryd( 5g) 0.00010 6.17513 1402 C 30 g(s1) Ryd( 5g) 0.00002 6.07525 1403 C 30 g(c2) Ryd( 5g) 0.00005 6.15526 1404 C 30 g(s2) Ryd( 5g) 0.00007 6.16403 1405 C 30 g(c3) Ryd( 5g) 0.00002 6.21070 1406 C 30 g(s3) Ryd( 5g) 0.00002 6.17081 1407 C 30 g(c4) Ryd( 5g) 0.00006 6.22966 1408 C 30 g(s4) Ryd( 5g) 0.00008 6.26285 1409 H 31 s Val( 1s) 0.37812 0.02644 1410 H 31 s Ryd( 3s) 0.00082 1.52788 1411 H 31 s Ryd( 2s) 0.00007 1.09293 1412 H 31 s Ryd( 4s) 0.00001 6.54085 1413 H 31 px Ryd( 2p) 0.00015 3.85973 1414 H 31 px Ryd( 3p) 0.00005 5.85584 1415 H 31 px Ryd( 4p) 0.00000 8.65762 1416 H 31 py Ryd( 2p) 0.00015 3.40371 1417 H 31 py Ryd( 3p) 0.00004 5.25436 1418 H 31 py Ryd( 4p) 0.00001 8.41438 1419 H 31 pz Ryd( 2p) 0.00018 2.67505 1420 H 31 pz Ryd( 3p) 0.00003 3.48637 1421 H 31 pz Ryd( 4p) 0.00001 7.86036 1422 H 31 dxy Ryd( 3d) 0.00004 4.83724 1423 H 31 dxy Ryd( 4d) 0.00000 10.61529 1424 H 31 dxz Ryd( 3d) 0.00003 4.00105 1425 H 31 dxz Ryd( 4d) 0.00000 9.43353 1426 H 31 dyz Ryd( 3d) 0.00005 3.73864 1427 H 31 dyz Ryd( 4d) 0.00000 9.19415 1428 H 31 dx2y2 Ryd( 3d) 0.00006 4.43144 1429 H 31 dx2y2 Ryd( 4d) 0.00000 9.76794 1430 H 31 dz2 Ryd( 3d) 0.00002 3.80871 1431 H 31 dz2 Ryd( 4d) 0.00000 9.47356 1432 H 31 f(0) Ryd( 4f) 0.00000 7.16895 1433 H 31 f(c1) Ryd( 4f) 0.00001 7.59104 1434 H 31 f(s1) Ryd( 4f) 0.00001 7.27141 1435 H 31 f(c2) Ryd( 4f) 0.00000 7.82851 1436 H 31 f(s2) Ryd( 4f) 0.00000 7.31454 1437 H 31 f(c3) Ryd( 4f) 0.00001 7.69223 1438 H 31 f(s3) Ryd( 4f) 0.00002 7.90277 1439 H 32 s Val( 1s) 0.40223 -0.01029 1440 H 32 s Ryd( 2s) 0.00051 1.18974 1441 H 32 s Ryd( 3s) 0.00006 1.33184 1442 H 32 s Ryd( 4s) 0.00000 6.38547 1443 H 32 px Ryd( 2p) 0.00013 2.92982 1444 H 32 px Ryd( 3p) 0.00002 3.83041 1445 H 32 px Ryd( 4p) 0.00001 7.81316 1446 H 32 py Ryd( 2p) 0.00006 2.67989 1447 H 32 py Ryd( 3p) 0.00005 3.42276 1448 H 32 py Ryd( 4p) 0.00001 7.67505 1449 H 32 pz Ryd( 2p) 0.00028 4.21806 1450 H 32 pz Ryd( 3p) 0.00002 6.24033 1451 H 32 pz Ryd( 4p) 0.00001 8.89760 1452 H 32 dxy Ryd( 3d) 0.00002 3.56174 1453 H 32 dxy Ryd( 4d) 0.00000 9.14757 1454 H 32 dxz Ryd( 3d) 0.00004 4.62710 1455 H 32 dxz Ryd( 4d) 0.00000 10.41867 1456 H 32 dyz Ryd( 3d) 0.00007 4.15878 1457 H 32 dyz Ryd( 4d) 0.00000 9.61713 1458 H 32 dx2y2 Ryd( 3d) 0.00002 3.43918 1459 H 32 dx2y2 Ryd( 4d) 0.00000 9.10586 1460 H 32 dz2 Ryd( 3d) 0.00004 4.89423 1461 H 32 dz2 Ryd( 4d) 0.00000 10.71092 1462 H 32 f(0) Ryd( 4f) 0.00001 7.80599 1463 H 32 f(c1) Ryd( 4f) 0.00002 7.95802 1464 H 32 f(s1) Ryd( 4f) 0.00000 7.67324 1465 H 32 f(c2) Ryd( 4f) 0.00000 7.61621 1466 H 32 f(s2) Ryd( 4f) 0.00000 7.60171 1467 H 32 f(c3) Ryd( 4f) 0.00000 7.08892 1468 H 32 f(s3) Ryd( 4f) 0.00000 7.12541 1469 C 33 s Cor( 1s) 0.99999 -10.25756 1470 C 33 s Val( 2s) 0.52078 -0.25003 1471 C 33 s Ryd( 3s) 0.00085 3.71691 1472 C 33 s Ryd( 4s) 0.00001 5.11977 1473 C 33 s Ryd( 6s) 0.00000 14.59315 1474 C 33 s Ryd( 5s) 0.00000 11.50431 1475 C 33 s Ryd( 7s) 0.00000 127.22379 1476 C 33 px Val( 2p) 0.55132 -0.10996 1477 C 33 px Ryd( 3p) 0.00087 1.21303 1478 C 33 px Ryd( 4p) 0.00013 1.23429 1479 C 33 px Ryd( 5p) 0.00001 5.18216 1480 C 33 py Val( 2p) 0.59857 -0.12890 1481 C 33 py Ryd( 3p) 0.00137 1.19093 1482 C 33 py Ryd( 4p) 0.00006 1.68884 1483 C 33 py Ryd( 5p) 0.00000 4.84443 1484 C 33 pz Val( 2p) 0.42038 -0.07573 1485 C 33 pz Ryd( 3p) 0.00070 1.52910 1486 C 33 pz Ryd( 4p) 0.00006 1.49721 1487 C 33 pz Ryd( 5p) 0.00001 5.89933 1488 C 33 dxy Ryd( 4d) 0.00032 4.07676 1489 C 33 dxy Ryd( 3d) 0.00020 2.90933 1490 C 33 dxy Ryd( 5d) 0.00000 7.77159 1491 C 33 dxz Ryd( 4d) 0.00039 4.64047 1492 C 33 dxz Ryd( 3d) 0.00014 4.17064 1493 C 33 dxz Ryd( 5d) 0.00000 7.36062 1494 C 33 dyz Ryd( 4d) 0.00020 3.95465 1495 C 33 dyz Ryd( 3d) 0.00020 2.73699 1496 C 33 dyz Ryd( 5d) 0.00000 7.18577 1497 C 33 dx2y2 Ryd( 4d) 0.00027 4.19248 1498 C 33 dx2y2 Ryd( 3d) 0.00019 3.12298 1499 C 33 dx2y2 Ryd( 5d) 0.00000 7.93488 1500 C 33 dz2 Ryd( 4d) 0.00057 4.26490 1501 C 33 dz2 Ryd( 3d) 0.00016 3.25948 1502 C 33 dz2 Ryd( 5d) 0.00001 8.31329 1503 C 33 f(0) Ryd( 4f) 0.00017 4.00393 1504 C 33 f(0) Ryd( 5f) 0.00001 7.96007 1505 C 33 f(c1) Ryd( 4f) 0.00024 4.17258 1506 C 33 f(c1) Ryd( 5f) 0.00001 7.80093 1507 C 33 f(s1) Ryd( 4f) 0.00012 3.93307 1508 C 33 f(s1) Ryd( 5f) 0.00001 7.50940 1509 C 33 f(c2) Ryd( 4f) 0.00006 3.62166 1510 C 33 f(c2) Ryd( 5f) 0.00001 7.99659 1511 C 33 f(s2) Ryd( 4f) 0.00006 3.60082 1512 C 33 f(s2) Ryd( 5f) 0.00001 7.83878 1513 C 33 f(c3) Ryd( 4f) 0.00004 3.62465 1514 C 33 f(c3) Ryd( 5f) 0.00000 8.61027 1515 C 33 f(s3) Ryd( 4f) 0.00016 3.94437 1516 C 33 f(s3) Ryd( 5f) 0.00001 8.10703 1517 C 33 g(0) Ryd( 5g) 0.00006 6.34791 1518 C 33 g(c1) Ryd( 5g) 0.00008 6.38766 1519 C 33 g(s1) Ryd( 5g) 0.00003 6.13380 1520 C 33 g(c2) Ryd( 5g) 0.00004 6.23259 1521 C 33 g(s2) Ryd( 5g) 0.00004 6.22371 1522 C 33 g(c3) Ryd( 5g) 0.00001 6.16521 1523 C 33 g(s3) Ryd( 5g) 0.00004 6.04671 1524 C 33 g(c4) Ryd( 5g) 0.00006 5.97094 1525 C 33 g(s4) Ryd( 5g) 0.00008 6.15004 1526 H 34 s Val( 1s) 0.40201 -0.01803 1527 H 34 s Ryd( 3s) 0.00036 1.50988 1528 H 34 s Ryd( 2s) 0.00010 1.05551 1529 H 34 s Ryd( 4s) 0.00000 6.70074 1530 H 34 px Ryd( 2p) 0.00020 4.15642 1531 H 34 px Ryd( 3p) 0.00003 6.81129 1532 H 34 px Ryd( 4p) 0.00001 8.85007 1533 H 34 py Ryd( 2p) 0.00013 3.53633 1534 H 34 py Ryd( 3p) 0.00003 4.27937 1535 H 34 py Ryd( 4p) 0.00001 8.09091 1536 H 34 pz Ryd( 2p) 0.00009 2.89742 1537 H 34 pz Ryd( 3p) 0.00005 3.92714 1538 H 34 pz Ryd( 4p) 0.00001 7.51626 1539 H 34 dxy Ryd( 3d) 0.00004 4.59009 1540 H 34 dxy Ryd( 4d) 0.00000 10.15880 1541 H 34 dxz Ryd( 3d) 0.00005 4.26335 1542 H 34 dxz Ryd( 4d) 0.00000 9.48279 1543 H 34 dyz Ryd( 3d) 0.00004 3.66356 1544 H 34 dyz Ryd( 4d) 0.00000 9.11343 1545 H 34 dx2y2 Ryd( 3d) 0.00005 4.45535 1546 H 34 dx2y2 Ryd( 4d) 0.00000 9.63622 1547 H 34 dz2 Ryd( 3d) 0.00002 3.95263 1548 H 34 dz2 Ryd( 4d) 0.00000 9.41360 1549 H 34 f(0) Ryd( 4f) 0.00001 7.27997 1550 H 34 f(c1) Ryd( 4f) 0.00001 7.64915 1551 H 34 f(s1) Ryd( 4f) 0.00000 7.17501 1552 H 34 f(c2) Ryd( 4f) 0.00000 7.66394 1553 H 34 f(s2) Ryd( 4f) 0.00001 7.48127 1554 H 34 f(c3) Ryd( 4f) 0.00000 7.50260 1555 H 34 f(s3) Ryd( 4f) 0.00002 7.97104 1556 H 35 s Val( 1s) 0.38837 -0.00403 1557 H 35 s Ryd( 3s) 0.00031 1.42646 1558 H 35 s Ryd( 2s) 0.00008 1.15174 1559 H 35 s Ryd( 4s) 0.00000 6.50754 1560 H 35 px Ryd( 2p) 0.00009 2.58935 1561 H 35 px Ryd( 3p) 0.00002 3.65411 1562 H 35 px Ryd( 4p) 0.00001 7.67772 1563 H 35 py Ryd( 2p) 0.00030 4.50324 1564 H 35 py Ryd( 3p) 0.00002 6.90936 1565 H 35 py Ryd( 4p) 0.00000 9.39103 1566 H 35 pz Ryd( 2p) 0.00007 2.69043 1567 H 35 pz Ryd( 3p) 0.00004 3.61842 1568 H 35 pz Ryd( 4p) 0.00001 7.72147 1569 H 35 dxy Ryd( 3d) 0.00005 4.33073 1570 H 35 dxy Ryd( 4d) 0.00000 9.91233 1571 H 35 dxz Ryd( 3d) 0.00001 3.42892 1572 H 35 dxz Ryd( 4d) 0.00000 9.04186 1573 H 35 dyz Ryd( 3d) 0.00007 4.15815 1574 H 35 dyz Ryd( 4d) 0.00000 9.71983 1575 H 35 dx2y2 Ryd( 3d) 0.00003 4.51925 1576 H 35 dx2y2 Ryd( 4d) 0.00000 10.55602 1577 H 35 dz2 Ryd( 3d) 0.00002 3.78170 1578 H 35 dz2 Ryd( 4d) 0.00000 9.57874 1579 H 35 f(0) Ryd( 4f) 0.00000 7.17910 1580 H 35 f(c1) Ryd( 4f) 0.00000 7.01831 1581 H 35 f(s1) Ryd( 4f) 0.00001 7.85665 1582 H 35 f(c2) Ryd( 4f) 0.00000 7.44681 1583 H 35 f(s2) Ryd( 4f) 0.00000 7.73530 1584 H 35 f(c3) Ryd( 4f) 0.00001 7.72488 1585 H 35 f(s3) Ryd( 4f) 0.00001 7.86424 1586 C 36 s Cor( 1s) 0.99999 -10.23157 1587 C 36 s Val( 2s) 0.55362 -0.24502 1588 C 36 s Ryd( 3s) 0.00050 3.61554 1589 C 36 s Ryd( 4s) 0.00001 3.75945 1590 C 36 s Ryd( 5s) 0.00000 14.76236 1591 C 36 s Ryd( 6s) 0.00000 16.10472 1592 C 36 s Ryd( 7s) 0.00000 124.55021 1593 C 36 px Val( 2p) 0.60757 -0.11317 1594 C 36 px Ryd( 3p) 0.00105 0.96616 1595 C 36 px Ryd( 4p) 0.00021 1.09979 1596 C 36 px Ryd( 5p) 0.00000 4.99044 1597 C 36 py Val( 2p) 0.50583 -0.09009 1598 C 36 py Ryd( 3p) 0.00085 1.01397 1599 C 36 py Ryd( 4p) 0.00014 1.19678 1600 C 36 py Ryd( 5p) 0.00000 5.51276 1601 C 36 pz Val( 2p) 0.50969 -0.09409 1602 C 36 pz Ryd( 3p) 0.00069 0.96124 1603 C 36 pz Ryd( 4p) 0.00003 1.20037 1604 C 36 pz Ryd( 5p) 0.00000 5.49558 1605 C 36 dxy Ryd( 4d) 0.00061 3.40531 1606 C 36 dxy Ryd( 3d) 0.00005 2.76942 1607 C 36 dxy Ryd( 5d) 0.00000 8.23316 1608 C 36 dxz Ryd( 4d) 0.00015 2.98758 1609 C 36 dxz Ryd( 3d) 0.00014 2.47886 1610 C 36 dxz Ryd( 5d) 0.00000 6.98966 1611 C 36 dyz Ryd( 4d) 0.00075 3.72376 1612 C 36 dyz Ryd( 3d) 0.00005 3.61096 1613 C 36 dyz Ryd( 5d) 0.00001 8.14079 1614 C 36 dx2y2 Ryd( 4d) 0.00031 3.18421 1615 C 36 dx2y2 Ryd( 3d) 0.00008 2.91196 1616 C 36 dx2y2 Ryd( 5d) 0.00000 7.33521 1617 C 36 dz2 Ryd( 4d) 0.00047 3.43427 1618 C 36 dz2 Ryd( 3d) 0.00007 2.81556 1619 C 36 dz2 Ryd( 5d) 0.00000 7.99846 1620 C 36 f(0) Ryd( 4f) 0.00006 3.65715 1621 C 36 f(0) Ryd( 5f) 0.00001 8.61038 1622 C 36 f(c1) Ryd( 4f) 0.00003 3.27007 1623 C 36 f(c1) Ryd( 5f) 0.00000 7.89926 1624 C 36 f(s1) Ryd( 4f) 0.00030 3.72300 1625 C 36 f(s1) Ryd( 5f) 0.00001 8.26554 1626 C 36 f(c2) Ryd( 4f) 0.00002 3.36877 1627 C 36 f(c2) Ryd( 5f) 0.00000 8.11268 1628 C 36 f(s2) Ryd( 4f) 0.00003 3.32916 1629 C 36 f(s2) Ryd( 5f) 0.00001 8.39891 1630 C 36 f(c3) Ryd( 4f) 0.00004 3.34261 1631 C 36 f(c3) Ryd( 5f) 0.00000 8.56984 1632 C 36 f(s3) Ryd( 4f) 0.00020 3.73243 1633 C 36 f(s3) Ryd( 5f) 0.00001 8.18006 1634 C 36 g(0) Ryd( 5g) 0.00006 6.19769 1635 C 36 g(c1) Ryd( 5g) 0.00001 5.93600 1636 C 36 g(s1) Ryd( 5g) 0.00011 6.22088 1637 C 36 g(c2) Ryd( 5g) 0.00006 6.33593 1638 C 36 g(s2) Ryd( 5g) 0.00007 6.07821 1639 C 36 g(c3) Ryd( 5g) 0.00001 6.18761 1640 C 36 g(s3) Ryd( 5g) 0.00004 6.13597 1641 C 36 g(c4) Ryd( 5g) 0.00008 6.09113 1642 C 36 g(s4) Ryd( 5g) 0.00008 5.99299 1643 H 37 s Val( 1s) 0.40924 -0.00202 1644 H 37 s Ryd( 3s) 0.00043 1.34515 1645 H 37 s Ryd( 2s) 0.00005 1.20433 1646 H 37 s Ryd( 4s) 0.00000 5.90602 1647 H 37 px Ryd( 2p) 0.00021 3.61274 1648 H 37 px Ryd( 3p) 0.00001 4.79156 1649 H 37 px Ryd( 4p) 0.00001 8.34731 1650 H 37 py Ryd( 2p) 0.00013 3.30273 1651 H 37 py Ryd( 3p) 0.00002 4.48385 1652 H 37 py Ryd( 4p) 0.00001 8.31183 1653 H 37 pz Ryd( 2p) 0.00004 2.77221 1654 H 37 pz Ryd( 3p) 0.00004 3.13975 1655 H 37 pz Ryd( 4p) 0.00001 7.74834 1656 H 37 dxy Ryd( 3d) 0.00003 4.69687 1657 H 37 dxy Ryd( 4d) 0.00000 10.54549 1658 H 37 dxz Ryd( 3d) 0.00005 3.78367 1659 H 37 dxz Ryd( 4d) 0.00000 9.35121 1660 H 37 dyz Ryd( 3d) 0.00003 3.93396 1661 H 37 dyz Ryd( 4d) 0.00000 9.32609 1662 H 37 dx2y2 Ryd( 3d) 0.00008 4.47384 1663 H 37 dx2y2 Ryd( 4d) 0.00000 9.77420 1664 H 37 dz2 Ryd( 3d) 0.00001 3.76754 1665 H 37 dz2 Ryd( 4d) 0.00000 9.46931 1666 H 37 f(0) Ryd( 4f) 0.00000 7.20454 1667 H 37 f(c1) Ryd( 4f) 0.00001 7.49989 1668 H 37 f(s1) Ryd( 4f) 0.00001 7.42547 1669 H 37 f(c2) Ryd( 4f) 0.00000 7.86067 1670 H 37 f(s2) Ryd( 4f) 0.00000 7.39595 1671 H 37 f(c3) Ryd( 4f) 0.00001 7.72025 1672 H 37 f(s3) Ryd( 4f) 0.00002 7.89318 1673 H 38 s Val( 1s) 0.38837 0.02536 1674 H 38 s Ryd( 3s) 0.00035 1.50986 1675 H 38 s Ryd( 2s) 0.00007 0.92017 1676 H 38 s Ryd( 4s) 0.00000 6.46183 1677 H 38 px Ryd( 2p) 0.00019 2.14224 1678 H 38 px Ryd( 3p) 0.00002 3.44868 1679 H 38 px Ryd( 4p) 0.00001 8.00653 1680 H 38 py Ryd( 2p) 0.00015 2.70191 1681 H 38 py Ryd( 3p) 0.00004 4.06192 1682 H 38 py Ryd( 4p) 0.00000 8.27591 1683 H 38 pz Ryd( 2p) 0.00015 3.85530 1684 H 38 pz Ryd( 3p) 0.00003 6.24412 1685 H 38 pz Ryd( 4p) 0.00000 8.77749 1686 H 38 dxy Ryd( 3d) 0.00001 3.44741 1687 H 38 dxy Ryd( 4d) 0.00000 9.02605 1688 H 38 dxz Ryd( 3d) 0.00008 4.18401 1689 H 38 dxz Ryd( 4d) 0.00000 9.43874 1690 H 38 dyz Ryd( 3d) 0.00002 4.66341 1691 H 38 dyz Ryd( 4d) 0.00000 10.31319 1692 H 38 dx2y2 Ryd( 3d) 0.00002 3.33508 1693 H 38 dx2y2 Ryd( 4d) 0.00000 9.03463 1694 H 38 dz2 Ryd( 3d) 0.00006 4.90069 1695 H 38 dz2 Ryd( 4d) 0.00000 10.07375 1696 H 38 f(0) Ryd( 4f) 0.00002 7.76840 1697 H 38 f(c1) Ryd( 4f) 0.00000 7.68768 1698 H 38 f(s1) Ryd( 4f) 0.00002 8.00398 1699 H 38 f(c2) Ryd( 4f) 0.00000 7.54963 1700 H 38 f(s2) Ryd( 4f) 0.00000 7.61041 1701 H 38 f(c3) Ryd( 4f) 0.00000 7.15672 1702 H 38 f(s3) Ryd( 4f) 0.00000 7.18254 1703 H 39 s Val( 1s) 0.38269 0.03705 1704 H 39 s Ryd( 3s) 0.00103 1.23783 1705 H 39 s Ryd( 2s) 0.00006 1.07196 1706 H 39 s Ryd( 4s) 0.00001 6.32344 1707 H 39 px Ryd( 2p) 0.00019 3.83389 1708 H 39 px Ryd( 3p) 0.00004 5.72231 1709 H 39 px Ryd( 4p) 0.00000 8.88706 1710 H 39 py Ryd( 2p) 0.00015 2.91254 1711 H 39 py Ryd( 3p) 0.00001 4.35508 1712 H 39 py Ryd( 4p) 0.00000 8.28478 1713 H 39 pz Ryd( 2p) 0.00014 2.28233 1714 H 39 pz Ryd( 3p) 0.00002 3.46019 1715 H 39 pz Ryd( 4p) 0.00000 7.98550 1716 H 39 dxy Ryd( 3d) 0.00004 4.65549 1717 H 39 dxy Ryd( 4d) 0.00000 10.18475 1718 H 39 dxz Ryd( 3d) 0.00006 4.00788 1719 H 39 dxz Ryd( 4d) 0.00000 9.53074 1720 H 39 dyz Ryd( 3d) 0.00001 3.72080 1721 H 39 dyz Ryd( 4d) 0.00000 9.10463 1722 H 39 dx2y2 Ryd( 3d) 0.00005 4.44219 1723 H 39 dx2y2 Ryd( 4d) 0.00000 9.89708 1724 H 39 dz2 Ryd( 3d) 0.00001 3.77419 1725 H 39 dz2 Ryd( 4d) 0.00000 9.44015 1726 H 39 f(0) Ryd( 4f) 0.00000 7.21061 1727 H 39 f(c1) Ryd( 4f) 0.00001 7.66960 1728 H 39 f(s1) Ryd( 4f) 0.00001 7.23477 1729 H 39 f(c2) Ryd( 4f) 0.00000 7.72404 1730 H 39 f(s2) Ryd( 4f) 0.00000 7.51039 1731 H 39 f(c3) Ryd( 4f) 0.00001 7.57134 1732 H 39 f(s3) Ryd( 4f) 0.00002 7.96188 1733 S 40 s Cor( 1s) 1.00000 -88.00865 1734 S 40 s Cor( 2s) 1.00000 -8.57389 1735 S 40 s Val( 3s) 0.89453 -0.55626 1736 S 40 s Ryd( 4s) 0.00274 1.57889 1737 S 40 s Ryd( 5s) 0.00001 6.15469 1738 S 40 s Ryd( 6s) 0.00000 9.68172 1739 S 40 s Ryd( 7s) 0.00000 44.38754 1740 S 40 s Ryd( 8s) 0.00000 226.97867 1741 S 40 s Ryd( 9s) 0.00000 269.89631 1742 S 40 px Cor( 2p) 1.00000 -5.87161 1743 S 40 px Val( 3p) 0.87381 -0.22141 1744 S 40 px Ryd( 4p) 0.00152 0.65248 1745 S 40 px Ryd( 5p) 0.00011 1.27324 1746 S 40 px Ryd( 6p) 0.00000 4.64720 1747 S 40 px Ryd( 7p) 0.00000 28.48437 1748 S 40 py Cor( 2p) 1.00000 -5.88233 1749 S 40 py Val( 3p) 0.47979 -0.19057 1750 S 40 py Ryd( 4p) 0.00277 0.61719 1751 S 40 py Ryd( 5p) 0.00009 1.36418 1752 S 40 py Ryd( 6p) 0.00000 6.00636 1753 S 40 py Ryd( 7p) 0.00000 28.01865 1754 S 40 pz Cor( 2p) 1.00000 -5.87575 1755 S 40 pz Val( 3p) 0.71589 -0.21342 1756 S 40 pz Ryd( 4p) 0.00058 0.58295 1757 S 40 pz Ryd( 5p) 0.00013 1.30340 1758 S 40 pz Ryd( 6p) 0.00000 5.87274 1759 S 40 pz Ryd( 7p) 0.00000 28.30697 1760 S 40 dxy Ryd( 3d) 0.00371 0.62863 1761 S 40 dxy Ryd( 4d) 0.00007 1.74574 1762 S 40 dxy Ryd( 5d) 0.00000 3.82102 1763 S 40 dxy Ryd( 6d) 0.00000 8.48390 1764 S 40 dxz Ryd( 3d) 0.00423 0.54748 1765 S 40 dxz Ryd( 4d) 0.00011 1.54642 1766 S 40 dxz Ryd( 5d) 0.00000 3.63032 1767 S 40 dxz Ryd( 6d) 0.00000 8.66292 1768 S 40 dyz Ryd( 3d) 0.00937 0.84741 1769 S 40 dyz Ryd( 4d) 0.00006 2.19556 1770 S 40 dyz Ryd( 5d) 0.00001 4.18809 1771 S 40 dyz Ryd( 6d) 0.00000 8.22219 1772 S 40 dx2y2 Ryd( 3d) 0.00572 0.62279 1773 S 40 dx2y2 Ryd( 4d) 0.00005 1.56426 1774 S 40 dx2y2 Ryd( 5d) 0.00001 3.97448 1775 S 40 dx2y2 Ryd( 6d) 0.00000 8.61941 1776 S 40 dz2 Ryd( 3d) 0.00501 0.54680 1777 S 40 dz2 Ryd( 4d) 0.00003 1.44542 1778 S 40 dz2 Ryd( 5d) 0.00001 3.60016 1779 S 40 dz2 Ryd( 6d) 0.00000 8.65197 1780 S 40 f(0) Ryd( 4f) 0.00028 1.53063 1781 S 40 f(0) Ryd( 5f) 0.00001 3.73058 1782 S 40 f(c1) Ryd( 4f) 0.00011 1.44934 1783 S 40 f(c1) Ryd( 5f) 0.00000 3.58679 1784 S 40 f(s1) Ryd( 4f) 0.00016 1.76054 1785 S 40 f(s1) Ryd( 5f) 0.00002 3.71629 1786 S 40 f(c2) Ryd( 4f) 0.00052 1.78602 1787 S 40 f(c2) Ryd( 5f) 0.00002 3.91401 1788 S 40 f(s2) Ryd( 4f) 0.00034 1.71794 1789 S 40 f(s2) Ryd( 5f) 0.00001 3.85871 1790 S 40 f(c3) Ryd( 4f) 0.00038 1.62014 1791 S 40 f(c3) Ryd( 5f) 0.00002 3.76610 1792 S 40 f(s3) Ryd( 4f) 0.00017 1.68604 1793 S 40 f(s3) Ryd( 5f) 0.00001 3.71810 1794 S 40 g(0) Ryd( 5g) 0.00002 3.47038 1795 S 40 g(c1) Ryd( 5g) 0.00001 3.37284 1796 S 40 g(s1) Ryd( 5g) 0.00003 3.64492 1797 S 40 g(c2) Ryd( 5g) 0.00002 3.58371 1798 S 40 g(s2) Ryd( 5g) 0.00002 3.60383 1799 S 40 g(c3) Ryd( 5g) 0.00005 3.65984 1800 S 40 g(s3) Ryd( 5g) 0.00002 3.69333 1801 S 40 g(c4) Ryd( 5g) 0.00002 3.54625 1802 S 40 g(s4) Ryd( 5g) 0.00002 3.54094 [14 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Mo 1 0.42638 17.99884 2.52799 0.04679 20.57362 S 2 -0.14283 4.99999 3.11451 0.02833 8.14283 S 3 -0.14414 4.99999 3.11568 0.02848 8.14414 S 4 -0.03168 4.99999 2.99770 0.03399 8.03168 S 5 -0.03162 4.99999 2.99782 0.03381 8.03162 N 6 -0.27296 0.99999 2.75805 0.01492 3.77296 N 7 -0.27265 0.99999 2.75763 0.01503 3.77265 O 8 -0.30424 1.00000 3.28706 0.01718 4.30424 N 9 -0.28160 0.99999 2.76864 0.01296 3.78160 C 10 -0.09910 0.99999 2.09056 0.00856 3.09910 H 11 0.11882 0.00000 0.37942 0.00176 0.38118 H 12 0.09703 0.00000 0.40163 0.00135 0.40297 C 13 -0.09999 0.99999 2.09182 0.00818 3.09999 H 14 0.09594 0.00000 0.40281 0.00125 0.40406 H 15 0.10975 0.00000 0.38896 0.00128 0.39025 C 16 -0.18364 0.99999 2.17612 0.00754 3.18364 H 17 0.11096 0.00000 0.38757 0.00148 0.38904 H 18 0.11455 0.00000 0.38390 0.00155 0.38545 H 19 0.09005 0.00000 0.40878 0.00117 0.40995 C 20 -0.18659 0.99999 2.17919 0.00742 3.18659 H 21 0.10998 0.00000 0.38863 0.00139 0.39002 H 22 0.11791 0.00000 0.37999 0.00210 0.38209 H 23 0.08867 0.00000 0.41007 0.00125 0.41133 C 24 -0.10172 0.99999 2.09200 0.00973 3.10172 H 25 0.11685 0.00000 0.38129 0.00186 0.38315 H 26 0.09879 0.00000 0.39987 0.00133 0.40121 C 27 -0.10395 0.99999 2.09545 0.00851 3.10395 H 28 0.09857 0.00000 0.40017 0.00127 0.40143 H 29 0.11046 0.00000 0.38828 0.00126 0.38954 C 30 -0.10112 0.99999 2.09252 0.00861 3.10112 H 31 0.12013 0.00000 0.37812 0.00175 0.37987 H 32 0.09637 0.00000 0.40223 0.00140 0.40363 C 33 -0.09910 0.99999 2.09105 0.00806 3.09910 H 34 0.09673 0.00000 0.40201 0.00127 0.40327 H 35 0.11044 0.00000 0.38837 0.00119 0.38956 C 36 -0.18414 0.99999 2.17670 0.00745 3.18414 H 37 0.08957 0.00000 0.40924 0.00119 0.41043 H 38 0.11036 0.00000 0.38837 0.00127 0.38964 H 39 0.11540 0.00000 0.38269 0.00191 0.38460 S 40 -0.00263 4.99999 2.96402 0.03862 8.00263 ==================================================================== * Total * 0.00000 55.99863 56.62692 0.37445 113.00000 Natural Population --------------------------------------------------------- Effective Core 14.00000 Core 41.99863 ( 99.9967% of 42) Valence 56.62692 ( 99.3455% of 57) Natural Minimal Basis 112.62555 ( 99.6686% of 113) Natural Rydberg Basis 0.37445 ( 0.3314% of 113) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mo 1 [core]5s( 0.15)4d( 2.38)5d( 0.03)6p( 0.01) S 2 [core]3s( 0.88)3p( 2.23)3d( 0.01)4p( 0.01) S 3 [core]3s( 0.89)3p( 2.23)3d( 0.01)4p( 0.01) S 4 [core]3s( 0.89)3p( 2.10)3d( 0.02)4p( 0.01) S 5 [core]3s( 0.89)3p( 2.10)3d( 0.02)4p( 0.01) N 6 [core]2s( 0.66)2p( 2.09)3p( 0.01) N 7 [core]2s( 0.66)2p( 2.09)3p( 0.01) O 8 [core]2s( 0.92)2p( 2.37)3d( 0.01) N 9 [core]2s( 0.67)2p( 2.10)3p( 0.01) C 10 [core]2s( 0.52)2p( 1.57) H 11 1s( 0.38) H 12 1s( 0.40) C 13 [core]2s( 0.52)2p( 1.57) H 14 1s( 0.40) H 15 1s( 0.39) C 16 [core]2s( 0.55)2p( 1.62) H 17 1s( 0.39) H 18 1s( 0.38) H 19 1s( 0.41) C 20 [core]2s( 0.55)2p( 1.62) H 21 1s( 0.39) H 22 1s( 0.38) H 23 1s( 0.41) C 24 [core]2s( 0.52)2p( 1.57) H 25 1s( 0.38) H 26 1s( 0.40) C 27 [core]2s( 0.52)2p( 1.57) H 28 1s( 0.40) H 29 1s( 0.39) C 30 [core]2s( 0.52)2p( 1.57) H 31 1s( 0.38) H 32 1s( 0.40) C 33 [core]2s( 0.52)2p( 1.57) H 34 1s( 0.40) H 35 1s( 0.39) C 36 [core]2s( 0.55)2p( 1.62) H 37 1s( 0.41) H 38 1s( 0.39) H 39 1s( 0.38) S 40 [core]3s( 0.89)3p( 2.07)3d( 0.03) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0000 0.4752 0.4733 0.0505 0.0501 0.1214 0.1204 0.8847 0.0952 2. S 0.4752 0.0000 0.0152 0.4708 0.0078 0.0062 0.0293 0.0707 0.0035 3. S 0.4733 0.0152 0.0000 0.0079 0.4703 0.0295 0.0067 0.0701 0.0035 4. S 0.0505 0.4708 0.0079 0.0000 0.0572 0.0019 0.0022 0.0062 0.0008 5. S 0.0501 0.0078 0.4703 0.0572 0.0000 0.0023 0.0023 0.0062 0.0006 6. N 0.1214 0.0062 0.0295 0.0019 0.0023 0.0000 0.0034 0.0095 0.0023 7. N 0.1204 0.0293 0.0067 0.0022 0.0023 0.0034 0.0000 0.0096 0.0023 8. O 0.8847 0.0707 0.0701 0.0062 0.0062 0.0095 0.0096 0.0000 0.0263 9. N 0.0952 0.0035 0.0035 0.0008 0.0006 0.0023 0.0023 0.0263 0.0000 10. C 0.0040 0.0029 0.0009 0.0008 0.0002 0.4694 0.0002 0.0020 0.0061 11. H 0.0018 0.0036 0.0002 0.0001 0.0002 0.0021 0.0001 0.0003 0.0004 12. H 0.0031 0.0009 0.0011 0.0001 0.0002 0.0072 0.0001 0.0003 0.0056 13. C 0.0021 0.0003 0.0013 0.0001 0.0003 0.0049 0.0004 0.0009 0.4702 14. H 0.0006 0.0001 0.0000 0.0001 0.0000 0.0006 0.0001 0.0002 0.0019 15. H 0.0013 0.0001 0.0000 0.0000 0.0000 0.0047 0.0000 0.0007 0.0049 16. C 0.0062 0.0015 0.0022 0.0002 0.0011 0.0006 0.4678 0.0012 0.0007 17. H 0.0012 0.0001 0.0022 0.0001 0.0002 0.0000 0.0019 0.0001 0.0000 18. H 0.0011 0.0011 0.0003 0.0002 0.0002 0.0000 0.0019 0.0005 0.0000 19. H 0.0031 0.0012 0.0008 0.0002 0.0001 0.0001 0.0065 0.0008 0.0001 20. C 0.0059 0.0021 0.0021 0.0010 0.0009 0.0005 0.0005 0.0021 0.4662 21. H 0.0006 0.0014 0.0001 0.0004 0.0001 0.0000 0.0001 0.0003 0.0017 22. H 0.0011 0.0004 0.0011 0.0006 0.0020 0.0000 0.0001 0.0010 0.0020 23. H 0.0020 0.0020 0.0007 0.0000 0.0000 0.0001 0.0001 0.0008 0.0073 24. C 0.0073 0.0015 0.0011 0.0007 0.0005 0.0054 0.4699 0.0020 0.0003 25. H 0.0014 0.0007 0.0002 0.0002 0.0001 0.0005 0.0019 0.0012 0.0001 26. H 0.0032 0.0009 0.0002 0.0000 0.0001 0.0062 0.0074 0.0011 0.0000 27. C 0.0063 0.0009 0.0011 0.0005 0.0006 0.4655 0.0046 0.0005 0.0005 28. H 0.0008 0.0000 0.0002 0.0000 0.0000 0.0018 0.0007 0.0001 0.0001 29. H 0.0015 0.0001 0.0006 0.0001 0.0000 0.0041 0.0051 0.0002 0.0000 30. C 0.0040 0.0014 0.0033 0.0003 0.0005 0.0002 0.0057 0.0014 0.4722 31. H 0.0018 0.0002 0.0034 0.0002 0.0001 0.0001 0.0005 0.0006 0.0020 32. H 0.0022 0.0001 0.0011 0.0001 0.0001 0.0001 0.0058 0.0010 0.0089 33. C 0.0026 0.0008 0.0004 0.0001 0.0001 0.0004 0.4663 0.0016 0.0050 34. H 0.0008 0.0003 0.0001 0.0000 0.0001 0.0001 0.0020 0.0001 0.0006 35. H 0.0015 0.0006 0.0001 0.0000 0.0000 0.0001 0.0036 0.0001 0.0047 36. C 0.0059 0.0022 0.0022 0.0014 0.0004 0.4679 0.0005 0.0011 0.0008 37. H 0.0030 0.0005 0.0013 0.0001 0.0002 0.0066 0.0001 0.0012 0.0001 38. H 0.0005 0.0001 0.0007 0.0001 0.0001 0.0020 0.0000 0.0008 0.0001 39. H 0.0019 0.0027 0.0002 0.0005 0.0001 0.0019 0.0000 0.0006 0.0001 40. S 0.0208 0.0393 0.0401 0.5179 0.5190 0.0012 0.0013 0.0024 0.0003 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0040 0.0018 0.0031 0.0021 0.0006 0.0013 0.0062 0.0012 0.0011 2. S 0.0029 0.0036 0.0009 0.0003 0.0001 0.0001 0.0015 0.0001 0.0011 3. S 0.0009 0.0002 0.0011 0.0013 0.0000 0.0000 0.0022 0.0022 0.0003 4. S 0.0008 0.0001 0.0001 0.0001 0.0001 0.0000 0.0002 0.0001 0.0002 5. S 0.0002 0.0002 0.0002 0.0003 0.0000 0.0000 0.0011 0.0002 0.0002 6. N 0.4694 0.0021 0.0072 0.0049 0.0006 0.0047 0.0006 0.0000 0.0000 7. N 0.0002 0.0001 0.0001 0.0004 0.0001 0.0000 0.4678 0.0019 0.0019 8. O 0.0020 0.0003 0.0003 0.0009 0.0002 0.0007 0.0012 0.0001 0.0005 9. N 0.0061 0.0004 0.0056 0.4702 0.0019 0.0049 0.0007 0.0000 0.0000 10. C 0.0000 0.4505 0.4589 0.5106 0.0014 0.0015 0.0001 0.0000 0.0000 11. H 0.4505 0.0000 0.0002 0.0011 0.0053 0.0012 0.0000 0.0000 0.0000 12. H 0.4589 0.0002 0.0000 0.0013 0.0009 0.0001 0.0000 0.0000 0.0000 13. C 0.5106 0.0011 0.0013 0.0000 0.4642 0.4585 0.0001 0.0000 0.0000 14. H 0.0014 0.0053 0.0009 0.4642 0.0000 0.0003 0.0000 0.0000 0.0000 15. H 0.0015 0.0012 0.0001 0.4585 0.0003 0.0000 0.0000 0.0000 0.0000 16. C 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.4650 0.4637 17. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4650 0.0000 0.0004 18. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4637 0.0004 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4697 0.0002 0.0002 20. C 0.0008 0.0001 0.0001 0.0040 0.0027 0.0013 0.0001 0.0000 0.0000 21. H 0.0001 0.0001 0.0000 0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 22. H 0.0001 0.0000 0.0001 0.0040 0.0004 0.0003 0.0000 0.0000 0.0000 23. H 0.0001 0.0000 0.0000 0.0003 0.0000 0.0003 0.0000 0.0000 0.0000 24. C 0.0024 0.0003 0.0001 0.0001 0.0001 0.0000 0.0042 0.0036 0.0004 25. H 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0006 0.0002 0.0001 26. H 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 27. C 0.0037 0.0041 0.0005 0.0012 0.0003 0.0004 0.0042 0.0006 0.0001 28. H 0.0010 0.0005 0.0000 0.0005 0.0008 0.0000 0.0002 0.0000 0.0000 29. H 0.0006 0.0001 0.0002 0.0002 0.0000 0.0000 0.0004 0.0002 0.0000 30. C 0.0025 0.0001 0.0003 0.0037 0.0010 0.0006 0.0009 0.0001 0.0002 31. H 0.0003 0.0000 0.0001 0.0043 0.0004 0.0001 0.0001 0.0001 0.0000 32. H 0.0001 0.0000 0.0000 0.0006 0.0001 0.0002 0.0001 0.0000 0.0001 33. C 0.0001 0.0001 0.0000 0.0010 0.0005 0.0002 0.0039 0.0005 0.0041 34. H 0.0001 0.0000 0.0000 0.0002 0.0007 0.0000 0.0022 0.0001 0.0004 35. H 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0013 0.0000 0.0004 36. C 0.0042 0.0004 0.0002 0.0042 0.0001 0.0003 0.0001 0.0000 0.0000 37. H 0.0004 0.0002 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 38. H 0.0038 0.0002 0.0000 0.0006 0.0000 0.0002 0.0000 0.0000 0.0000 39. H 0.0003 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 40. S 0.0006 0.0003 0.0000 0.0001 0.0000 0.0000 0.0004 0.0001 0.0000 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0031 0.0059 0.0006 0.0011 0.0020 0.0073 0.0014 0.0032 0.0063 2. S 0.0012 0.0021 0.0014 0.0004 0.0020 0.0015 0.0007 0.0009 0.0009 3. S 0.0008 0.0021 0.0001 0.0011 0.0007 0.0011 0.0002 0.0002 0.0011 4. S 0.0002 0.0010 0.0004 0.0006 0.0000 0.0007 0.0002 0.0000 0.0005 5. S 0.0001 0.0009 0.0001 0.0020 0.0000 0.0005 0.0001 0.0001 0.0006 6. N 0.0001 0.0005 0.0000 0.0000 0.0001 0.0054 0.0005 0.0062 0.4655 7. N 0.0065 0.0005 0.0001 0.0001 0.0001 0.4699 0.0019 0.0074 0.0046 8. O 0.0008 0.0021 0.0003 0.0010 0.0008 0.0020 0.0012 0.0011 0.0005 9. N 0.0001 0.4662 0.0017 0.0020 0.0073 0.0003 0.0001 0.0000 0.0005 10. C 0.0000 0.0008 0.0001 0.0001 0.0001 0.0024 0.0001 0.0003 0.0037 11. H 0.0000 0.0001 0.0001 0.0000 0.0000 0.0003 0.0000 0.0002 0.0041 12. H 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0005 13. C 0.0000 0.0040 0.0005 0.0040 0.0003 0.0001 0.0001 0.0000 0.0012 14. H 0.0000 0.0027 0.0002 0.0004 0.0000 0.0001 0.0000 0.0000 0.0003 15. H 0.0000 0.0013 0.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0004 16. C 0.4697 0.0001 0.0000 0.0000 0.0000 0.0042 0.0006 0.0002 0.0042 17. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0036 0.0002 0.0000 0.0006 18. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 0.0001 0.0001 19. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0001 0.0006 0.0001 20. C 0.0000 0.0000 0.4664 0.4600 0.4698 0.0001 0.0000 0.0000 0.0001 21. H 0.0000 0.4664 0.0000 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 22. H 0.0000 0.4600 0.0004 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 23. H 0.0000 0.4698 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 24. C 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.4534 0.4573 0.5134 25. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.4534 0.0000 0.0003 0.0012 26. H 0.0006 0.0000 0.0000 0.0000 0.0000 0.4573 0.0003 0.0000 0.0016 27. C 0.0001 0.0001 0.0000 0.0000 0.0000 0.5134 0.0012 0.0016 0.0000 28. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0014 0.0056 0.0009 0.4627 29. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 0.0012 0.0001 0.4580 30. C 0.0001 0.0042 0.0037 0.0003 0.0005 0.0023 0.0003 0.0001 0.0001 31. H 0.0000 0.0006 0.0003 0.0001 0.0002 0.0001 0.0000 0.0000 0.0001 32. H 0.0000 0.0002 0.0000 0.0001 0.0006 0.0003 0.0002 0.0000 0.0000 33. C 0.0004 0.0043 0.0006 0.0001 0.0001 0.0036 0.0043 0.0005 0.0011 34. H 0.0000 0.0001 0.0000 0.0000 0.0000 0.0010 0.0005 0.0001 0.0005 35. H 0.0002 0.0004 0.0002 0.0000 0.0000 0.0008 0.0001 0.0001 0.0002 36. C 0.0000 0.0001 0.0000 0.0000 0.0001 0.0009 0.0001 0.0001 0.0038 37. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 38. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0005 39. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0039 40. S 0.0000 0.0002 0.0002 0.0004 0.0000 0.0001 0.0000 0.0000 0.0001 Atom 28 29 30 31 32 33 34 35 36 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0008 0.0015 0.0040 0.0018 0.0022 0.0026 0.0008 0.0015 0.0059 2. S 0.0000 0.0001 0.0014 0.0002 0.0001 0.0008 0.0003 0.0006 0.0022 3. S 0.0002 0.0006 0.0033 0.0034 0.0011 0.0004 0.0001 0.0001 0.0022 4. S 0.0000 0.0001 0.0003 0.0002 0.0001 0.0001 0.0000 0.0000 0.0014 5. S 0.0000 0.0000 0.0005 0.0001 0.0001 0.0001 0.0001 0.0000 0.0004 6. N 0.0018 0.0041 0.0002 0.0001 0.0001 0.0004 0.0001 0.0001 0.4679 7. N 0.0007 0.0051 0.0057 0.0005 0.0058 0.4663 0.0020 0.0036 0.0005 8. O 0.0001 0.0002 0.0014 0.0006 0.0010 0.0016 0.0001 0.0001 0.0011 9. N 0.0001 0.0000 0.4722 0.0020 0.0089 0.0050 0.0006 0.0047 0.0008 10. C 0.0010 0.0006 0.0025 0.0003 0.0001 0.0001 0.0001 0.0000 0.0042 11. H 0.0005 0.0001 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 12. H 0.0000 0.0002 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 13. C 0.0005 0.0002 0.0037 0.0043 0.0006 0.0010 0.0002 0.0003 0.0042 14. H 0.0008 0.0000 0.0010 0.0004 0.0001 0.0005 0.0007 0.0000 0.0001 15. H 0.0000 0.0000 0.0006 0.0001 0.0002 0.0002 0.0000 0.0000 0.0003 16. C 0.0002 0.0004 0.0009 0.0001 0.0001 0.0039 0.0022 0.0013 0.0001 17. H 0.0000 0.0002 0.0001 0.0001 0.0000 0.0005 0.0001 0.0000 0.0000 18. H 0.0000 0.0000 0.0002 0.0000 0.0001 0.0041 0.0004 0.0004 0.0000 19. H 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 0.0000 0.0002 0.0000 20. C 0.0001 0.0000 0.0042 0.0006 0.0002 0.0043 0.0001 0.0004 0.0001 21. H 0.0000 0.0000 0.0037 0.0003 0.0000 0.0006 0.0000 0.0002 0.0000 22. H 0.0000 0.0000 0.0003 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 23. H 0.0000 0.0000 0.0005 0.0002 0.0006 0.0001 0.0000 0.0000 0.0001 24. C 0.0014 0.0016 0.0023 0.0001 0.0003 0.0036 0.0010 0.0008 0.0009 25. H 0.0056 0.0012 0.0003 0.0000 0.0002 0.0043 0.0005 0.0001 0.0001 26. H 0.0009 0.0001 0.0001 0.0000 0.0000 0.0005 0.0001 0.0001 0.0001 27. C 0.4627 0.4580 0.0001 0.0001 0.0000 0.0011 0.0005 0.0002 0.0038 28. H 0.0000 0.0003 0.0001 0.0000 0.0000 0.0002 0.0008 0.0000 0.0023 29. H 0.0003 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0013 30. C 0.0001 0.0000 0.0000 0.4493 0.4582 0.5113 0.0015 0.0015 0.0001 31. H 0.0000 0.0000 0.4493 0.0000 0.0003 0.0010 0.0054 0.0012 0.0000 32. H 0.0000 0.0000 0.4582 0.0003 0.0000 0.0015 0.0009 0.0001 0.0000 33. C 0.0002 0.0003 0.5113 0.0010 0.0015 0.0000 0.4636 0.4590 0.0001 34. H 0.0008 0.0000 0.0015 0.0054 0.0009 0.4636 0.0000 0.0003 0.0000 35. H 0.0000 0.0000 0.0015 0.0012 0.0001 0.4590 0.0003 0.0000 0.0000 36. C 0.0023 0.0013 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 37. H 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4696 38. H 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4663 39. H 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4612 40. S 0.0000 0.0000 0.0004 0.0002 0.0000 0.0001 0.0000 0.0000 0.0003 Atom 37 38 39 40 ---- ------ ------ ------ ------ 1. Mo 0.0030 0.0005 0.0019 0.0208 2. S 0.0005 0.0001 0.0027 0.0393 3. S 0.0013 0.0007 0.0002 0.0401 4. S 0.0001 0.0001 0.0005 0.5179 5. S 0.0002 0.0001 0.0001 0.5190 6. N 0.0066 0.0020 0.0019 0.0012 7. N 0.0001 0.0000 0.0000 0.0013 8. O 0.0012 0.0008 0.0006 0.0024 9. N 0.0001 0.0001 0.0001 0.0003 10. C 0.0004 0.0038 0.0003 0.0006 11. H 0.0002 0.0002 0.0002 0.0003 12. H 0.0006 0.0000 0.0002 0.0000 13. C 0.0001 0.0006 0.0002 0.0001 14. H 0.0000 0.0000 0.0000 0.0000 15. H 0.0000 0.0002 0.0000 0.0000 16. C 0.0000 0.0000 0.0000 0.0004 17. H 0.0000 0.0000 0.0000 0.0001 18. H 0.0000 0.0000 0.0000 0.0000 19. H 0.0000 0.0000 0.0000 0.0000 20. C 0.0000 0.0000 0.0000 0.0002 21. H 0.0000 0.0000 0.0000 0.0002 22. H 0.0000 0.0000 0.0000 0.0004 23. H 0.0000 0.0000 0.0000 0.0000 24. C 0.0001 0.0001 0.0002 0.0001 25. H 0.0000 0.0001 0.0000 0.0000 26. H 0.0000 0.0000 0.0001 0.0000 27. C 0.0004 0.0005 0.0039 0.0001 28. H 0.0000 0.0001 0.0004 0.0000 29. H 0.0003 0.0001 0.0003 0.0000 30. C 0.0000 0.0000 0.0000 0.0004 31. H 0.0000 0.0000 0.0000 0.0002 32. H 0.0000 0.0000 0.0000 0.0000 33. C 0.0000 0.0000 0.0000 0.0001 34. H 0.0000 0.0000 0.0000 0.0000 35. H 0.0000 0.0000 0.0000 0.0000 36. C 0.4696 0.4663 0.4612 0.0003 37. H 0.0000 0.0002 0.0002 0.0000 38. H 0.0002 0.0000 0.0004 0.0000 39. H 0.0002 0.0004 0.0000 0.0001 40. S 0.0000 0.0000 0.0001 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Mo 2.3704 2. S 1.1489 3. S 1.1457 4. S 1.1237 5. S 1.1244 6. N 1.6308 7. N 1.6314 8. O 1.1103 9. N 1.5976 10. C 1.9313 11. H 0.4740 12. H 0.4827 13. C 1.9427 14. H 0.4831 15. H 0.4773 16. C 1.8992 17. H 0.4772 18. H 0.4757 19. H 0.4852 20. C 1.8969 21. H 0.4775 22. H 0.4750 23. H 0.4858 24. C 1.9372 25. H 0.4751 26. H 0.4820 27. C 1.9434 28. H 0.4821 29. H 0.4770 30. C 1.9329 31. H 0.4734 32. H 0.4831 33. C 1.9399 34. H 0.4828 35. H 0.4769 36. C 1.8984 37. H 0.4854 38. H 0.4771 39. H 0.4759 40. S 1.1461 NBI: Natural Binding Index (NCU strength parameters) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0000 0.4874 0.4865 0.1589 0.1582 0.2463 0.2454 0.6651 0.2182 2. S 0.4874 0.0000 0.0873 0.4852 0.0626 0.0557 0.1211 0.1880 0.0419 3. S 0.4865 0.0873 0.0000 0.0630 0.4849 0.1214 0.0580 0.1872 0.0419 4. S 0.1589 0.4852 0.0630 0.0000 0.1692 0.0310 0.0331 0.0555 0.0199 5. S 0.1582 0.0626 0.4849 0.1692 0.0000 0.0341 0.0337 0.0556 0.0166 6. N 0.2463 0.0557 0.1214 0.0310 0.0341 0.0000 0.0412 0.0690 0.0340 7. N 0.2454 0.1211 0.0580 0.0331 0.0337 0.0412 0.0000 0.0692 0.0343 8. O 0.6651 0.1880 0.1872 0.0555 0.0556 0.0690 0.0692 0.0000 0.1146 9. N 0.2182 0.0419 0.0419 0.0199 0.0166 0.0340 0.0343 0.1146 0.0000 10. C 0.0448 0.0383 0.0206 0.0196 0.0094 0.4845 0.0103 0.0312 0.0552 11. H 0.0296 0.0423 0.0094 0.0067 0.0091 0.0327 0.0054 0.0125 0.0150 12. H 0.0392 0.0208 0.0239 0.0082 0.0090 0.0600 0.0056 0.0124 0.0531 13. C 0.0324 0.0125 0.0252 0.0078 0.0132 0.0496 0.0141 0.0215 0.4849 14. H 0.0171 0.0067 0.0038 0.0055 0.0034 0.0171 0.0058 0.0100 0.0307 15. H 0.0257 0.0056 0.0036 0.0029 0.0015 0.0485 0.0045 0.0187 0.0495 16. C 0.0556 0.0277 0.0328 0.0109 0.0233 0.0170 0.4836 0.0248 0.0183 17. H 0.0246 0.0069 0.0334 0.0072 0.0093 0.0045 0.0310 0.0066 0.0042 18. H 0.0231 0.0232 0.0123 0.0098 0.0088 0.0049 0.0310 0.0162 0.0034 19. H 0.0391 0.0247 0.0199 0.0112 0.0079 0.0052 0.0570 0.0196 0.0053 20. C 0.0543 0.0323 0.0324 0.0227 0.0211 0.0151 0.0165 0.0323 0.4828 21. H 0.0167 0.0269 0.0052 0.0136 0.0062 0.0043 0.0051 0.0116 0.0294 22. H 0.0231 0.0138 0.0229 0.0177 0.0320 0.0038 0.0062 0.0227 0.0318 23. H 0.0314 0.0317 0.0193 0.0043 0.0039 0.0069 0.0073 0.0199 0.0606 24. C 0.0605 0.0276 0.0230 0.0192 0.0153 0.0520 0.4847 0.0315 0.0123 25. H 0.0265 0.0189 0.0110 0.0104 0.0075 0.0159 0.0307 0.0243 0.0081 26. H 0.0401 0.0212 0.0104 0.0035 0.0051 0.0555 0.0610 0.0235 0.0042 27. C 0.0563 0.0216 0.0235 0.0151 0.0167 0.4824 0.0479 0.0162 0.0156 28. H 0.0206 0.0048 0.0110 0.0027 0.0025 0.0302 0.0181 0.0074 0.0062 29. H 0.0275 0.0075 0.0170 0.0054 0.0032 0.0451 0.0503 0.0092 0.0048 30. C 0.0448 0.0269 0.0406 0.0122 0.0162 0.0110 0.0535 0.0268 0.4859 31. H 0.0297 0.0103 0.0413 0.0103 0.0078 0.0057 0.0161 0.0171 0.0319 32. H 0.0334 0.0055 0.0234 0.0050 0.0077 0.0056 0.0538 0.0222 0.0669 33. C 0.0362 0.0196 0.0133 0.0084 0.0063 0.0137 0.4829 0.0279 0.0500 34. H 0.0203 0.0115 0.0071 0.0039 0.0054 0.0063 0.0313 0.0079 0.0172 35. H 0.0271 0.0172 0.0070 0.0044 0.0041 0.0063 0.0423 0.0079 0.0486 36. C 0.0543 0.0328 0.0331 0.0260 0.0146 0.4837 0.0160 0.0230 0.0198 37. H 0.0387 0.0160 0.0250 0.0051 0.0109 0.0576 0.0054 0.0242 0.0058 38. H 0.0164 0.0061 0.0182 0.0052 0.0074 0.0316 0.0042 0.0203 0.0067 39. H 0.0311 0.0370 0.0107 0.0157 0.0079 0.0305 0.0043 0.0172 0.0054 40. S 0.1019 0.1402 0.1415 0.5089 0.5094 0.0248 0.0251 0.0349 0.0114 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0448 0.0296 0.0392 0.0324 0.0171 0.0257 0.0556 0.0246 0.0231 2. S 0.0383 0.0423 0.0208 0.0125 0.0067 0.0056 0.0277 0.0069 0.0232 3. S 0.0206 0.0094 0.0239 0.0252 0.0038 0.0036 0.0328 0.0334 0.0123 4. S 0.0196 0.0067 0.0082 0.0078 0.0055 0.0029 0.0109 0.0072 0.0098 5. S 0.0094 0.0091 0.0090 0.0132 0.0034 0.0015 0.0233 0.0093 0.0088 6. N 0.4845 0.0327 0.0600 0.0496 0.0171 0.0485 0.0170 0.0045 0.0049 7. N 0.0103 0.0054 0.0056 0.0141 0.0058 0.0045 0.4836 0.0310 0.0310 8. O 0.0312 0.0125 0.0124 0.0215 0.0100 0.0187 0.0248 0.0066 0.0162 9. N 0.0552 0.0150 0.0531 0.4849 0.0307 0.0495 0.0183 0.0042 0.0034 10. C 0.0000 0.4746 0.4790 0.5053 0.0264 0.0272 0.0061 0.0024 0.0024 11. H 0.4746 0.0000 0.0110 0.0234 0.0515 0.0244 0.0028 0.0022 0.0024 12. H 0.4790 0.0110 0.0000 0.0260 0.0217 0.0053 0.0032 0.0006 0.0016 13. C 0.5053 0.0234 0.0260 0.0000 0.4817 0.4788 0.0061 0.0021 0.0040 14. H 0.0264 0.0515 0.0217 0.4817 0.0000 0.0126 0.0046 0.0008 0.0018 15. H 0.0272 0.0244 0.0053 0.4788 0.0126 0.0000 0.0028 0.0009 0.0005 16. C 0.0061 0.0028 0.0032 0.0061 0.0046 0.0028 0.0000 0.4822 0.4815 17. H 0.0024 0.0022 0.0006 0.0021 0.0008 0.0009 0.4822 0.0000 0.0142 18. H 0.0024 0.0024 0.0016 0.0040 0.0018 0.0005 0.4815 0.0142 0.0000 19. H 0.0025 0.0011 0.0006 0.0033 0.0007 0.0007 0.4846 0.0100 0.0108 20. C 0.0196 0.0073 0.0076 0.0447 0.0364 0.0256 0.0075 0.0014 0.0029 21. H 0.0076 0.0073 0.0048 0.0164 0.0088 0.0039 0.0021 0.0005 0.0025 22. H 0.0079 0.0039 0.0053 0.0447 0.0145 0.0128 0.0020 0.0008 0.0007 23. H 0.0063 0.0020 0.0026 0.0131 0.0039 0.0124 0.0049 0.0011 0.0011 24. C 0.0344 0.0128 0.0065 0.0085 0.0071 0.0030 0.0460 0.0425 0.0137 25. H 0.0068 0.0015 0.0016 0.0065 0.0032 0.0041 0.0166 0.0096 0.0078 26. H 0.0128 0.0092 0.0026 0.0038 0.0013 0.0033 0.0109 0.0026 0.0079 27. C 0.0432 0.0452 0.0157 0.0242 0.0112 0.0133 0.0457 0.0174 0.0085 28. H 0.0225 0.0154 0.0050 0.0163 0.0206 0.0028 0.0087 0.0025 0.0032 29. H 0.0176 0.0060 0.0087 0.0103 0.0017 0.0009 0.0134 0.0092 0.0016 30. C 0.0357 0.0067 0.0123 0.0432 0.0227 0.0177 0.0215 0.0076 0.0087 31. H 0.0131 0.0033 0.0085 0.0465 0.0150 0.0056 0.0067 0.0070 0.0031 32. H 0.0062 0.0014 0.0025 0.0171 0.0055 0.0100 0.0075 0.0048 0.0065 33. C 0.0085 0.0066 0.0036 0.0222 0.0150 0.0102 0.0443 0.0155 0.0454 34. H 0.0075 0.0029 0.0014 0.0107 0.0192 0.0015 0.0334 0.0071 0.0138 35. H 0.0031 0.0035 0.0028 0.0126 0.0026 0.0009 0.0258 0.0034 0.0135 36. C 0.0459 0.0147 0.0110 0.0460 0.0085 0.0122 0.0077 0.0025 0.0021 37. H 0.0146 0.0098 0.0177 0.0053 0.0013 0.0007 0.0038 0.0008 0.0008 38. H 0.0436 0.0098 0.0023 0.0171 0.0023 0.0096 0.0017 0.0006 0.0010 39. H 0.0129 0.0100 0.0088 0.0087 0.0030 0.0014 0.0039 0.0032 0.0018 40. S 0.0171 0.0124 0.0037 0.0054 0.0031 0.0015 0.0137 0.0084 0.0033 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0391 0.0543 0.0167 0.0231 0.0314 0.0605 0.0265 0.0401 0.0563 2. S 0.0247 0.0323 0.0269 0.0138 0.0317 0.0276 0.0189 0.0212 0.0216 3. S 0.0199 0.0324 0.0052 0.0229 0.0193 0.0230 0.0110 0.0104 0.0235 4. S 0.0112 0.0227 0.0136 0.0177 0.0043 0.0192 0.0104 0.0035 0.0151 5. S 0.0079 0.0211 0.0062 0.0320 0.0039 0.0153 0.0075 0.0051 0.0167 6. N 0.0052 0.0151 0.0043 0.0038 0.0069 0.0520 0.0159 0.0555 0.4824 7. N 0.0570 0.0165 0.0051 0.0062 0.0073 0.4847 0.0307 0.0610 0.0479 8. O 0.0196 0.0323 0.0116 0.0227 0.0199 0.0315 0.0243 0.0235 0.0162 9. N 0.0053 0.4828 0.0294 0.0318 0.0606 0.0123 0.0081 0.0042 0.0156 10. C 0.0025 0.0196 0.0076 0.0079 0.0063 0.0344 0.0068 0.0128 0.0432 11. H 0.0011 0.0073 0.0073 0.0039 0.0020 0.0128 0.0015 0.0092 0.0452 12. H 0.0006 0.0076 0.0048 0.0053 0.0026 0.0065 0.0016 0.0026 0.0157 13. C 0.0033 0.0447 0.0164 0.0447 0.0131 0.0085 0.0065 0.0038 0.0242 14. H 0.0007 0.0364 0.0088 0.0145 0.0039 0.0071 0.0032 0.0013 0.0112 15. H 0.0007 0.0256 0.0039 0.0128 0.0124 0.0030 0.0041 0.0033 0.0133 16. C 0.4846 0.0075 0.0021 0.0020 0.0049 0.0460 0.0166 0.0109 0.0457 17. H 0.0100 0.0014 0.0005 0.0008 0.0011 0.0425 0.0096 0.0026 0.0174 18. H 0.0108 0.0029 0.0025 0.0007 0.0011 0.0137 0.0078 0.0079 0.0085 19. H 0.0000 0.0040 0.0008 0.0020 0.0031 0.0153 0.0085 0.0172 0.0076 20. C 0.0040 0.0000 0.4829 0.4796 0.4847 0.0064 0.0034 0.0033 0.0066 21. H 0.0008 0.4829 0.0000 0.0138 0.0101 0.0026 0.0010 0.0012 0.0026 22. H 0.0020 0.4796 0.0138 0.0000 0.0103 0.0023 0.0014 0.0010 0.0045 23. H 0.0031 0.4847 0.0101 0.0103 0.0000 0.0031 0.0010 0.0019 0.0039 24. C 0.0153 0.0064 0.0026 0.0023 0.0031 0.0000 0.4761 0.4782 0.5066 25. H 0.0085 0.0034 0.0010 0.0014 0.0010 0.4761 0.0000 0.0117 0.0247 26. H 0.0172 0.0033 0.0012 0.0010 0.0019 0.4782 0.0117 0.0000 0.0286 27. C 0.0076 0.0066 0.0026 0.0045 0.0039 0.5066 0.0247 0.0286 0.0000 28. H 0.0013 0.0050 0.0012 0.0018 0.0009 0.0269 0.0529 0.0210 0.4810 29. H 0.0008 0.0024 0.0008 0.0006 0.0008 0.0283 0.0246 0.0063 0.4785 30. C 0.0055 0.0457 0.0430 0.0124 0.0165 0.0338 0.0129 0.0060 0.0086 31. H 0.0015 0.0168 0.0116 0.0071 0.0089 0.0071 0.0016 0.0016 0.0068 32. H 0.0019 0.0097 0.0022 0.0072 0.0177 0.0118 0.0093 0.0025 0.0039 33. C 0.0140 0.0466 0.0171 0.0070 0.0072 0.0427 0.0464 0.0164 0.0231 34. H 0.0047 0.0080 0.0029 0.0032 0.0011 0.0228 0.0158 0.0060 0.0152 35. H 0.0107 0.0133 0.0090 0.0012 0.0009 0.0197 0.0057 0.0081 0.0103 36. C 0.0036 0.0076 0.0018 0.0027 0.0055 0.0209 0.0084 0.0082 0.0438 37. H 0.0010 0.0039 0.0008 0.0010 0.0030 0.0070 0.0028 0.0017 0.0142 38. H 0.0012 0.0021 0.0008 0.0018 0.0013 0.0084 0.0074 0.0041 0.0153 39. H 0.0019 0.0019 0.0007 0.0007 0.0012 0.0092 0.0048 0.0061 0.0440 40. S 0.0034 0.0111 0.0092 0.0141 0.0025 0.0072 0.0031 0.0042 0.0074 Atom 28 29 30 31 32 33 34 35 36 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. Mo 0.0206 0.0275 0.0448 0.0297 0.0334 0.0362 0.0203 0.0271 0.0543 2. S 0.0048 0.0075 0.0269 0.0103 0.0055 0.0196 0.0115 0.0172 0.0328 3. S 0.0110 0.0170 0.0406 0.0413 0.0234 0.0133 0.0071 0.0070 0.0331 4. S 0.0027 0.0054 0.0122 0.0103 0.0050 0.0084 0.0039 0.0044 0.0260 5. S 0.0025 0.0032 0.0162 0.0078 0.0077 0.0063 0.0054 0.0041 0.0146 6. N 0.0302 0.0451 0.0110 0.0057 0.0056 0.0137 0.0063 0.0063 0.4837 7. N 0.0181 0.0503 0.0535 0.0161 0.0538 0.4829 0.0313 0.0423 0.0160 8. O 0.0074 0.0092 0.0268 0.0171 0.0222 0.0279 0.0079 0.0079 0.0230 9. N 0.0062 0.0048 0.4859 0.0319 0.0669 0.0500 0.0172 0.0486 0.0198 10. C 0.0225 0.0176 0.0357 0.0131 0.0062 0.0085 0.0075 0.0031 0.0459 11. H 0.0154 0.0060 0.0067 0.0033 0.0014 0.0066 0.0029 0.0035 0.0147 12. H 0.0050 0.0087 0.0123 0.0085 0.0025 0.0036 0.0014 0.0028 0.0110 13. C 0.0163 0.0103 0.0432 0.0465 0.0171 0.0222 0.0107 0.0126 0.0460 14. H 0.0206 0.0017 0.0227 0.0150 0.0055 0.0150 0.0192 0.0026 0.0085 15. H 0.0028 0.0009 0.0177 0.0056 0.0100 0.0102 0.0015 0.0009 0.0122 16. C 0.0087 0.0134 0.0215 0.0067 0.0075 0.0443 0.0334 0.0258 0.0077 17. H 0.0025 0.0092 0.0076 0.0070 0.0048 0.0155 0.0071 0.0034 0.0025 18. H 0.0032 0.0016 0.0087 0.0031 0.0065 0.0454 0.0138 0.0135 0.0021 19. H 0.0013 0.0008 0.0055 0.0015 0.0019 0.0140 0.0047 0.0107 0.0036 20. C 0.0050 0.0024 0.0457 0.0168 0.0097 0.0466 0.0080 0.0133 0.0076 21. H 0.0012 0.0008 0.0430 0.0116 0.0022 0.0171 0.0029 0.0090 0.0018 22. H 0.0018 0.0006 0.0124 0.0071 0.0072 0.0070 0.0032 0.0012 0.0027 23. H 0.0009 0.0008 0.0165 0.0089 0.0177 0.0072 0.0011 0.0009 0.0055 24. C 0.0269 0.0283 0.0338 0.0071 0.0118 0.0427 0.0228 0.0197 0.0209 25. H 0.0529 0.0246 0.0129 0.0016 0.0093 0.0464 0.0158 0.0057 0.0084 26. H 0.0210 0.0063 0.0060 0.0016 0.0025 0.0164 0.0060 0.0081 0.0082 27. C 0.4810 0.4785 0.0086 0.0068 0.0039 0.0231 0.0152 0.0103 0.0438 28. H 0.0000 0.0132 0.0079 0.0032 0.0009 0.0110 0.0203 0.0016 0.0341 29. H 0.0132 0.0000 0.0030 0.0037 0.0035 0.0128 0.0024 0.0011 0.0259 30. C 0.0079 0.0030 0.0000 0.4740 0.4786 0.5056 0.0273 0.0271 0.0065 31. H 0.0032 0.0037 0.4740 0.0000 0.0114 0.0226 0.0521 0.0248 0.0028 32. H 0.0009 0.0035 0.4786 0.0114 0.0000 0.0278 0.0217 0.0055 0.0040 33. C 0.0110 0.0128 0.5056 0.0226 0.0278 0.0000 0.4815 0.4790 0.0064 34. H 0.0203 0.0024 0.0273 0.0521 0.0217 0.4815 0.0000 0.0126 0.0050 35. H 0.0016 0.0011 0.0271 0.0248 0.0055 0.4790 0.0126 0.0000 0.0024 36. C 0.0341 0.0259 0.0065 0.0028 0.0040 0.0064 0.0050 0.0024 0.0000 37. H 0.0049 0.0131 0.0032 0.0013 0.0018 0.0032 0.0008 0.0013 0.4845 38. H 0.0080 0.0051 0.0030 0.0018 0.0011 0.0021 0.0010 0.0008 0.4829 39. H 0.0139 0.0132 0.0028 0.0022 0.0010 0.0040 0.0018 0.0013 0.4802 40. S 0.0021 0.0037 0.0142 0.0106 0.0048 0.0050 0.0031 0.0034 0.0112 Atom 37 38 39 40 ---- ------ ------ ------ ------ 1. Mo 0.0387 0.0164 0.0311 0.1019 2. S 0.0160 0.0061 0.0370 0.1402 3. S 0.0250 0.0182 0.0107 0.1415 4. S 0.0051 0.0052 0.0157 0.5089 5. S 0.0109 0.0074 0.0079 0.5094 6. N 0.0576 0.0316 0.0305 0.0248 7. N 0.0054 0.0042 0.0043 0.0251 8. O 0.0242 0.0203 0.0172 0.0349 9. N 0.0058 0.0067 0.0054 0.0114 10. C 0.0146 0.0436 0.0129 0.0171 11. H 0.0098 0.0098 0.0100 0.0124 12. H 0.0177 0.0023 0.0088 0.0037 13. C 0.0053 0.0171 0.0087 0.0054 14. H 0.0013 0.0023 0.0030 0.0031 15. H 0.0007 0.0096 0.0014 0.0015 16. C 0.0038 0.0017 0.0039 0.0137 17. H 0.0008 0.0006 0.0032 0.0084 18. H 0.0008 0.0010 0.0018 0.0033 19. H 0.0010 0.0012 0.0019 0.0034 20. C 0.0039 0.0021 0.0019 0.0111 21. H 0.0008 0.0008 0.0007 0.0092 22. H 0.0010 0.0018 0.0007 0.0141 23. H 0.0030 0.0013 0.0012 0.0025 24. C 0.0070 0.0084 0.0092 0.0072 25. H 0.0028 0.0074 0.0048 0.0031 26. H 0.0017 0.0041 0.0061 0.0042 27. C 0.0142 0.0153 0.0440 0.0074 28. H 0.0049 0.0080 0.0139 0.0021 29. H 0.0131 0.0051 0.0132 0.0037 30. C 0.0032 0.0030 0.0028 0.0142 31. H 0.0013 0.0018 0.0022 0.0106 32. H 0.0018 0.0011 0.0010 0.0048 33. C 0.0032 0.0021 0.0040 0.0050 34. H 0.0008 0.0010 0.0018 0.0031 35. H 0.0013 0.0008 0.0013 0.0034 36. C 0.4845 0.4829 0.4802 0.0112 37. H 0.0000 0.0106 0.0103 0.0027 38. H 0.0106 0.0000 0.0141 0.0030 39. H 0.0103 0.0141 0.0000 0.0075 40. S 0.0027 0.0030 0.0075 0.0000 NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: User-requested molecular units: 1. 2. Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 3 0.95 111.08257 1.91743 42 42 0 15 9 7 2 3 0.94 111.26360 1.73640 42 40 0 17 8 5 3 3 0.91 111.26360 1.73640 42 40 0 17 8 5 4 3 0.90 111.26488 1.73512 42 40 0 17 7 5 5 3 0.89 111.27093 1.72907 42 40 0 17 6 5 6 3 0.88 111.27434 1.72566 42 40 0 17 4 5 7 3 0.87 111.27653 1.72347 42 40 0 17 2 5 8 3 0.79 111.07488 1.92512 42 39 0 18 2 5 9 3 0.78 111.07488 1.92512 42 39 0 18 2 5 10 3 0.77 110.85765 2.14235 42 38 0 19 0 5 11 3 0.75 110.61991 2.38009 42 37 0 20 0 5 12 3 0.87 111.27653 1.72347 42 40 0 17 2 5 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Effective core 14.00000 Core 41.99863 ( 99.997% of 42) Valence Lewis 55.27790 ( 96.979% of 57) ================== ============================= Total Lewis 111.27653 ( 98.475% of 113) ----------------------------------------------------- Valence non-Lewis 1.49644 ( 1.324% of 113) Rydberg non-Lewis 0.22703 ( 0.201% of 113) ================== ============================= Total non-Lewis 1.72347 ( 1.525% of 113) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (0.99996) CR ( 1)Mo 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (0.99988) CR ( 2)Mo 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99985) CR ( 3)Mo 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99914) CR ( 4)Mo 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.00000) CR ( 1) S 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.00000) CR ( 2) S 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.00000) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.00000) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.00000) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.00000) CR ( 1) S 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) CR ( 2) S 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.00000) CR ( 3) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.00000) CR ( 4) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.00000) CR ( 5) S 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.00000) CR ( 1) S 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.00000) CR ( 2) S 4 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.00000) CR ( 3) S 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.00000) CR ( 4) S 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.00000) CR ( 5) S 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.00000) CR ( 1) S 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.00000) CR ( 2) S 5 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.00000) CR ( 3) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.00000) CR ( 4) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.00000) CR ( 5) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.99999) CR ( 1) N 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.99999) CR ( 1) N 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.00000) CR ( 1) O 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (0.99999) CR ( 1) N 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (0.99999) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (0.99999) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (0.99999) CR ( 1) C 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (0.99999) CR ( 1) C 20 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (0.99999) CR ( 1) C 24 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (0.99999) CR ( 1) C 27 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (0.99999) CR ( 1) C 30 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (0.99999) CR ( 1) C 33 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (0.99999) CR ( 1) C 36 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.00000) CR ( 1) S 40 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.00000) CR ( 2) S 40 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.00000) CR ( 3) S 40 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.00000) CR ( 4) S 40 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.00000) CR ( 5) S 40 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (0.89133) LP ( 1)Mo 1 s( 0.08%)p 0.26( 0.02%)d99.99( 99.81%) f 0.91( 0.07%)g 0.33( 0.03%) 0.0000 -0.0157 0.0225 0.0021 -0.0019 -0.0008 -0.0001 0.0000 0.0099 0.0067 0.0051 0.0004 0.0000 -0.0008 0.0000 0.0002 -0.0002 0.0000 -0.0028 -0.0019 -0.0036 0.0009 -0.0038 0.0023 -0.0001 0.0001 0.0298 -0.0080 0.0021 -0.0008 0.0350 0.0003 0.0002 0.0002 -0.9972 0.0027 -0.0093 -0.0037 -0.0374 -0.0036 -0.0037 0.0018 -0.0021 -0.0009 0.0002 0.0028 0.0010 -0.0006 0.0016 0.0007 -0.0001 -0.0236 -0.0090 0.0001 -0.0003 -0.0003 0.0001 0.0052 0.0032 -0.0001 0.0008 0.0006 -0.0001 0.0023 0.0000 -0.0001 0.0002 -0.0006 0.0000 0.0108 -0.0006 -0.0001 0.0000 0.0058 -0.0002 -0.0003 0.0000 0.0097 0.0007 -0.0002 0.0001 44. (0.97892) LP ( 1) S 2 s( 62.77%)p 0.59( 37.20%)d 0.00( 0.03%) f 0.00( 0.00%)g 0.00( 0.00%) 0.0000 0.0000 0.7922 -0.0035 0.0015 -0.0004 0.0000 0.0000 0.0000 0.0000 0.1320 -0.0096 -0.0002 -0.0003 0.0000 0.0000 -0.5945 0.0189 -0.0060 -0.0012 0.0000 0.0000 0.0254 -0.0047 -0.0003 -0.0003 0.0000 0.0019 -0.0024 -0.0014 -0.0005 0.0037 0.0002 0.0008 0.0002 -0.0053 0.0033 0.0003 0.0002 0.0017 -0.0071 -0.0012 0.0000 0.0142 -0.0036 0.0014 0.0002 -0.0011 0.0005 -0.0008 -0.0003 0.0029 -0.0003 0.0009 -0.0001 0.0038 0.0000 -0.0011 0.0003 -0.0036 -0.0005 -0.0004 0.0002 0.0000 -0.0002 0.0003 -0.0003 -0.0007 0.0001 0.0013 45. (0.87187) LP ( 2) S 2 s( 0.33%)p99.99( 99.52%)d 0.31( 0.10%) f 0.15( 0.05%)g 0.00( 0.00%) 0.0000 0.0000 0.0564 0.0112 -0.0013 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.2355 0.0057 0.0011 0.0001 0.0000 0.0000 -0.0190 -0.0018 0.0014 -0.0003 0.0000 0.0000 -0.9691 0.0067 -0.0045 0.0023 0.0000 -0.0114 0.0052 0.0003 0.0000 -0.0042 0.0000 0.0002 -0.0002 -0.0250 0.0080 0.0010 0.0001 0.0025 -0.0007 -0.0001 -0.0001 -0.0091 0.0074 -0.0002 0.0003 0.0151 -0.0009 0.0131 -0.0004 0.0029 0.0002 -0.0065 0.0005 -0.0063 -0.0001 -0.0027 0.0001 -0.0015 0.0002 -0.0004 0.0005 0.0017 -0.0014 0.0013 0.0022 -0.0005 0.0010 -0.0004 46. (0.76786) LP ( 3) S 2 s( 26.40%)p 2.77( 73.24%)d 0.01( 0.31%) f 0.00( 0.05%)g 0.00( 0.00%) 0.0000 0.0000 0.5135 -0.0176 -0.0013 0.0004 -0.0001 0.0000 0.0000 0.0000 0.3776 0.0051 -0.0081 0.0004 0.0001 0.0000 0.7640 -0.0079 -0.0042 -0.0001 0.0001 0.0000 -0.0772 0.0021 -0.0009 -0.0008 0.0000 0.0346 -0.0129 -0.0012 0.0008 0.0023 0.0031 0.0002 -0.0001 -0.0026 -0.0014 0.0005 -0.0003 -0.0315 0.0047 0.0002 -0.0002 -0.0227 0.0131 0.0008 -0.0004 0.0044 0.0000 -0.0059 0.0000 -0.0100 0.0007 -0.0002 -0.0003 -0.0084 0.0008 -0.0081 0.0010 0.0126 -0.0015 0.0010 0.0003 0.0009 0.0009 -0.0015 0.0015 0.0004 -0.0026 -0.0027 47. (0.97916) LP ( 1) S 3 s( 62.84%)p 0.59( 37.12%)d 0.00( 0.04%) f 0.00( 0.00%)g 0.00( 0.00%) 0.0000 0.0000 0.7927 -0.0031 0.0015 -0.0004 0.0000 0.0000 0.0000 0.0000 0.1332 -0.0095 0.0002 -0.0002 0.0000 0.0000 0.5907 -0.0186 0.0062 0.0013 0.0000 0.0000 0.0634 -0.0058 -0.0002 -0.0003 0.0000 -0.0035 0.0033 0.0015 0.0005 0.0033 0.0002 0.0008 0.0002 0.0038 -0.0024 -0.0004 -0.0002 0.0014 -0.0071 -0.0012 0.0000 0.0152 -0.0044 0.0014 0.0002 -0.0017 0.0005 -0.0006 -0.0003 -0.0029 0.0002 0.0008 -0.0001 -0.0033 0.0000 -0.0011 0.0003 0.0034 0.0005 -0.0004 0.0002 0.0000 -0.0001 -0.0002 -0.0004 0.0007 0.0001 -0.0013 48. (0.87290) LP ( 2) S 3 s( 0.34%)p99.99( 99.50%)d 0.31( 0.11%) f 0.14( 0.05%)g 0.00( 0.00%) 0.0000 0.0000 0.0572 0.0124 -0.0013 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.2100 0.0046 0.0015 0.0001 0.0000 0.0000 0.0754 0.0011 -0.0011 0.0003 0.0000 0.0000 -0.9722 0.0078 -0.0046 0.0023 0.0000 0.0104 -0.0045 -0.0004 0.0001 -0.0038 -0.0001 0.0001 -0.0002 0.0264 -0.0091 -0.0010 -0.0001 0.0039 -0.0014 -0.0003 -0.0001 -0.0074 0.0073 -0.0002 0.0002 0.0153 -0.0009 0.0125 -0.0004 -0.0035 -0.0002 -0.0074 0.0006 0.0056 0.0002 -0.0017 0.0002 0.0018 -0.0003 -0.0008 0.0004 -0.0013 -0.0014 -0.0014 0.0021 0.0006 0.0010 0.0001 49. (0.76852) LP ( 3) S 3 s( 26.32%)p 2.79( 73.33%)d 0.01( 0.30%) f 0.00( 0.05%)g 0.00( 0.00%) 0.0000 0.0000 0.5127 -0.0187 -0.0012 0.0005 -0.0001 0.0000 0.0000 0.0000 0.3775 0.0055 -0.0083 0.0005 0.0001 0.0000 -0.7605 0.0073 0.0045 0.0003 -0.0001 0.0000 -0.1107 0.0025 -0.0007 -0.0009 0.0000 -0.0337 0.0123 0.0012 -0.0008 0.0006 0.0036 0.0001 -0.0001 0.0054 0.0001 -0.0004 0.0003 -0.0316 0.0042 0.0003 -0.0002 -0.0217 0.0133 0.0007 -0.0004 0.0056 -0.0001 -0.0055 0.0000 0.0096 -0.0007 -0.0002 -0.0003 0.0087 -0.0007 -0.0078 0.0009 -0.0127 0.0015 0.0008 0.0004 -0.0011 0.0008 0.0013 0.0017 -0.0003 -0.0025 0.0026 50. (0.99537) LP ( 1) S 4 s( 75.19%)p 0.33( 24.77%)d 0.00( 0.03%) f 0.00( 0.00%)g 0.00( 0.00%) 0.0000 0.0000 0.8670 -0.0137 0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2224 0.0001 -0.0012 -0.0015 -0.0001 0.0000 -0.1859 -0.0016 -0.0019 -0.0012 0.0000 0.0000 0.4045 0.0072 0.0017 0.0013 0.0000 -0.0004 0.0040 0.0010 0.0001 0.0102 -0.0020 -0.0004 0.0001 0.0130 0.0005 0.0006 0.0001 -0.0054 -0.0011 -0.0003 -0.0002 0.0002 0.0018 0.0013 0.0001 -0.0011 -0.0009 -0.0025 0.0010 -0.0027 -0.0001 0.0011 -0.0005 0.0028 -0.0010 0.0027 -0.0018 -0.0019 0.0009 0.0005 -0.0004 0.0001 0.0002 0.0000 0.0004 0.0000 -0.0003 0.0001 51. (0.95017) LP ( 2) S 4 s( 1.01%)p98.09( 98.81%)d 0.15( 0.15%) f 0.04( 0.04%)g 0.00( 0.00%) 0.0000 0.0000 0.1002 0.0048 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.3076 -0.0084 0.0008 0.0003 0.0000 0.0000 -0.6523 -0.0202 0.0000 0.0003 0.0000 0.0000 -0.6834 -0.0225 -0.0022 0.0007 0.0000 -0.0142 0.0034 0.0007 0.0000 0.0019 0.0009 0.0002 0.0000 0.0042 -0.0010 0.0000 0.0000 0.0121 -0.0009 -0.0002 0.0001 0.0328 -0.0040 -0.0013 0.0001 0.0006 -0.0005 0.0012 -0.0008 0.0109 -0.0012 -0.0093 0.0012 0.0097 -0.0012 -0.0074 0.0006 -0.0012 0.0007 -0.0017 0.0014 -0.0018 0.0008 -0.0014 -0.0005 0.0002 -0.0021 -0.0018 52. (0.99528) LP ( 1) S 5 s( 75.05%)p 0.33( 24.91%)d 0.00( 0.03%) f 0.00( 0.00%)g 0.00( 0.00%) 0.0000 0.0000 0.8662 -0.0135 0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2340 -0.0009 -0.0013 -0.0015 0.0000 0.0000 0.1875 0.0020 0.0020 0.0013 0.0000 0.0000 0.3989 0.0071 0.0016 0.0012 0.0000 0.0008 -0.0040 -0.0008 -0.0001 0.0100 -0.0019 -0.0006 0.0001 -0.0131 -0.0007 -0.0004 -0.0001 -0.0055 -0.0010 -0.0003 -0.0002 0.0010 0.0017 0.0012 0.0001 -0.0013 -0.0009 -0.0023 0.0010 0.0026 0.0001 0.0013 -0.0006 -0.0027 0.0010 0.0026 -0.0018 0.0020 -0.0009 0.0005 -0.0005 -0.0001 0.0002 0.0000 0.0004 0.0000 -0.0003 -0.0001 53. (0.94940) LP ( 2) S 5 s( 1.07%)p92.25( 98.75%)d 0.13( 0.14%) f 0.03( 0.04%)g 0.00( 0.00%) 0.0000 0.0000 0.1034 0.0038 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2852 -0.0072 0.0009 0.0002 0.0000 0.0000 0.6484 0.0198 -0.0001 -0.0003 0.0000 0.0000 -0.6962 -0.0225 -0.0023 0.0008 0.0000 0.0141 -0.0031 -0.0009 0.0001 0.0010 0.0005 0.0005 0.0000 -0.0034 0.0010 -0.0003 0.0000 0.0128 -0.0011 -0.0001 0.0000 0.0323 -0.0037 -0.0012 0.0001 0.0010 -0.0006 0.0006 -0.0007 -0.0115 0.0013 -0.0096 0.0012 -0.0092 0.0011 -0.0069 0.0005 0.0015 -0.0008 -0.0016 0.0016 0.0019 0.0007 0.0013 -0.0007 -0.0002 -0.0021 0.0018 54. (0.88378) LP ( 1) N 6 s( 19.06%)p 4.25( 80.93%)d 0.00( 0.01%) f 0.00( 0.00%)g 0.00( 0.00%) 0.0000 0.4362 -0.0185 0.0002 -0.0003 -0.0001 0.0000 -0.6812 -0.0214 -0.0011 -0.0009 0.5838 0.0216 0.0053 0.0006 -0.0586 -0.0013 0.0022 -0.0001 -0.0032 0.0045 -0.0007 -0.0019 -0.0001 0.0003 0.0005 0.0006 -0.0001 -0.0011 0.0002 0.0002 -0.0024 0.0028 -0.0005 0.0021 0.0001 -0.0037 -0.0008 -0.0036 0.0000 0.0011 0.0001 -0.0017 -0.0003 -0.0014 -0.0005 0.0008 -0.0005 0.0010 -0.0006 0.0007 0.0008 0.0019 -0.0001 0.0000 -0.0020 -0.0012 55. (0.88358) LP ( 1) N 7 s( 19.02%)p 4.26( 80.96%)d 0.00( 0.01%) f 0.00( 0.00%)g 0.00( 0.00%) 0.0000 0.4358 -0.0180 0.0004 -0.0003 -0.0001 0.0000 -0.7450 -0.0225 -0.0006 -0.0009 -0.5022 -0.0207 -0.0062 -0.0007 0.0376 0.0000 0.0013 0.0000 0.0044 -0.0046 0.0006 0.0012 0.0001 -0.0001 0.0018 -0.0002 -0.0002 -0.0041 -0.0005 0.0006 -0.0010 0.0023 -0.0006 0.0058 0.0006 -0.0005 -0.0004 -0.0002 -0.0003 0.0012 0.0001 0.0022 0.0002 0.0014 -0.0001 0.0006 0.0007 0.0012 -0.0006 -0.0004 -0.0007 -0.0016 0.0002 -0.0011 -0.0016 0.0016 56. (0.97307) LP ( 1) O 8 s( 68.99%)p 0.45( 30.97%)d 0.00( 0.03%) f 0.00( 0.00%)g 0.00( 0.00%) 0.0000 0.8305 -0.0121 0.0007 -0.0001 -0.0002 0.0000 0.0932 -0.0061 -0.0016 0.0002 0.0175 -0.0002 -0.0003 0.0000 -0.5482 0.0051 0.0123 0.0020 0.0001 0.0000 0.0000 0.0017 0.0006 0.0000 0.0008 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0173 -0.0009 -0.0011 -0.0044 0.0003 0.0011 -0.0001 0.0003 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (0.90395) LP ( 1) N 9 s( 19.12%)p 4.23( 80.87%)d 0.00( 0.01%) f 0.00( 0.00%)g 0.00( 0.00%) 0.0000 0.4368 -0.0200 0.0009 -0.0001 0.0000 0.0000 -0.2446 -0.0066 0.0045 0.0000 -0.0586 -0.0001 0.0003 -0.0001 -0.8627 -0.0323 -0.0024 -0.0006 -0.0013 0.0002 0.0001 -0.0023 -0.0025 0.0007 -0.0025 -0.0003 0.0002 -0.0018 0.0001 0.0003 0.0028 -0.0055 0.0010 0.0011 0.0008 0.0002 0.0006 0.0012 0.0002 0.0025 0.0003 0.0015 0.0001 -0.0048 -0.0004 -0.0030 -0.0003 0.0018 0.0025 0.0005 0.0001 0.0000 0.0011 0.0007 0.0004 0.0004 58. (0.99666) LP ( 1) S 40 s( 76.72%)p 0.30( 23.25%)d 0.00( 0.03%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 0.0000 0.8757 -0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1606 -0.0044 -0.0023 -0.0011 0.0000 0.0000 -0.0013 -0.0001 -0.0001 0.0000 0.0000 0.0000 -0.4545 -0.0060 -0.0024 -0.0013 -0.0001 -0.0001 0.0001 0.0000 0.0000 -0.0126 -0.0003 -0.0002 -0.0001 -0.0001 -0.0001 0.0000 0.0000 0.0064 0.0043 0.0015 0.0000 -0.0092 0.0020 0.0016 -0.0001 -0.0033 0.0016 -0.0046 0.0002 0.0000 0.0000 -0.0026 0.0019 0.0000 0.0000 -0.0030 0.0018 0.0000 0.0000 0.0002 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 59. (0.94238) LP ( 2) S 40 s( 0.38%)p99.99( 99.35%)d 0.61( 0.23%) f 0.10( 0.04%)g 0.01( 0.00%) 0.0000 0.0000 0.0617 -0.0005 0.0003 0.0001 -0.0001 0.0000 0.0000 0.0000 -0.8958 -0.0285 -0.0014 0.0008 0.0000 0.0000 -0.0062 0.0000 -0.0001 0.0000 0.0000 0.0000 0.4358 0.0135 0.0015 -0.0009 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0353 0.0076 0.0006 0.0000 -0.0004 0.0001 0.0000 0.0000 -0.0113 -0.0006 0.0018 -0.0001 0.0295 -0.0031 -0.0019 0.0001 0.0045 -0.0007 0.0017 -0.0005 0.0000 0.0000 -0.0138 0.0019 -0.0003 0.0000 0.0133 -0.0011 0.0003 0.0000 -0.0014 0.0013 0.0000 -0.0025 -0.0001 0.0026 0.0000 0.0024 0.0001 60. (0.99676) BD ( 1)Mo 1- O 8 ( 27.29%) 0.5224*Mo 1 s( 0.02%)p 1.96( 0.04%)d99.99( 99.69%) f 9.63( 0.21%)g 1.39( 0.03%) 0.0000 0.0135 -0.0003 -0.0047 0.0036 0.0006 0.0001 0.0000 0.0017 -0.0034 -0.0008 -0.0004 0.0000 -0.0138 0.0054 0.0037 0.0011 0.0000 0.0111 0.0064 -0.0036 -0.0011 0.0528 -0.0177 0.0014 0.0003 0.3577 0.0242 -0.0067 0.0011 -0.9066 -0.0575 0.0137 -0.0002 -0.0294 -0.0012 0.0009 0.0001 0.1970 0.0127 -0.0015 -0.0027 0.0049 -0.0104 -0.0012 0.0126 -0.0095 -0.0010 -0.0262 0.0303 0.0027 0.0030 0.0057 0.0002 0.0064 -0.0031 -0.0009 -0.0024 -0.0020 0.0000 -0.0022 -0.0013 -0.0001 0.0046 0.0024 -0.0034 0.0029 0.0122 -0.0089 0.0020 -0.0011 0.0039 0.0014 -0.0007 0.0006 -0.0002 0.0013 0.0021 0.0000 0.0001 -0.0001 ( 72.71%) 0.8527* O 8 s( 1.25%)p78.50( 98.29%)d 0.34( 0.43%) f 0.03( 0.03%)g 0.00( 0.00%) 0.0000 0.1116 0.0084 -0.0006 0.0001 0.0000 0.0000 -0.4028 -0.0052 -0.0011 -0.0002 0.8966 0.0138 0.0039 0.0001 0.1286 -0.0003 -0.0008 0.0006 0.0026 -0.0016 0.0002 -0.0267 -0.0002 0.0001 0.0588 0.0003 -0.0001 0.0013 0.0006 -0.0001 0.0094 0.0002 -0.0001 0.0023 0.0001 -0.0078 0.0000 0.0163 0.0001 0.0017 0.0001 -0.0017 -0.0001 -0.0005 0.0000 0.0002 0.0000 0.0003 -0.0009 0.0018 0.0003 -0.0003 -0.0001 0.0000 0.0000 0.0000 61. (0.99622) BD ( 2)Mo 1- O 8 ( 25.89%) 0.5088*Mo 1 s( 0.13%)p 0.83( 0.11%)d99.99( 99.47%) f 1.88( 0.25%)g 0.23( 0.03%) 0.0000 0.0340 0.0013 -0.0111 0.0078 0.0019 0.0002 0.0000 0.0017 -0.0066 -0.0024 -0.0004 0.0000 0.0072 -0.0031 -0.0012 -0.0005 0.0000 0.0266 0.0149 -0.0083 -0.0022 -0.0494 0.0064 -0.0003 -0.0005 0.7113 0.0466 -0.0134 0.0025 0.4018 0.0226 -0.0058 0.0005 0.0130 -0.0019 0.0012 -0.0002 0.5661 0.0343 -0.0051 -0.0071 0.0155 -0.0294 -0.0028 0.0249 -0.0180 -0.0017 0.0116 -0.0121 -0.0011 0.0070 0.0075 0.0003 -0.0036 0.0033 0.0003 -0.0058 -0.0039 0.0002 0.0014 0.0003 0.0002 0.0084 0.0076 -0.0068 0.0053 -0.0070 0.0035 0.0018 -0.0011 -0.0011 -0.0012 -0.0028 0.0010 -0.0007 -0.0004 0.0052 -0.0002 0.0000 -0.0001 ( 74.11%) 0.8609* O 8 s( 7.03%)p13.16( 92.53%)d 0.06( 0.41%) f 0.00( 0.03%)g 0.00( 0.00%) 0.0000 0.2644 0.0202 -0.0011 0.0002 0.0000 0.0000 -0.8208 -0.0092 -0.0026 -0.0001 -0.4370 -0.0063 -0.0018 0.0000 0.2459 -0.0028 -0.0021 0.0014 0.0004 0.0009 -0.0001 -0.0543 -0.0003 0.0001 -0.0291 -0.0001 0.0000 -0.0007 0.0011 -0.0001 0.0161 0.0001 0.0000 0.0027 0.0001 -0.0155 -0.0001 -0.0082 0.0000 0.0015 0.0001 0.0017 0.0001 -0.0004 0.0000 -0.0001 0.0000 0.0004 -0.0018 -0.0009 0.0004 0.0003 -0.0001 0.0000 0.0000 0.0000 62. (0.99523) BD ( 3)Mo 1- O 8 ( 25.11%) 0.5011*Mo 1 s( 0.60%)p 0.23( 0.14%)d99.99( 98.89%) f 0.55( 0.33%)g 0.08( 0.05%) 0.0000 0.0716 0.0181 -0.0202 0.0117 -0.0027 0.0001 0.0000 -0.0237 0.0008 0.0034 0.0020 0.0000 -0.0009 0.0001 -0.0003 0.0001 0.0000 0.0115 0.0253 -0.0053 -0.0008 0.0171 -0.0012 0.0012 -0.0003 -0.5962 -0.0502 0.0081 0.0019 -0.0598 -0.0053 0.0017 0.0002 -0.0498 -0.0140 0.0001 -0.0019 0.7887 0.0410 -0.0216 -0.0087 -0.0023 -0.0450 -0.0033 -0.0042 0.0306 0.0019 0.0004 0.0045 0.0004 -0.0101 -0.0081 0.0003 0.0007 -0.0016 0.0000 -0.0095 -0.0025 0.0001 0.0003 0.0004 -0.0002 0.0145 0.0088 0.0015 -0.0078 -0.0007 -0.0011 -0.0005 0.0006 0.0001 0.0005 0.0027 -0.0009 -0.0002 -0.0001 0.0096 -0.0003 -0.0001 0.0001 ( 74.89%) 0.8654* O 8 s( 22.78%)p 3.37( 76.85%)d 0.01( 0.34%) f 0.00( 0.03%)g 0.00( 0.00%) 0.0000 0.4769 0.0185 -0.0003 0.0001 0.0003 0.0000 0.3876 0.0088 0.0049 -0.0009 0.0021 -0.0002 0.0003 -0.0001 0.7862 -0.0003 -0.0005 0.0016 -0.0005 -0.0001 0.0000 0.0256 -0.0008 0.0001 -0.0008 -0.0001 0.0000 0.0009 -0.0009 0.0000 0.0525 0.0023 -0.0005 0.0163 0.0003 0.0054 -0.0001 -0.0006 0.0000 -0.0008 0.0000 -0.0003 0.0000 -0.0002 0.0001 -0.0002 0.0000 0.0021 0.0003 -0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 63. (0.99306) BD ( 1) S 2- S 4 ( 47.57%) 0.6897* S 2 s( 10.81%)p 8.16( 88.28%)d 0.07( 0.77%) f 0.01( 0.13%)g 0.00( 0.01%) 0.0000 0.0000 0.3229 0.0622 -0.0027 0.0009 0.0000 0.0000 0.0000 0.0000 -0.8758 -0.0538 0.0044 -0.0025 0.0000 0.0000 0.2435 -0.0313 -0.0015 0.0014 0.0000 0.0000 0.2283 0.0196 -0.0017 0.0006 0.0000 -0.0365 0.0113 0.0001 0.0000 -0.0313 -0.0058 -0.0002 0.0000 0.0105 -0.0002 -0.0005 0.0002 0.0578 0.0216 0.0000 0.0001 -0.0365 -0.0010 -0.0010 0.0003 -0.0139 -0.0008 0.0178 0.0013 -0.0027 -0.0002 0.0162 0.0009 0.0000 -0.0012 -0.0218 -0.0025 0.0029 0.0031 0.0014 0.0037 -0.0010 -0.0025 0.0012 -0.0041 0.0019 0.0058 -0.0036 ( 52.43%) 0.7241* S 4 s( 12.56%)p 6.85( 86.09%)d 0.10( 1.23%) f 0.01( 0.10%)g 0.00( 0.01%) 0.0000 0.0000 0.3535 0.0255 -0.0034 0.0005 0.0002 0.0000 0.0000 0.0000 0.8771 -0.0355 -0.0027 -0.0018 0.0001 0.0000 -0.0506 0.0255 -0.0057 0.0000 -0.0001 0.0000 -0.2953 -0.0048 0.0024 0.0009 0.0000 0.0049 -0.0031 0.0002 -0.0001 -0.0565 0.0022 0.0019 -0.0002 0.0012 0.0051 -0.0002 -0.0001 0.0868 -0.0012 -0.0017 0.0001 -0.0385 0.0023 0.0001 -0.0001 0.0116 -0.0007 -0.0142 0.0007 0.0046 -0.0008 -0.0145 -0.0004 -0.0025 0.0004 0.0192 0.0000 -0.0087 0.0009 0.0015 0.0056 -0.0010 -0.0029 0.0010 -0.0037 0.0016 0.0064 -0.0033 64. (0.99337) BD ( 1) S 3- S 5 ( 47.43%) 0.6887* S 3 s( 10.83%)p 8.15( 88.26%)d 0.07( 0.78%) f 0.01( 0.13%)g 0.00( 0.01%) 0.0000 0.0000 0.3229 0.0633 -0.0028 0.0009 0.0001 0.0000 0.0000 0.0000 -0.8819 -0.0550 0.0045 -0.0025 0.0000 0.0000 -0.2528 0.0302 0.0013 -0.0013 0.0000 0.0000 0.1915 0.0193 -0.0014 0.0004 0.0000 0.0380 -0.0116 -0.0002 0.0001 -0.0264 -0.0055 -0.0001 0.0000 -0.0092 -0.0010 0.0007 -0.0002 0.0583 0.0218 0.0002 0.0001 -0.0391 -0.0010 -0.0010 0.0003 -0.0119 -0.0008 0.0190 0.0016 0.0028 0.0002 0.0150 0.0005 -0.0007 0.0011 -0.0224 -0.0025 -0.0032 -0.0032 0.0019 0.0033 0.0010 -0.0029 -0.0013 -0.0035 -0.0018 0.0057 0.0036 ( 52.57%) 0.7250* S 5 s( 12.60%)p 6.83( 86.06%)d 0.10( 1.23%) f 0.01( 0.10%)g 0.00( 0.01%) 0.0000 0.0000 0.3540 0.0249 -0.0036 0.0005 0.0002 0.0000 0.0000 0.0000 0.8860 -0.0349 -0.0029 -0.0018 0.0001 0.0000 0.0466 -0.0255 0.0057 0.0000 0.0001 0.0000 -0.2675 -0.0065 0.0025 0.0007 0.0000 -0.0057 0.0030 -0.0001 0.0000 -0.0517 0.0023 0.0016 -0.0001 -0.0012 -0.0052 0.0003 0.0001 0.0883 -0.0013 -0.0017 0.0001 -0.0415 0.0026 0.0002 -0.0001 0.0105 -0.0007 -0.0160 0.0008 -0.0043 0.0007 -0.0129 -0.0005 0.0032 -0.0005 0.0197 0.0000 0.0083 -0.0008 0.0020 0.0052 0.0010 -0.0035 -0.0011 -0.0031 -0.0015 0.0066 0.0033 65. (0.99344) BD ( 1) S 4- S 40 ( 49.76%) 0.7054* S 4 s( 11.36%)p 7.68( 87.32%)d 0.11( 1.22%) f 0.01( 0.09%)g 0.00( 0.01%) 0.0000 0.0000 0.3347 0.0399 0.0030 0.0001 -0.0001 0.0000 0.0000 0.0000 -0.2614 0.0412 -0.0050 -0.0003 -0.0001 0.0000 0.7247 -0.0351 0.0003 0.0015 -0.0001 0.0000 -0.5258 0.0153 0.0001 -0.0009 0.0001 -0.0313 -0.0055 -0.0004 0.0001 0.0227 0.0063 -0.0008 0.0001 -0.0842 -0.0017 0.0008 -0.0003 -0.0591 -0.0029 0.0005 -0.0001 -0.0058 0.0016 -0.0013 0.0001 0.0159 -0.0005 0.0015 -0.0005 0.0049 0.0002 0.0172 0.0008 0.0148 0.0001 0.0115 0.0002 -0.0018 -0.0013 -0.0041 -0.0016 0.0036 -0.0015 -0.0030 -0.0055 0.0021 -0.0005 0.0050 ( 50.24%) 0.7088* S 40 s( 11.52%)p 7.55( 87.01%)d 0.12( 1.35%) f 0.01( 0.11%)g 0.00( 0.01%) 0.0000 0.0000 0.3369 0.0415 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.2917 0.0032 -0.0036 0.0005 -0.0001 0.0000 -0.6967 0.0491 -0.0024 -0.0004 0.0000 0.0000 0.5451 -0.0099 -0.0039 -0.0003 -0.0001 -0.0555 -0.0003 -0.0004 0.0000 0.0437 -0.0028 -0.0012 0.0002 -0.0851 -0.0056 0.0014 -0.0003 -0.0348 -0.0043 0.0005 -0.0001 0.0017 -0.0013 -0.0013 0.0001 -0.0138 0.0005 0.0062 -0.0006 -0.0034 -0.0005 -0.0161 0.0006 -0.0184 -0.0001 -0.0134 -0.0001 0.0093 -0.0006 -0.0038 -0.0011 0.0048 -0.0028 -0.0026 -0.0060 0.0039 -0.0002 0.0047 66. (0.99339) BD ( 1) S 5- S 40 ( 49.71%) 0.7050* S 5 s( 11.39%)p 7.66( 87.27%)d 0.11( 1.23%) f 0.01( 0.09%)g 0.00( 0.01%) 0.0000 0.0000 0.3352 0.0394 0.0030 0.0001 -0.0002 0.0000 0.0000 0.0000 -0.2464 0.0413 -0.0051 -0.0002 -0.0001 0.0000 -0.7279 0.0351 -0.0004 -0.0015 0.0001 0.0000 -0.5282 0.0164 -0.0001 -0.0009 0.0001 0.0292 0.0054 0.0004 -0.0001 0.0213 0.0059 -0.0007 0.0001 0.0849 0.0019 -0.0008 0.0003 -0.0604 -0.0032 0.0007 -0.0001 -0.0055 0.0019 -0.0013 0.0001 0.0162 -0.0005 0.0012 -0.0004 -0.0051 -0.0002 0.0177 0.0009 -0.0145 -0.0001 0.0110 0.0002 0.0025 0.0013 -0.0042 -0.0013 -0.0035 -0.0017 0.0031 -0.0054 -0.0025 -0.0003 -0.0050 ( 50.29%) 0.7092* S 40 s( 11.60%)p 7.49( 86.92%)d 0.12( 1.35%) f 0.01( 0.11%)g 0.00( 0.01%) 0.0000 0.0000 0.3380 0.0419 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.2828 0.0037 -0.0036 0.0004 -0.0001 0.0000 0.6986 -0.0492 0.0026 0.0005 0.0000 0.0000 0.5465 -0.0100 -0.0039 -0.0002 -0.0001 0.0544 0.0003 0.0004 0.0000 0.0428 -0.0030 -0.0011 0.0002 0.0859 0.0056 -0.0014 0.0003 -0.0361 -0.0043 0.0005 -0.0001 0.0024 -0.0013 -0.0012 0.0001 -0.0139 0.0005 0.0064 -0.0006 0.0037 0.0005 -0.0166 0.0006 0.0180 0.0001 -0.0127 -0.0001 -0.0099 0.0007 -0.0039 -0.0010 -0.0048 -0.0030 0.0025 -0.0058 -0.0041 0.0001 -0.0047 67. (0.98981) BD ( 1) N 6- C 10 ( 62.70%) 0.7918* N 6 s( 27.57%)p 2.62( 72.31%)d 0.00( 0.11%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.5250 0.0061 0.0000 0.0001 0.0001 0.0000 -0.0289 0.0064 0.0005 0.0009 -0.3480 0.0050 0.0031 -0.0006 0.7752 -0.0109 -0.0016 0.0002 -0.0020 -0.0017 -0.0003 0.0103 0.0005 -0.0006 -0.0211 -0.0049 -0.0002 -0.0081 -0.0012 0.0003 0.0214 0.0018 -0.0001 0.0071 0.0011 -0.0026 0.0000 -0.0074 -0.0017 0.0005 -0.0006 0.0027 0.0002 0.0029 0.0002 0.0060 0.0003 0.0007 -0.0006 -0.0035 -0.0012 -0.0002 -0.0001 0.0007 0.0008 0.0002 ( 37.30%) 0.6108* C 10 s( 22.47%)p 3.44( 77.34%)d 0.01( 0.12%) f 0.00( 0.04%)g 0.00( 0.03%) 0.0000 0.4740 0.0062 -0.0018 0.0002 0.0006 0.0000 0.0261 0.0019 0.0018 0.0001 0.3929 -0.0074 0.0015 0.0008 -0.7860 0.0220 -0.0011 -0.0016 -0.0015 -0.0020 0.0002 -0.0038 -0.0045 -0.0001 0.0225 -0.0069 0.0010 -0.0060 0.0002 0.0010 -0.0220 0.0061 -0.0008 -0.0102 0.0010 0.0023 -0.0006 0.0145 0.0036 0.0001 0.0001 -0.0033 0.0000 -0.0009 0.0002 -0.0091 -0.0024 0.0033 -0.0013 -0.0148 -0.0065 0.0021 0.0007 0.0053 0.0018 -0.0003 68. (0.99114) BD ( 1) N 6- C 27 ( 61.78%) 0.7860* N 6 s( 25.58%)p 2.90( 74.29%)d 0.00( 0.12%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.5057 0.0062 -0.0006 0.0004 0.0001 0.0000 0.7233 -0.0091 -0.0029 0.0006 0.4553 -0.0083 -0.0010 -0.0009 -0.1105 0.0012 0.0023 0.0002 0.0220 0.0016 -0.0002 -0.0043 -0.0013 0.0000 -0.0001 -0.0006 -0.0002 0.0213 0.0040 -0.0003 -0.0132 -0.0032 -0.0005 0.0034 0.0004 0.0011 -0.0006 -0.0072 -0.0005 0.0004 -0.0003 -0.0023 -0.0004 -0.0034 -0.0001 0.0081 0.0018 0.0013 0.0012 0.0008 -0.0007 -0.0025 0.0003 -0.0010 -0.0011 0.0020 ( 38.22%) 0.6183* C 27 s( 22.54%)p 3.43( 77.29%)d 0.00( 0.10%) f 0.00( 0.05%)g 0.00( 0.03%) 0.0000 0.4747 0.0066 -0.0009 0.0006 0.0002 0.0001 -0.7588 0.0138 -0.0025 -0.0015 -0.4289 0.0103 -0.0021 -0.0006 0.1135 -0.0010 0.0013 -0.0005 -0.0242 -0.0008 -0.0006 0.0075 0.0005 0.0003 0.0029 0.0002 0.0004 -0.0125 -0.0034 -0.0006 0.0132 0.0051 0.0012 0.0034 0.0016 0.0106 0.0020 0.0006 -0.0007 0.0057 0.0017 0.0093 0.0008 0.0066 -0.0018 -0.0130 -0.0022 0.0059 0.0035 0.0007 -0.0054 -0.0066 0.0003 -0.0065 -0.0067 0.0092 69. (0.98989) BD ( 1) N 6- C 36 ( 63.92%) 0.7995* N 6 s( 27.78%)p 2.60( 72.12%)d 0.00( 0.08%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.5269 0.0125 0.0006 0.0000 0.0000 0.0000 -0.1012 0.0066 0.0026 0.0012 -0.5736 0.0075 -0.0012 0.0010 -0.6178 0.0120 0.0014 0.0017 -0.0020 -0.0013 -0.0003 -0.0085 0.0008 0.0007 0.0215 0.0053 0.0006 -0.0157 -0.0029 0.0000 0.0023 0.0006 0.0001 0.0008 0.0002 -0.0006 -0.0001 -0.0094 -0.0013 0.0014 0.0011 -0.0038 -0.0004 0.0045 0.0004 0.0059 0.0007 -0.0024 0.0004 0.0010 -0.0021 0.0008 -0.0005 -0.0014 0.0013 -0.0001 ( 36.08%) 0.6007* C 36 s( 22.80%)p 3.38( 76.99%)d 0.01( 0.14%) f 0.00( 0.04%)g 0.00( 0.03%) 0.0000 0.4774 0.0079 -0.0016 0.0006 0.0007 0.0001 0.0581 -0.0034 0.0029 0.0005 0.6159 -0.0203 0.0007 0.0006 0.6217 -0.0162 0.0021 0.0014 0.0046 -0.0011 0.0001 0.0059 -0.0033 0.0002 0.0302 0.0081 -0.0008 -0.0142 -0.0053 0.0004 0.0105 -0.0004 0.0002 -0.0036 -0.0013 0.0027 -0.0002 0.0149 0.0014 -0.0031 0.0004 0.0036 -0.0007 -0.0057 0.0000 -0.0098 -0.0020 -0.0090 0.0007 0.0056 -0.0100 0.0028 -0.0032 -0.0076 0.0051 -0.0025 70. (0.99020) BD ( 1) N 7- C 16 ( 63.91%) 0.7995* N 7 s( 27.93%)p 2.58( 71.96%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.5284 0.0127 0.0005 0.0000 0.0000 0.0000 -0.1978 0.0089 0.0041 0.0015 0.7218 -0.0110 0.0003 -0.0013 -0.3991 0.0066 -0.0005 0.0011 0.0023 0.0000 -0.0003 -0.0035 0.0006 0.0004 -0.0162 -0.0047 -0.0006 -0.0230 -0.0035 0.0002 -0.0017 -0.0022 -0.0007 0.0042 0.0008 0.0042 0.0002 0.0036 0.0004 0.0028 0.0011 0.0066 0.0006 0.0057 0.0008 -0.0058 -0.0009 -0.0015 -0.0011 0.0020 -0.0007 -0.0002 -0.0018 0.0016 0.0013 0.0006 ( 36.09%) 0.6007* C 16 s( 22.80%)p 3.38( 76.99%)d 0.01( 0.14%) f 0.00( 0.04%)g 0.00( 0.03%) 0.0000 0.4774 0.0084 -0.0013 0.0007 0.0007 0.0001 0.1472 -0.0027 0.0032 0.0010 -0.7590 0.0206 -0.0009 -0.0011 0.4140 -0.0157 0.0015 0.0007 -0.0123 0.0023 -0.0002 0.0061 -0.0001 -0.0001 -0.0253 -0.0063 0.0006 -0.0202 -0.0084 0.0008 -0.0063 -0.0005 0.0002 -0.0070 -0.0008 -0.0077 -0.0016 -0.0037 -0.0004 -0.0069 -0.0003 -0.0113 -0.0007 -0.0048 0.0011 0.0084 0.0016 -0.0047 -0.0048 0.0073 -0.0042 -0.0008 -0.0084 0.0081 0.0064 0.0048 71. (0.98996) BD ( 1) N 7- C 24 ( 62.29%) 0.7892* N 7 s( 26.72%)p 2.74( 73.15%)d 0.00( 0.11%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.5169 0.0036 -0.0002 0.0003 0.0002 0.0000 0.5861 -0.0043 -0.0036 0.0005 -0.4534 0.0075 -0.0005 0.0007 -0.4269 0.0083 0.0025 0.0000 -0.0202 -0.0012 0.0003 -0.0195 -0.0039 -0.0002 0.0065 0.0019 0.0006 0.0140 0.0032 -0.0001 -0.0064 -0.0008 -0.0001 0.0043 0.0007 0.0055 0.0005 0.0017 -0.0002 0.0041 -0.0003 0.0061 0.0014 -0.0038 -0.0005 -0.0058 -0.0012 -0.0018 0.0013 -0.0016 0.0003 -0.0008 0.0012 0.0021 -0.0007 -0.0012 ( 37.71%) 0.6141* C 24 s( 22.48%)p 3.44( 77.34%)d 0.00( 0.11%) f 0.00( 0.04%)g 0.00( 0.03%) 0.0000 0.4741 0.0056 -0.0015 0.0004 0.0007 0.0000 -0.6024 0.0154 -0.0013 -0.0014 0.4363 -0.0133 0.0012 0.0009 0.4686 -0.0092 0.0034 0.0013 0.0179 -0.0058 0.0007 -0.0206 -0.0041 0.0013 0.0155 0.0030 0.0000 0.0048 0.0055 -0.0003 0.0012 -0.0030 0.0002 -0.0105 -0.0018 -0.0071 -0.0024 -0.0008 0.0006 -0.0036 0.0001 -0.0101 -0.0008 0.0043 -0.0019 0.0114 0.0026 -0.0072 0.0037 -0.0054 0.0027 -0.0063 0.0043 0.0090 -0.0062 -0.0049 72. (0.99074) BD ( 1) N 7- C 33 ( 62.21%) 0.7887* N 7 s( 26.31%)p 2.80( 73.56%)d 0.00( 0.11%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.5128 0.0079 -0.0006 0.0002 0.0000 0.0000 0.2465 -0.0009 0.0012 0.0010 0.1400 -0.0010 -0.0021 0.0006 0.8094 -0.0139 -0.0025 -0.0002 0.0023 0.0024 0.0004 0.0237 0.0029 -0.0003 0.0111 0.0025 -0.0001 0.0020 0.0008 0.0003 0.0205 0.0023 0.0002 0.0095 0.0013 0.0040 0.0013 0.0027 0.0008 -0.0002 0.0000 0.0012 0.0002 0.0011 0.0000 -0.0064 -0.0002 0.0021 0.0024 0.0013 0.0009 0.0017 0.0000 0.0005 0.0004 -0.0003 ( 37.79%) 0.6147* C 33 s( 22.59%)p 3.42( 77.23%)d 0.00( 0.11%) f 0.00( 0.05%)g 0.00( 0.03%) 0.0000 0.4752 0.0081 -0.0007 0.0004 0.0001 0.0001 -0.2809 0.0069 0.0006 -0.0011 -0.1677 0.0003 -0.0007 0.0001 -0.8154 0.0178 -0.0028 -0.0015 -0.0017 -0.0047 -0.0008 -0.0152 -0.0042 -0.0007 -0.0101 -0.0011 -0.0004 0.0004 -0.0021 -0.0004 -0.0262 -0.0014 -0.0009 -0.0137 0.0005 -0.0106 -0.0033 -0.0062 -0.0017 0.0033 0.0002 0.0021 -0.0005 -0.0033 -0.0007 -0.0091 -0.0020 0.0073 0.0124 0.0070 0.0014 0.0041 0.0008 0.0041 -0.0003 0.0010 73. (0.99044) BD ( 1) N 9- C 13 ( 61.62%) 0.7850* N 9 s( 26.15%)p 2.82( 73.70%)d 0.01( 0.13%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.5113 0.0078 -0.0008 0.0003 0.0001 0.0000 0.5983 -0.0092 0.0003 0.0004 -0.6016 0.0131 0.0021 0.0003 0.1299 0.0038 -0.0013 0.0010 -0.0256 -0.0035 -0.0003 0.0121 0.0029 0.0001 -0.0142 -0.0016 0.0003 0.0053 -0.0001 -0.0001 -0.0164 0.0005 0.0004 -0.0039 -0.0006 -0.0084 -0.0009 0.0030 0.0008 -0.0008 -0.0002 0.0029 -0.0006 -0.0076 -0.0009 -0.0033 -0.0009 0.0005 -0.0013 0.0006 -0.0001 0.0016 -0.0005 -0.0008 -0.0033 0.0002 ( 38.38%) 0.6195* C 13 s( 22.96%)p 3.35( 76.86%)d 0.00( 0.10%) f 0.00( 0.05%)g 0.00( 0.03%) 0.0000 0.4790 0.0107 -0.0012 0.0005 0.0003 0.0001 -0.6099 0.0159 -0.0009 -0.0017 0.6083 -0.0129 0.0024 0.0009 -0.1619 0.0017 0.0001 -0.0003 0.0258 0.0051 0.0015 -0.0052 -0.0040 -0.0009 0.0078 0.0016 0.0003 0.0012 -0.0018 -0.0001 0.0148 -0.0013 0.0000 0.0017 0.0019 0.0008 -0.0008 -0.0158 -0.0017 0.0035 0.0008 0.0037 0.0025 0.0083 -0.0002 0.0103 0.0020 0.0049 -0.0039 0.0043 0.0032 0.0071 -0.0046 -0.0035 -0.0120 -0.0010 74. (0.98949) BD ( 1) N 9- C 20 ( 63.94%) 0.7996* N 9 s( 27.60%)p 2.62( 72.28%)d 0.00( 0.10%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.5252 0.0135 0.0003 -0.0002 -0.0001 0.0000 -0.6928 0.0195 0.0010 0.0018 -0.1414 0.0040 0.0007 0.0004 0.4716 0.0000 0.0042 0.0002 0.0011 0.0015 0.0005 -0.0291 -0.0034 0.0001 -0.0062 -0.0004 0.0001 0.0039 0.0036 0.0008 0.0090 0.0023 0.0002 -0.0107 -0.0009 -0.0025 -0.0006 -0.0003 0.0000 0.0038 0.0011 0.0014 0.0004 -0.0060 -0.0006 -0.0043 -0.0004 -0.0020 0.0002 -0.0001 0.0013 0.0005 -0.0021 -0.0014 0.0016 0.0015 ( 36.06%) 0.6005* C 20 s( 22.74%)p 3.39( 77.05%)d 0.01( 0.14%) f 0.00( 0.04%)g 0.00( 0.03%) 0.0000 0.4767 0.0117 -0.0021 0.0005 0.0006 0.0001 0.6847 -0.0207 0.0040 0.0010 0.1355 -0.0005 0.0006 0.0004 -0.5314 0.0211 0.0006 -0.0001 0.0089 0.0002 -0.0002 -0.0274 -0.0096 0.0012 -0.0041 -0.0032 0.0004 0.0196 0.0035 -0.0006 -0.0019 0.0046 -0.0006 0.0121 0.0007 0.0057 0.0017 0.0041 0.0009 -0.0075 0.0003 0.0003 0.0007 0.0082 0.0007 0.0090 0.0010 -0.0092 0.0038 -0.0008 0.0071 0.0027 -0.0087 -0.0053 0.0046 0.0063 75. (0.98920) BD ( 1) N 9- C 30 ( 62.18%) 0.7885* N 9 s( 27.12%)p 2.68( 72.73%)d 0.00( 0.13%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 0.5208 0.0059 -0.0003 0.0002 0.0002 0.0000 0.3166 -0.0002 0.0008 0.0004 0.7825 -0.0159 -0.0017 -0.0001 0.1204 0.0042 -0.0023 0.0010 0.0227 0.0021 0.0000 0.0051 0.0022 0.0003 0.0181 0.0025 -0.0002 -0.0123 -0.0031 -0.0006 -0.0150 0.0002 0.0004 -0.0037 -0.0006 -0.0071 -0.0006 -0.0059 -0.0011 0.0016 -0.0005 -0.0030 0.0003 -0.0065 -0.0012 -0.0055 -0.0006 0.0004 -0.0010 -0.0010 0.0009 -0.0015 -0.0009 0.0000 0.0004 -0.0032 ( 37.82%) 0.6150* C 30 s( 22.79%)p 3.38( 77.02%)d 0.00( 0.11%) f 0.00( 0.05%)g 0.00( 0.03%) 0.0000 0.4773 0.0093 -0.0019 0.0002 0.0006 0.0000 -0.2993 0.0133 0.0012 -0.0006 -0.8116 0.0209 -0.0022 -0.0019 -0.1464 0.0039 -0.0001 -0.0003 -0.0157 0.0078 -0.0011 -0.0022 0.0048 0.0001 0.0081 -0.0047 -0.0012 -0.0218 0.0031 0.0010 0.0142 -0.0038 0.0002 0.0046 0.0024 0.0122 0.0021 0.0074 -0.0001 0.0000 0.0006 -0.0011 -0.0019 0.0115 0.0006 0.0086 0.0022 0.0051 -0.0024 -0.0057 0.0036 -0.0071 -0.0037 -0.0021 0.0033 -0.0124 76. (0.98840) BD ( 1) C 10- H 11 ( 62.22%) 0.7888* C 10 s( 24.95%)p 3.00( 74.92%)d 0.00( 0.08%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4995 -0.0081 -0.0011 -0.0003 -0.0001 0.0000 -0.7023 -0.0158 -0.0005 0.0006 -0.5051 0.0018 0.0013 0.0010 0.0250 -0.0045 -0.0022 0.0005 -0.0201 -0.0010 -0.0003 -0.0005 0.0012 -0.0003 -0.0017 -0.0022 -0.0003 0.0111 0.0065 -0.0006 0.0142 0.0008 -0.0004 -0.0036 -0.0001 -0.0054 0.0016 0.0117 0.0015 -0.0016 -0.0002 -0.0031 -0.0004 0.0006 -0.0010 -0.0066 -0.0022 0.0046 0.0016 0.0018 0.0003 -0.0072 0.0005 -0.0005 -0.0082 0.0074 ( 37.78%) 0.6147* H 11 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0044 0.0000 0.0002 -0.0170 0.0070 -0.0004 -0.0124 0.0047 -0.0006 0.0015 -0.0006 0.0003 0.0081 0.0025 -0.0014 -0.0003 -0.0001 -0.0002 0.0001 0.0006 -0.0024 -0.0017 0.0008 -0.0045 -0.0040 -0.0003 -0.0006 -0.0027 0.0071 77. (0.98934) BD ( 1) C 10- H 12 ( 60.07%) 0.7751* C 10 s( 24.05%)p 3.15( 75.83%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4904 -0.0086 0.0013 -0.0003 -0.0002 0.0000 0.7100 0.0163 0.0004 0.0000 -0.4990 0.0036 0.0018 0.0003 0.0695 -0.0042 -0.0009 0.0009 0.0192 0.0001 -0.0001 0.0049 0.0013 0.0005 0.0011 -0.0022 -0.0001 0.0111 0.0068 -0.0002 0.0129 -0.0013 -0.0005 -0.0029 -0.0003 0.0052 -0.0015 0.0107 0.0014 -0.0016 0.0001 0.0010 -0.0001 0.0007 0.0011 -0.0072 -0.0018 0.0041 -0.0025 0.0027 0.0002 0.0066 -0.0016 -0.0020 -0.0073 -0.0076 ( 39.93%) 0.6319* H 12 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9995 -0.0041 0.0000 0.0000 0.0228 -0.0010 0.0013 -0.0129 0.0062 -0.0014 0.0030 -0.0016 0.0003 -0.0070 -0.0021 0.0012 0.0004 -0.0009 -0.0004 0.0016 0.0007 -0.0037 -0.0013 0.0015 0.0040 -0.0037 -0.0004 0.0018 0.0023 0.0067 78. (0.99355) BD ( 1) C 10- C 13 ( 49.86%) 0.7061* C 10 s( 28.43%)p 2.51( 71.45%)d 0.00( 0.07%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 0.5330 0.0152 0.0010 0.0004 0.0000 0.0000 -0.0183 -0.0018 0.0016 0.0005 0.5828 0.0101 -0.0005 0.0003 0.6116 -0.0167 -0.0026 0.0013 0.0014 0.0015 0.0001 -0.0013 -0.0006 0.0000 -0.0231 -0.0038 0.0013 -0.0112 -0.0071 -0.0005 -0.0010 0.0036 0.0010 -0.0041 -0.0023 -0.0002 0.0003 0.0122 0.0002 0.0008 0.0004 -0.0019 -0.0003 0.0003 -0.0001 -0.0125 -0.0016 -0.0045 0.0000 0.0047 -0.0068 -0.0012 0.0009 -0.0065 0.0033 0.0000 ( 50.14%) 0.7081* C 13 s( 28.71%)p 2.48( 71.18%)d 0.00( 0.06%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 0.5356 0.0143 0.0009 0.0003 0.0003 0.0000 0.0206 -0.0070 0.0010 -0.0008 -0.5669 0.0160 0.0025 -0.0008 -0.6242 -0.0081 0.0016 -0.0007 -0.0028 0.0010 -0.0006 0.0033 0.0005 -0.0002 -0.0189 0.0056 0.0012 0.0074 -0.0004 -0.0009 -0.0105 0.0079 -0.0003 0.0023 -0.0004 -0.0030 -0.0006 -0.0119 -0.0018 0.0008 -0.0011 0.0065 -0.0005 0.0048 0.0018 0.0105 0.0010 -0.0049 0.0011 0.0041 -0.0079 -0.0006 0.0013 -0.0046 0.0032 0.0006 79. (0.99094) BD ( 1) C 13- H 14 ( 59.84%) 0.7736* C 13 s( 24.06%)p 3.15( 75.83%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4904 -0.0110 -0.0010 -0.0004 -0.0002 0.0000 0.7670 0.0026 -0.0008 -0.0003 0.4043 0.0093 0.0016 -0.0013 0.0791 -0.0139 -0.0033 -0.0002 -0.0195 0.0057 0.0001 -0.0005 -0.0069 0.0005 -0.0002 -0.0025 -0.0003 -0.0120 0.0003 0.0008 0.0104 -0.0023 0.0004 0.0044 0.0008 0.0012 -0.0008 -0.0107 -0.0016 0.0022 0.0000 0.0054 -0.0002 0.0022 -0.0002 0.0024 0.0025 0.0051 -0.0015 -0.0020 -0.0026 -0.0070 0.0007 0.0038 -0.0012 0.0085 ( 40.16%) 0.6337* H 14 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0026 -0.0004 0.0000 0.0207 -0.0051 0.0021 0.0083 -0.0004 0.0001 0.0034 -0.0030 0.0010 0.0053 0.0023 0.0017 0.0003 0.0017 0.0001 0.0048 0.0017 -0.0048 -0.0015 0.0016 0.0041 0.0028 -0.0014 -0.0020 -0.0017 -0.0067 80. (0.98927) BD ( 1) C 13- H 15 ( 61.11%) 0.7817* C 13 s( 24.19%)p 3.13( 75.71%)d 0.00( 0.06%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4917 -0.0083 0.0010 -0.0004 -0.0001 -0.0001 -0.1931 -0.0104 -0.0030 0.0004 -0.3785 -0.0060 -0.0013 -0.0008 0.7591 0.0112 -0.0014 -0.0007 -0.0061 0.0029 0.0003 0.0065 -0.0025 0.0007 0.0166 -0.0020 0.0001 0.0030 -0.0029 -0.0005 -0.0141 -0.0004 0.0004 0.0019 0.0000 -0.0020 -0.0010 -0.0072 -0.0017 0.0045 0.0005 0.0020 0.0021 0.0032 0.0009 0.0113 0.0002 -0.0008 -0.0040 -0.0105 -0.0032 0.0059 0.0030 0.0024 0.0015 -0.0011 ( 38.89%) 0.6236* H 15 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0029 -0.0001 0.0000 -0.0037 -0.0009 0.0007 -0.0136 0.0013 -0.0009 0.0221 -0.0046 0.0020 0.0014 0.0004 -0.0020 -0.0008 -0.0056 -0.0018 -0.0016 -0.0003 0.0063 0.0016 -0.0033 0.0028 0.0072 0.0021 -0.0026 -0.0009 -0.0009 81. (0.99379) BD ( 1) C 16- H 17 ( 61.25%) 0.7826* C 16 s( 25.80%)p 2.87( 74.07%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.5079 0.0001 0.0001 -0.0002 -0.0002 0.0000 -0.5432 -0.0010 0.0001 0.0001 0.4710 -0.0074 -0.0009 0.0000 0.4726 0.0157 0.0030 -0.0002 -0.0135 -0.0026 0.0001 -0.0197 0.0041 0.0005 0.0162 -0.0011 0.0008 0.0043 0.0009 -0.0004 0.0034 -0.0041 -0.0005 -0.0037 -0.0007 -0.0092 -0.0007 -0.0044 0.0011 -0.0066 0.0008 -0.0048 -0.0014 -0.0012 -0.0008 0.0075 0.0007 -0.0051 0.0017 -0.0051 0.0022 -0.0056 0.0061 0.0070 -0.0058 -0.0027 ( 38.75%) 0.6225* H 17 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0021 0.0001 0.0001 -0.0083 0.0074 -0.0004 0.0117 -0.0042 0.0011 0.0171 0.0012 0.0011 -0.0057 -0.0016 -0.0033 -0.0014 0.0034 0.0016 -0.0010 0.0002 0.0003 -0.0003 0.0040 0.0017 -0.0009 -0.0003 0.0068 -0.0024 -0.0040 82. (0.99375) BD ( 1) C 16- H 18 ( 61.60%) 0.7849* C 16 s( 25.95%)p 2.85( 73.92%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.5094 -0.0036 -0.0004 -0.0002 -0.0001 0.0000 -0.3399 -0.0002 0.0009 -0.0001 -0.1672 -0.0161 -0.0039 -0.0003 -0.7716 -0.0054 -0.0002 0.0000 0.0056 -0.0017 -0.0004 0.0155 0.0005 -0.0003 0.0144 -0.0038 -0.0006 0.0026 0.0016 0.0009 0.0188 -0.0010 0.0006 -0.0043 -0.0004 -0.0048 -0.0008 -0.0014 -0.0019 -0.0035 -0.0003 -0.0070 -0.0015 -0.0001 -0.0002 0.0113 -0.0006 0.0030 0.0112 0.0038 0.0050 0.0072 0.0003 0.0001 0.0001 -0.0013 ( 38.40%) 0.6196* H 18 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0018 0.0002 0.0001 -0.0059 0.0057 -0.0005 -0.0065 -0.0004 0.0000 -0.0205 0.0055 -0.0010 -0.0005 0.0003 0.0045 0.0017 0.0009 0.0007 0.0005 0.0005 0.0062 0.0022 0.0046 0.0070 0.0029 0.0025 0.0025 0.0003 -0.0002 83. (0.99545) BD ( 1) C 16- H 19 ( 59.43%) 0.7709* C 16 s( 25.34%)p 2.94( 74.53%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.5034 -0.0011 0.0011 -0.0001 -0.0001 0.0000 0.7524 0.0116 -0.0029 -0.0006 0.4134 -0.0110 -0.0050 0.0001 -0.0885 0.0095 0.0009 -0.0004 0.0186 0.0026 0.0008 -0.0022 -0.0030 -0.0004 -0.0001 -0.0013 0.0007 0.0171 -0.0048 0.0000 -0.0145 0.0014 0.0003 -0.0085 -0.0001 -0.0059 -0.0008 -0.0017 -0.0001 -0.0040 -0.0007 -0.0077 0.0006 0.0001 0.0012 0.0044 0.0015 0.0057 0.0018 0.0008 -0.0041 -0.0059 0.0013 -0.0056 -0.0046 0.0077 ( 40.57%) 0.6369* H 19 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0034 0.0000 0.0000 0.0219 -0.0002 0.0012 0.0112 -0.0044 0.0019 -0.0008 0.0029 -0.0007 0.0052 0.0018 -0.0009 -0.0004 -0.0015 -0.0002 0.0024 0.0010 -0.0031 -0.0010 -0.0011 0.0042 0.0025 0.0012 0.0022 0.0006 -0.0067 84. (0.99443) BD ( 1) C 20- H 21 ( 61.15%) 0.7820* C 20 s( 25.53%)p 2.91( 74.33%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.5053 -0.0013 0.0003 -0.0001 -0.0002 0.0000 -0.2366 0.0122 0.0032 0.0000 -0.8265 -0.0085 -0.0018 0.0002 -0.0636 -0.0065 0.0001 0.0002 0.0072 0.0039 0.0004 0.0020 0.0012 0.0005 0.0060 -0.0008 -0.0011 -0.0243 0.0040 -0.0003 -0.0137 0.0001 -0.0001 0.0094 0.0008 0.0081 -0.0002 0.0024 0.0007 -0.0046 0.0007 0.0036 -0.0011 0.0025 0.0006 0.0061 0.0015 0.0053 -0.0009 -0.0039 0.0052 -0.0059 0.0010 -0.0008 0.0046 -0.0095 ( 38.85%) 0.6233* H 21 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0017 -0.0003 0.0000 -0.0003 0.0072 -0.0005 -0.0232 0.0042 -0.0015 0.0014 0.0020 0.0004 0.0029 0.0013 -0.0009 0.0002 -0.0004 0.0001 -0.0044 -0.0020 -0.0049 -0.0013 -0.0013 -0.0021 -0.0052 -0.0005 0.0005 -0.0059 -0.0045 85. (0.99327) BD ( 1) C 20- H 22 ( 62.06%) 0.7878* C 20 s( 26.36%)p 2.79( 73.51%)d 0.00( 0.08%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.5135 -0.0015 0.0002 -0.0001 -0.0001 0.0000 -0.6422 0.0026 0.0025 0.0003 0.5162 0.0123 0.0026 0.0002 -0.2363 -0.0123 -0.0002 -0.0002 -0.0212 0.0003 0.0001 0.0130 -0.0006 -0.0001 -0.0104 0.0025 0.0010 -0.0005 0.0034 0.0000 -0.0098 -0.0001 -0.0007 0.0080 0.0011 0.0081 -0.0004 0.0072 -0.0004 -0.0024 -0.0004 -0.0010 0.0015 0.0057 0.0013 0.0046 0.0005 0.0014 -0.0070 0.0043 -0.0035 0.0027 -0.0026 -0.0054 -0.0090 -0.0041 ( 37.94%) 0.6160* H 22 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.00%) f 0.00( 0.01%) 0.9997 -0.0025 -0.0007 0.0001 -0.0154 0.0076 -0.0014 0.0138 -0.0026 0.0001 -0.0055 0.0027 -0.0003 -0.0048 -0.0022 0.0013 0.0009 -0.0012 -0.0005 0.0013 0.0004 -0.0036 -0.0011 -0.0035 -0.0033 0.0017 0.0015 -0.0038 -0.0026 -0.0062 86. (0.99578) BD ( 1) C 20- H 23 ( 59.35%) 0.7704* C 20 s( 25.26%)p 2.95( 74.61%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.5026 -0.0043 0.0007 -0.0002 0.0000 0.0000 0.2448 0.0190 0.0012 -0.0005 0.1750 0.0024 0.0004 -0.0003 0.8094 -0.0026 -0.0047 0.0005 0.0044 -0.0015 -0.0008 0.0179 -0.0046 0.0004 0.0096 -0.0008 0.0001 0.0021 -0.0022 -0.0008 0.0207 0.0022 0.0007 0.0041 0.0001 0.0049 0.0020 0.0022 0.0008 -0.0033 0.0000 0.0009 0.0006 0.0080 -0.0003 0.0084 0.0000 0.0076 0.0084 0.0064 0.0001 0.0043 0.0017 0.0035 -0.0002 0.0011 ( 40.65%) 0.6376* H 23 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.00%) f 0.00( 0.01%) 0.9996 -0.0038 0.0000 0.0000 0.0089 0.0035 -0.0006 0.0040 -0.0003 0.0000 0.0231 -0.0039 0.0025 0.0002 0.0001 0.0021 0.0010 0.0020 0.0008 0.0007 0.0000 0.0054 0.0020 -0.0065 -0.0046 -0.0036 0.0000 -0.0014 -0.0003 -0.0007 87. (0.98850) BD ( 1) C 24- H 25 ( 61.93%) 0.7870* C 24 s( 24.75%)p 3.04( 75.12%)d 0.00( 0.08%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4974 -0.0103 -0.0016 -0.0003 -0.0001 0.0000 -0.2767 -0.0135 -0.0036 0.0001 -0.0409 -0.0037 -0.0001 -0.0008 -0.8202 -0.0068 0.0010 0.0009 -0.0027 -0.0007 0.0006 0.0177 -0.0056 -0.0008 0.0033 -0.0025 -0.0002 0.0020 -0.0005 0.0000 -0.0201 0.0012 0.0003 -0.0052 -0.0009 -0.0040 -0.0027 0.0015 -0.0003 -0.0008 -0.0014 -0.0029 -0.0013 -0.0012 -0.0002 0.0132 0.0004 0.0078 0.0106 0.0024 0.0038 0.0025 0.0010 -0.0025 0.0002 -0.0009 ( 38.07%) 0.6170* H 25 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0035 0.0003 0.0002 -0.0061 0.0029 0.0004 -0.0025 0.0002 -0.0002 -0.0201 0.0089 -0.0006 -0.0015 0.0002 0.0031 0.0014 0.0002 0.0002 -0.0010 0.0001 0.0085 0.0029 0.0073 0.0063 0.0009 0.0014 0.0007 0.0001 -0.0003 88. (0.98843) BD ( 1) C 24- H 26 ( 60.23%) 0.7761* C 24 s( 24.00%)p 3.16( 75.88%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4899 -0.0062 0.0017 -0.0004 -0.0003 0.0000 0.7385 0.0077 -0.0026 -0.0002 0.4610 0.0076 -0.0013 -0.0010 0.0250 0.0126 0.0007 -0.0001 -0.0185 0.0019 0.0002 0.0054 -0.0064 0.0000 0.0009 -0.0024 -0.0004 0.0118 -0.0008 0.0004 0.0129 0.0027 0.0002 -0.0098 -0.0016 -0.0069 -0.0008 0.0000 -0.0002 -0.0039 0.0006 -0.0064 0.0006 -0.0018 -0.0004 0.0041 0.0022 0.0053 -0.0021 -0.0019 -0.0045 -0.0060 -0.0007 -0.0016 -0.0053 0.0081 ( 39.77%) 0.6307* H 26 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9995 -0.0042 0.0001 0.0000 0.0232 -0.0040 0.0016 0.0124 -0.0024 0.0010 0.0030 0.0039 -0.0004 0.0062 0.0019 -0.0004 0.0000 -0.0001 0.0000 0.0031 0.0012 -0.0042 -0.0012 0.0003 0.0049 0.0027 0.0002 0.0004 0.0004 -0.0073 89. (0.99387) BD ( 1) C 24- C 27 ( 49.74%) 0.7052* C 24 s( 28.67%)p 2.48( 71.20%)d 0.00( 0.07%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 0.5352 0.0161 0.0011 0.0003 0.0000 0.0000 0.1148 -0.0172 -0.0009 0.0007 -0.7702 0.0073 0.0020 -0.0012 0.3243 0.0085 0.0008 0.0006 -0.0003 -0.0042 -0.0009 0.0036 0.0030 0.0001 -0.0174 0.0061 -0.0007 -0.0181 0.0028 -0.0010 0.0056 -0.0002 -0.0007 -0.0096 -0.0012 -0.0101 -0.0010 -0.0011 -0.0014 -0.0017 -0.0003 -0.0048 -0.0006 -0.0009 0.0018 0.0107 0.0011 -0.0005 -0.0021 0.0063 -0.0006 0.0019 -0.0029 0.0057 0.0062 0.0039 ( 50.26%) 0.7090* C 27 s( 29.16%)p 2.43( 70.73%)d 0.00( 0.06%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 0.5398 0.0149 0.0006 0.0004 0.0003 0.0000 -0.1438 -0.0164 0.0002 -0.0011 0.7708 -0.0066 -0.0014 0.0013 -0.3034 0.0094 0.0018 -0.0012 0.0098 -0.0069 0.0004 -0.0027 0.0016 -0.0001 0.0095 -0.0011 -0.0011 0.0179 -0.0036 -0.0009 0.0047 -0.0037 -0.0005 0.0048 0.0000 0.0122 0.0019 -0.0012 0.0006 0.0050 -0.0005 0.0068 0.0020 0.0003 0.0012 -0.0095 -0.0003 -0.0011 -0.0023 0.0069 0.0011 0.0013 -0.0038 0.0058 0.0048 0.0028 90. (0.99049) BD ( 1) C 27- H 28 ( 60.10%) 0.7752* C 27 s( 24.22%)p 3.12( 75.67%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4921 -0.0093 -0.0011 -0.0004 -0.0001 0.0000 0.4038 -0.0104 -0.0032 0.0002 0.0335 0.0060 0.0015 0.0007 0.7696 0.0101 0.0018 -0.0011 0.0006 0.0010 -0.0005 -0.0161 -0.0016 0.0004 -0.0044 0.0043 0.0005 -0.0027 -0.0037 0.0006 -0.0184 0.0070 -0.0002 0.0026 0.0022 0.0034 0.0018 -0.0037 0.0008 0.0029 0.0005 0.0063 0.0006 -0.0006 0.0001 -0.0100 -0.0010 0.0009 0.0096 -0.0008 0.0076 0.0034 0.0029 0.0007 0.0005 -0.0017 ( 39.90%) 0.6317* H 28 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0026 -0.0003 0.0000 0.0130 -0.0050 0.0019 0.0012 0.0003 0.0000 0.0186 -0.0033 0.0011 0.0011 0.0001 0.0076 0.0024 0.0000 0.0004 0.0015 0.0007 0.0051 0.0022 -0.0026 -0.0076 -0.0002 -0.0038 -0.0008 -0.0011 0.0005 91. (0.98828) BD ( 1) C 27- H 29 ( 61.11%) 0.7818* C 27 s( 23.99%)p 3.16( 75.91%)d 0.00( 0.06%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4897 -0.0070 0.0011 -0.0004 -0.0002 -0.0001 0.4885 0.0014 -0.0035 0.0000 -0.4678 -0.0091 0.0012 0.0012 -0.5490 -0.0125 -0.0019 0.0000 0.0129 0.0001 -0.0007 0.0144 -0.0024 0.0000 -0.0132 0.0002 -0.0006 -0.0018 -0.0020 0.0003 -0.0049 0.0042 0.0001 0.0055 -0.0002 0.0090 0.0016 0.0028 -0.0015 0.0071 0.0013 0.0022 0.0014 0.0018 -0.0004 -0.0066 -0.0009 -0.0071 -0.0005 -0.0021 0.0007 -0.0077 0.0050 0.0054 -0.0029 -0.0030 ( 38.89%) 0.6236* H 29 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9995 -0.0027 0.0000 0.0000 0.0168 -0.0038 0.0020 -0.0117 0.0021 -0.0007 -0.0171 0.0010 -0.0007 -0.0055 -0.0014 -0.0056 -0.0017 0.0045 0.0016 0.0006 0.0002 0.0004 0.0002 -0.0032 -0.0032 0.0023 0.0005 -0.0064 0.0017 0.0033 92. (0.98822) BD ( 1) C 30- H 31 ( 62.36%) 0.7897* C 30 s( 24.95%)p 3.00( 74.93%)d 0.00( 0.08%) f 0.00( 0.03%)g 0.00( 0.02%) 0.0000 0.4994 -0.0085 -0.0011 -0.0002 -0.0003 0.0000 -0.6701 -0.0122 -0.0009 0.0012 0.5467 0.0037 -0.0018 -0.0004 -0.0346 -0.0103 -0.0009 -0.0004 0.0227 0.0019 -0.0003 -0.0038 -0.0034 -0.0002 -0.0046 -0.0044 0.0006 0.0067 0.0028 -0.0005 0.0116 0.0014 0.0005 0.0059 0.0013 0.0108 0.0014 0.0050 0.0000 0.0014 -0.0006 -0.0060 0.0009 0.0041 0.0006 0.0028 0.0024 0.0056 -0.0019 0.0019 -0.0036 0.0076 0.0000 0.0001 -0.0094 -0.0021 ( 37.64%) 0.6135* H 31 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0046 -0.0001 0.0002 -0.0149 0.0065 -0.0001 0.0146 -0.0044 0.0009 -0.0007 0.0006 0.0002 -0.0065 -0.0027 -0.0024 0.0000 -0.0001 0.0000 0.0000 0.0003 -0.0052 -0.0013 -0.0005 -0.0048 0.0034 -0.0001 -0.0002 -0.0041 -0.0066 93. (0.98930) BD ( 1) C 30- H 32 ( 60.06%) 0.7750* C 30 s( 24.03%)p 3.16( 75.85%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4901 -0.0098 0.0016 -0.0003 -0.0001 0.0000 0.3387 0.0105 0.0003 0.0005 0.0184 -0.0110 -0.0012 0.0005 0.8020 0.0080 -0.0015 -0.0004 0.0000 -0.0016 -0.0001 -0.0182 -0.0042 0.0002 0.0001 -0.0041 0.0006 0.0065 0.0039 0.0004 -0.0172 0.0019 0.0002 0.0036 0.0007 0.0063 0.0022 0.0005 -0.0004 -0.0027 0.0010 -0.0019 -0.0013 0.0075 0.0007 0.0095 0.0001 0.0033 0.0122 0.0012 0.0042 0.0003 0.0025 0.0022 0.0006 0.0013 ( 39.94%) 0.6320* H 32 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9995 -0.0046 -0.0001 0.0000 0.0128 0.0009 0.0004 0.0001 -0.0034 0.0005 0.0228 -0.0055 0.0019 0.0006 0.0001 0.0046 0.0017 0.0008 0.0003 0.0009 0.0003 0.0063 0.0019 -0.0053 -0.0071 -0.0012 -0.0022 -0.0005 -0.0007 -0.0006 94. (0.99366) BD ( 1) C 30- C 33 ( 49.43%) 0.7031* C 30 s( 28.15%)p 2.55( 71.73%)d 0.00( 0.08%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 0.5304 0.0148 0.0009 0.0003 0.0001 0.0000 0.5873 -0.0079 -0.0005 0.0013 0.1988 -0.0163 -0.0020 0.0005 -0.5766 -0.0060 0.0016 -0.0002 -0.0029 0.0012 0.0009 0.0208 0.0057 -0.0012 -0.0066 0.0024 -0.0006 0.0108 0.0010 0.0005 -0.0090 -0.0053 -0.0002 0.0066 -0.0001 0.0122 0.0018 0.0014 0.0004 0.0022 0.0003 -0.0020 0.0014 0.0071 0.0017 0.0083 0.0002 -0.0065 -0.0017 0.0005 0.0058 0.0046 -0.0024 -0.0048 0.0001 0.0039 ( 50.57%) 0.7111* C 33 s( 29.10%)p 2.43( 70.79%)d 0.00( 0.06%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 0.5393 0.0148 0.0009 0.0005 0.0002 0.0000 -0.5863 -0.0038 0.0027 -0.0014 -0.2204 -0.0107 -0.0002 0.0001 0.5613 -0.0158 -0.0017 0.0003 -0.0070 0.0060 0.0001 0.0189 -0.0049 -0.0010 0.0092 -0.0038 -0.0001 -0.0057 0.0024 0.0004 0.0008 -0.0033 0.0011 -0.0074 -0.0024 -0.0108 0.0003 -0.0053 -0.0002 0.0005 -0.0005 -0.0008 -0.0005 -0.0028 -0.0008 -0.0113 -0.0015 -0.0052 -0.0019 -0.0007 0.0048 0.0040 -0.0031 -0.0065 0.0006 0.0037 95. (0.99081) BD ( 1) C 33- H 34 ( 59.93%) 0.7741* C 33 s( 24.10%)p 3.14( 75.79%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4908 -0.0105 -0.0011 -0.0004 -0.0001 0.0000 0.7373 -0.0028 -0.0015 -0.0008 -0.4458 -0.0154 -0.0033 0.0006 0.1234 -0.0046 -0.0012 0.0010 0.0190 -0.0064 0.0003 -0.0041 -0.0021 0.0006 0.0039 -0.0015 -0.0002 -0.0065 -0.0057 0.0002 0.0140 -0.0030 -0.0005 -0.0039 -0.0008 -0.0070 -0.0020 -0.0084 0.0006 0.0008 0.0001 0.0032 -0.0002 -0.0030 -0.0016 -0.0046 -0.0017 0.0029 -0.0053 0.0013 -0.0042 0.0032 0.0007 -0.0034 -0.0061 -0.0079 ( 40.07%) 0.6330* H 34 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0026 -0.0004 0.0000 0.0195 -0.0058 0.0020 -0.0099 0.0002 -0.0001 0.0049 -0.0026 0.0009 -0.0065 -0.0024 0.0022 0.0008 -0.0019 -0.0005 0.0046 0.0011 -0.0032 -0.0016 0.0026 0.0043 -0.0016 -0.0015 0.0021 -0.0005 0.0068 96. (0.98896) BD ( 1) C 33- H 35 ( 61.11%) 0.7817* C 33 s( 24.11%)p 3.14( 75.79%)d 0.00( 0.06%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.4910 -0.0078 0.0008 -0.0004 -0.0001 -0.0001 0.1790 -0.0027 -0.0036 -0.0005 0.8504 0.0151 0.0003 -0.0003 0.0494 -0.0042 -0.0010 0.0010 -0.0067 -0.0025 0.0004 -0.0006 -0.0024 -0.0003 -0.0033 0.0008 0.0005 0.0181 -0.0033 0.0004 0.0136 -0.0016 -0.0004 -0.0059 -0.0004 -0.0105 -0.0008 0.0003 -0.0019 0.0037 0.0004 -0.0014 -0.0001 -0.0022 0.0005 -0.0070 -0.0022 0.0041 -0.0018 -0.0034 0.0048 -0.0045 -0.0010 -0.0004 0.0080 -0.0071 ( 38.89%) 0.6236* H 35 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0024 0.0000 0.0000 0.0056 -0.0027 0.0012 0.0253 -0.0035 0.0017 0.0043 -0.0014 0.0008 0.0040 0.0009 -0.0001 0.0002 0.0016 0.0004 -0.0064 -0.0021 -0.0046 -0.0013 0.0015 0.0018 0.0051 0.0011 -0.0007 0.0045 0.0055 97. (0.99537) BD ( 1) C 36- H 37 ( 59.39%) 0.7707* C 36 s( 25.30%)p 2.95( 74.57%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.5030 -0.0007 0.0013 -0.0001 0.0000 0.0000 0.6633 0.0095 -0.0030 -0.0004 -0.5448 0.0089 0.0042 -0.0002 0.0926 0.0128 0.0017 -0.0004 -0.0229 -0.0006 -0.0002 0.0068 -0.0050 -0.0006 -0.0060 0.0022 -0.0007 0.0081 -0.0039 -0.0001 -0.0130 -0.0010 -0.0004 -0.0050 -0.0009 0.0042 -0.0008 0.0107 0.0002 -0.0005 -0.0004 0.0016 -0.0014 0.0000 0.0002 -0.0068 -0.0013 0.0046 -0.0029 0.0020 0.0019 0.0072 0.0000 -0.0017 -0.0097 -0.0042 ( 40.61%) 0.6372* H 37 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.00%) f 0.00( 0.01%) 0.9996 -0.0035 0.0000 0.0000 0.0200 0.0001 0.0012 -0.0143 0.0047 -0.0018 0.0033 0.0028 -0.0006 -0.0053 -0.0019 0.0008 0.0001 0.0002 -0.0003 0.0006 0.0003 -0.0032 -0.0012 0.0011 0.0035 -0.0039 0.0000 0.0010 0.0037 0.0058 98. (0.99384) BD ( 1) C 36- H 38 ( 61.12%) 0.7818* C 36 s( 25.45%)p 2.92( 74.41%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 0.5045 -0.0023 0.0002 -0.0001 -0.0002 0.0000 0.0405 0.0060 0.0009 -0.0001 0.3844 0.0154 0.0030 -0.0002 -0.7710 0.0018 0.0008 0.0001 0.0021 -0.0011 -0.0001 -0.0039 0.0035 -0.0004 -0.0238 0.0041 -0.0001 -0.0061 0.0029 0.0010 0.0152 0.0024 0.0004 -0.0027 0.0008 0.0008 0.0001 0.0077 0.0022 -0.0032 0.0011 -0.0007 0.0002 -0.0046 0.0001 -0.0117 0.0000 0.0034 -0.0012 -0.0122 -0.0054 0.0012 0.0015 0.0049 0.0018 -0.0009 ( 38.88%) 0.6235* H 38 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9996 -0.0014 0.0001 0.0001 0.0081 0.0048 0.0006 0.0128 -0.0008 0.0008 -0.0184 0.0063 -0.0014 0.0020 0.0001 -0.0007 -0.0002 -0.0037 -0.0018 -0.0010 -0.0002 0.0064 0.0020 0.0047 -0.0006 -0.0076 -0.0024 0.0005 0.0003 0.0011 99. (0.99366) BD ( 1) C 36- H 39 ( 61.82%) 0.7862* C 36 s( 26.33%)p 2.79( 73.54%)d 0.00( 0.09%) f 0.00( 0.03%)g 0.00( 0.02%) 0.0000 0.5131 -0.0015 -0.0006 -0.0003 -0.0001 0.0000 -0.7440 -0.0099 -0.0010 -0.0001 -0.4166 0.0039 0.0014 0.0005 0.0891 0.0145 0.0032 0.0002 0.0185 0.0007 0.0001 -0.0083 0.0048 0.0007 -0.0061 0.0012 -0.0004 0.0151 -0.0018 -0.0005 -0.0128 0.0000 -0.0002 -0.0052 -0.0009 -0.0028 0.0011 0.0120 0.0003 -0.0012 0.0003 -0.0011 0.0014 -0.0029 -0.0012 -0.0074 -0.0012 0.0049 0.0034 0.0017 -0.0010 -0.0076 -0.0008 -0.0019 -0.0046 0.0102 ( 38.18%) 0.6179* H 39 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) f 0.00( 0.01%) 0.9997 -0.0029 0.0002 0.0002 -0.0167 0.0063 -0.0007 -0.0111 0.0020 -0.0007 0.0061 0.0034 0.0003 0.0063 0.0019 -0.0002 -0.0001 0.0003 -0.0003 0.0016 0.0011 -0.0024 -0.0014 0.0013 -0.0045 -0.0035 -0.0004 -0.0011 0.0001 0.0075 ---------------- non-Lewis ---------------------------------------------------- 100. (0.38037) LV ( 1)Mo 1 s( 0.00%)p 1.00( 0.20%)d99.99( 99.65%) f 0.54( 0.11%)g 0.19( 0.04%) 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0003 0.0003 0.0000 0.0000 -0.0435 0.0096 -0.0054 -0.0009 0.0000 0.0003 0.0001 -0.0004 -0.0001 -0.9931 0.0662 -0.0017 0.0037 -0.0267 0.0002 0.0001 -0.0001 -0.0683 -0.0182 0.0078 -0.0044 0.0009 0.0007 -0.0004 0.0003 -0.0037 -0.0018 0.0007 -0.0003 -0.0012 -0.0003 0.0000 -0.0003 -0.0006 0.0001 -0.0183 -0.0063 0.0006 0.0003 0.0001 0.0000 -0.0186 -0.0156 0.0012 -0.0012 -0.0003 0.0000 0.0098 0.0041 -0.0011 -0.0006 -0.0001 0.0006 0.0000 -0.0075 -0.0016 -0.0002 -0.0001 0.0138 0.0019 0.0010 0.0000 0.0069 0.0003 0.0000 0.0000 0.0087 0.0002 101. (0.15659) LV ( 2)Mo 1 s( 98.67%)p 0.00( 0.12%)d 0.01( 0.88%) f 0.00( 0.25%)g 0.00( 0.07%) 0.0000 0.9933 0.0075 -0.0083 0.0048 0.0000 0.0000 0.0000 0.0178 -0.0195 0.0029 0.0032 0.0000 0.0000 -0.0003 -0.0003 0.0001 0.0000 -0.0126 0.0180 0.0020 -0.0021 -0.0001 -0.0011 0.0002 -0.0002 0.0131 0.0259 -0.0024 0.0030 0.0036 0.0017 0.0014 0.0002 -0.0116 -0.0235 -0.0111 0.0053 -0.0830 0.0099 -0.0107 -0.0051 -0.0057 -0.0345 -0.0021 0.0129 0.0122 0.0001 0.0009 0.0022 0.0002 -0.0074 -0.0025 0.0003 -0.0011 -0.0008 -0.0002 0.0189 0.0229 -0.0009 0.0014 0.0003 0.0001 0.0098 0.0079 0.0067 -0.0003 -0.0007 -0.0007 0.0006 0.0008 -0.0006 -0.0001 0.0117 0.0015 0.0000 0.0000 -0.0196 -0.0014 -0.0001 -0.0001 102. (0.17509) BD*( 1)Mo 1- O 8 ( 72.71%) 0.8527*Mo 1 s( 0.02%)p 1.96( 0.04%)d99.99( 99.69%) f 9.63( 0.21%)g 1.39( 0.03%) 0.0000 -0.0135 0.0003 0.0047 -0.0036 -0.0006 -0.0001 0.0000 -0.0017 0.0034 0.0008 0.0004 0.0000 0.0138 -0.0054 -0.0037 -0.0011 0.0000 -0.0111 -0.0064 0.0036 0.0011 -0.0528 0.0177 -0.0014 -0.0003 -0.3577 -0.0242 0.0067 -0.0011 0.9066 0.0575 -0.0137 0.0002 0.0294 0.0012 -0.0009 -0.0001 -0.1970 -0.0127 0.0015 0.0027 -0.0049 0.0104 0.0012 -0.0126 0.0095 0.0010 0.0262 -0.0303 -0.0027 -0.0030 -0.0057 -0.0002 -0.0064 0.0031 0.0009 0.0024 0.0020 0.0000 0.0022 0.0013 0.0001 -0.0046 -0.0024 0.0034 -0.0029 -0.0122 0.0089 -0.0020 0.0011 -0.0039 -0.0014 0.0007 -0.0006 0.0002 -0.0013 -0.0021 0.0000 -0.0001 0.0001 ( 27.29%) -0.5224* O 8 s( 1.25%)p78.50( 98.29%)d 0.34( 0.43%) f 0.03( 0.03%)g 0.00( 0.00%) 0.0000 -0.1116 -0.0084 0.0006 -0.0001 0.0000 0.0000 0.4028 0.0052 0.0011 0.0002 -0.8966 -0.0138 -0.0039 -0.0001 -0.1286 0.0003 0.0008 -0.0006 -0.0026 0.0016 -0.0002 0.0267 0.0002 -0.0001 -0.0588 -0.0003 0.0001 -0.0013 -0.0006 0.0001 -0.0094 -0.0002 0.0001 -0.0023 -0.0001 0.0078 0.0000 -0.0163 -0.0001 -0.0017 -0.0001 0.0017 0.0001 0.0005 0.0000 -0.0002 0.0000 -0.0003 0.0009 -0.0018 -0.0003 0.0003 0.0001 0.0000 0.0000 0.0000 103. (0.15058) BD*( 2)Mo 1- O 8 ( 74.11%) 0.8609*Mo 1 s( 0.13%)p 0.83( 0.11%)d99.99( 99.47%) f 1.88( 0.25%)g 0.23( 0.03%) 0.0000 -0.0340 -0.0013 0.0111 -0.0078 -0.0019 -0.0002 0.0000 -0.0017 0.0066 0.0024 0.0004 0.0000 -0.0072 0.0031 0.0012 0.0005 0.0000 -0.0266 -0.0149 0.0083 0.0022 0.0494 -0.0064 0.0003 0.0005 -0.7113 -0.0466 0.0134 -0.0025 -0.4018 -0.0226 0.0058 -0.0005 -0.0130 0.0019 -0.0012 0.0002 -0.5661 -0.0343 0.0051 0.0071 -0.0155 0.0294 0.0028 -0.0249 0.0180 0.0017 -0.0116 0.0121 0.0011 -0.0070 -0.0075 -0.0003 0.0036 -0.0033 -0.0003 0.0058 0.0039 -0.0002 -0.0014 -0.0003 -0.0002 -0.0084 -0.0076 0.0068 -0.0053 0.0070 -0.0035 -0.0018 0.0011 0.0011 0.0012 0.0028 -0.0010 0.0007 0.0004 -0.0052 0.0002 0.0000 0.0001 ( 25.89%) -0.5088* O 8 s( 7.03%)p13.16( 92.53%)d 0.06( 0.41%) f 0.00( 0.03%)g 0.00( 0.00%) 0.0000 -0.2644 -0.0202 0.0011 -0.0002 0.0000 0.0000 0.8208 0.0092 0.0026 0.0001 0.4370 0.0063 0.0018 0.0000 -0.2459 0.0028 0.0021 -0.0014 -0.0004 -0.0009 0.0001 0.0543 0.0003 -0.0001 0.0291 0.0001 0.0000 0.0007 -0.0011 0.0001 -0.0161 -0.0001 0.0000 -0.0027 -0.0001 0.0155 0.0001 0.0082 0.0000 -0.0015 -0.0001 -0.0017 -0.0001 0.0004 0.0000 0.0001 0.0000 -0.0004 0.0018 0.0009 -0.0004 -0.0003 0.0001 0.0000 0.0000 0.0000 104. (0.11715) BD*( 3)Mo 1- O 8 ( 74.89%) 0.8654*Mo 1 s( 0.60%)p 0.23( 0.14%)d99.99( 98.89%) f 0.55( 0.33%)g 0.08( 0.05%) 0.0000 -0.0716 -0.0181 0.0202 -0.0117 0.0027 -0.0001 0.0000 0.0237 -0.0008 -0.0034 -0.0020 0.0000 0.0009 -0.0001 0.0003 -0.0001 0.0000 -0.0115 -0.0253 0.0053 0.0008 -0.0171 0.0012 -0.0012 0.0003 0.5962 0.0502 -0.0081 -0.0019 0.0598 0.0053 -0.0017 -0.0002 0.0498 0.0140 -0.0001 0.0019 -0.7887 -0.0410 0.0216 0.0087 0.0023 0.0450 0.0033 0.0042 -0.0306 -0.0019 -0.0004 -0.0045 -0.0004 0.0101 0.0081 -0.0003 -0.0007 0.0016 0.0000 0.0095 0.0025 -0.0001 -0.0003 -0.0004 0.0002 -0.0145 -0.0088 -0.0015 0.0078 0.0007 0.0011 0.0005 -0.0006 -0.0001 -0.0005 -0.0027 0.0009 0.0002 0.0001 -0.0096 0.0003 0.0001 -0.0001 ( 25.11%) -0.5011* O 8 s( 22.78%)p 3.37( 76.85%)d 0.01( 0.34%) f 0.00( 0.03%)g 0.00( 0.00%) 0.0000 -0.4769 -0.0185 0.0003 -0.0001 -0.0003 0.0000 -0.3876 -0.0088 -0.0049 0.0009 -0.0021 0.0002 -0.0003 0.0001 -0.7862 0.0003 0.0005 -0.0016 0.0005 0.0001 0.0000 -0.0256 0.0008 -0.0001 0.0008 0.0001 0.0000 -0.0009 0.0009 0.0000 -0.0525 -0.0023 0.0005 -0.0163 -0.0003 -0.0054 0.0001 0.0006 0.0000 0.0008 0.0000 0.0003 0.0000 0.0002 -0.0001 0.0002 0.0000 -0.0021 -0.0003 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 105. (0.06684) BD*( 1) S 2- S 4 ( 52.43%) 0.7241* S 2 s( 10.81%)p 8.16( 88.28%)d 0.07( 0.77%) f 0.01( 0.13%)g 0.00( 0.01%) 0.0000 0.0000 -0.3229 -0.0622 0.0027 -0.0009 0.0000 0.0000 0.0000 0.0000 0.8758 0.0538 -0.0044 0.0025 0.0000 0.0000 -0.2435 0.0313 0.0015 -0.0014 0.0000 0.0000 -0.2283 -0.0196 0.0017 -0.0006 0.0000 0.0365 -0.0113 -0.0001 0.0000 0.0313 0.0058 0.0002 0.0000 -0.0105 0.0002 0.0005 -0.0002 -0.0578 -0.0216 0.0000 -0.0001 0.0365 0.0010 0.0010 -0.0003 0.0139 0.0008 -0.0178 -0.0013 0.0027 0.0002 -0.0162 -0.0009 0.0000 0.0012 0.0218 0.0025 -0.0029 -0.0031 -0.0014 -0.0037 0.0010 0.0025 -0.0012 0.0041 -0.0019 -0.0058 0.0036 ( 47.57%) -0.6897* S 4 s( 12.56%)p 6.85( 86.09%)d 0.10( 1.23%) f 0.01( 0.10%)g 0.00( 0.01%) 0.0000 0.0000 -0.3535 -0.0255 0.0034 -0.0005 -0.0002 0.0000 0.0000 0.0000 -0.8771 0.0355 0.0027 0.0018 -0.0001 0.0000 0.0506 -0.0255 0.0057 0.0000 0.0001 0.0000 0.2953 0.0048 -0.0024 -0.0009 0.0000 -0.0049 0.0031 -0.0002 0.0001 0.0565 -0.0022 -0.0019 0.0002 -0.0012 -0.0051 0.0002 0.0001 -0.0868 0.0012 0.0017 -0.0001 0.0385 -0.0023 -0.0001 0.0001 -0.0116 0.0007 0.0142 -0.0007 -0.0046 0.0008 0.0145 0.0004 0.0025 -0.0004 -0.0192 0.0000 0.0087 -0.0009 -0.0015 -0.0056 0.0010 0.0029 -0.0010 0.0037 -0.0016 -0.0064 0.0033 106. (0.06766) BD*( 1) S 3- S 5 ( 52.57%) 0.7250* S 3 s( 10.83%)p 8.15( 88.26%)d 0.07( 0.78%) f 0.01( 0.13%)g 0.00( 0.01%) 0.0000 0.0000 -0.3229 -0.0633 0.0028 -0.0009 -0.0001 0.0000 0.0000 0.0000 0.8819 0.0550 -0.0045 0.0025 0.0000 0.0000 0.2528 -0.0302 -0.0013 0.0013 0.0000 0.0000 -0.1915 -0.0193 0.0014 -0.0004 0.0000 -0.0380 0.0116 0.0002 -0.0001 0.0264 0.0055 0.0001 0.0000 0.0092 0.0010 -0.0007 0.0002 -0.0583 -0.0218 -0.0002 -0.0001 0.0391 0.0010 0.0010 -0.0003 0.0119 0.0008 -0.0190 -0.0016 -0.0028 -0.0002 -0.0150 -0.0005 0.0007 -0.0011 0.0224 0.0025 0.0032 0.0032 -0.0019 -0.0033 -0.0010 0.0029 0.0013 0.0035 0.0018 -0.0057 -0.0036 ( 47.43%) -0.6887* S 5 s( 12.60%)p 6.83( 86.06%)d 0.10( 1.23%) f 0.01( 0.10%)g 0.00( 0.01%) 0.0000 0.0000 -0.3540 -0.0249 0.0036 -0.0005 -0.0002 0.0000 0.0000 0.0000 -0.8860 0.0349 0.0029 0.0018 -0.0001 0.0000 -0.0466 0.0255 -0.0057 0.0000 -0.0001 0.0000 0.2675 0.0065 -0.0025 -0.0007 0.0000 0.0057 -0.0030 0.0001 0.0000 0.0517 -0.0023 -0.0016 0.0001 0.0012 0.0052 -0.0003 -0.0001 -0.0883 0.0013 0.0017 -0.0001 0.0415 -0.0026 -0.0002 0.0001 -0.0105 0.0007 0.0160 -0.0008 0.0043 -0.0007 0.0129 0.0005 -0.0032 0.0005 -0.0197 0.0000 -0.0083 0.0008 -0.0020 -0.0052 -0.0010 0.0035 0.0011 0.0031 0.0015 -0.0066 -0.0033 107. (0.04642) BD*( 1) S 4- S 40 ( 50.24%) 0.7088* S 4 s( 11.36%)p 7.68( 87.32%)d 0.11( 1.22%) f 0.01( 0.09%)g 0.00( 0.01%) 0.0000 0.0000 -0.3347 -0.0399 -0.0030 -0.0001 0.0001 0.0000 0.0000 0.0000 0.2614 -0.0412 0.0050 0.0003 0.0001 0.0000 -0.7247 0.0351 -0.0003 -0.0015 0.0001 0.0000 0.5258 -0.0153 -0.0001 0.0009 -0.0001 0.0313 0.0055 0.0004 -0.0001 -0.0227 -0.0063 0.0008 -0.0001 0.0842 0.0017 -0.0008 0.0003 0.0591 0.0029 -0.0005 0.0001 0.0058 -0.0016 0.0013 -0.0001 -0.0159 0.0005 -0.0015 0.0005 -0.0049 -0.0002 -0.0172 -0.0008 -0.0148 -0.0001 -0.0115 -0.0002 0.0018 0.0013 0.0041 0.0016 -0.0036 0.0015 0.0030 0.0055 -0.0021 0.0005 -0.0050 ( 49.76%) -0.7054* S 40 s( 11.52%)p 7.55( 87.01%)d 0.12( 1.35%) f 0.01( 0.11%)g 0.00( 0.01%) 0.0000 0.0000 -0.3369 -0.0415 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2917 -0.0032 0.0036 -0.0005 0.0001 0.0000 0.6967 -0.0491 0.0024 0.0004 0.0000 0.0000 -0.5451 0.0099 0.0039 0.0003 0.0001 0.0555 0.0003 0.0004 0.0000 -0.0437 0.0028 0.0012 -0.0002 0.0851 0.0056 -0.0014 0.0003 0.0348 0.0043 -0.0005 0.0001 -0.0017 0.0013 0.0013 -0.0001 0.0138 -0.0005 -0.0062 0.0006 0.0034 0.0005 0.0161 -0.0006 0.0184 0.0001 0.0134 0.0001 -0.0093 0.0006 0.0038 0.0011 -0.0048 0.0028 0.0026 0.0060 -0.0039 0.0002 -0.0047 108. (0.04572) BD*( 1) S 5- S 40 ( 50.29%) 0.7092* S 5 s( 11.39%)p 7.66( 87.27%)d 0.11( 1.23%) f 0.01( 0.09%)g 0.00( 0.01%) 0.0000 0.0000 -0.3352 -0.0394 -0.0030 -0.0001 0.0002 0.0000 0.0000 0.0000 0.2464 -0.0413 0.0051 0.0002 0.0001 0.0000 0.7279 -0.0351 0.0004 0.0015 -0.0001 0.0000 0.5282 -0.0164 0.0001 0.0009 -0.0001 -0.0292 -0.0054 -0.0004 0.0001 -0.0213 -0.0059 0.0007 -0.0001 -0.0849 -0.0019 0.0008 -0.0003 0.0604 0.0032 -0.0007 0.0001 0.0055 -0.0019 0.0013 -0.0001 -0.0162 0.0005 -0.0012 0.0004 0.0051 0.0002 -0.0177 -0.0009 0.0145 0.0001 -0.0110 -0.0002 -0.0025 -0.0013 0.0042 0.0013 0.0035 0.0017 -0.0031 0.0054 0.0025 0.0003 0.0050 ( 49.71%) -0.7050* S 40 s( 11.60%)p 7.49( 86.92%)d 0.12( 1.35%) f 0.01( 0.11%)g 0.00( 0.01%) 0.0000 0.0000 -0.3380 -0.0419 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2828 -0.0037 0.0036 -0.0004 0.0001 0.0000 -0.6986 0.0492 -0.0026 -0.0005 0.0000 0.0000 -0.5465 0.0100 0.0039 0.0002 0.0001 -0.0544 -0.0003 -0.0004 0.0000 -0.0428 0.0030 0.0011 -0.0002 -0.0859 -0.0056 0.0014 -0.0003 0.0361 0.0043 -0.0005 0.0001 -0.0024 0.0013 0.0012 -0.0001 0.0139 -0.0005 -0.0064 0.0006 -0.0037 -0.0005 0.0166 -0.0006 -0.0180 -0.0001 0.0127 0.0001 0.0099 -0.0007 0.0039 0.0010 0.0048 0.0030 -0.0025 0.0058 0.0041 -0.0001 0.0047 109. (0.01172) BD*( 1) N 6- C 10 ( 37.30%) 0.6108* N 6 s( 27.57%)p 2.62( 72.31%)d 0.00( 0.11%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.5250 -0.0061 0.0000 -0.0001 -0.0001 0.0000 0.0289 -0.0064 -0.0005 -0.0009 0.3480 -0.0050 -0.0031 0.0006 -0.7752 0.0109 0.0016 -0.0002 0.0020 0.0017 0.0003 -0.0103 -0.0005 0.0006 0.0211 0.0049 0.0002 0.0081 0.0012 -0.0003 -0.0214 -0.0018 0.0001 -0.0071 -0.0011 0.0026 0.0000 0.0074 0.0017 -0.0005 0.0006 -0.0027 -0.0002 -0.0029 -0.0002 -0.0060 -0.0003 -0.0007 0.0006 0.0035 0.0012 0.0002 0.0001 -0.0007 -0.0008 -0.0002 ( 62.70%) -0.7918* C 10 s( 22.47%)p 3.44( 77.34%)d 0.01( 0.12%) f 0.00( 0.04%)g 0.00( 0.03%) 0.0000 -0.4740 -0.0062 0.0018 -0.0002 -0.0006 0.0000 -0.0261 -0.0019 -0.0018 -0.0001 -0.3929 0.0074 -0.0015 -0.0008 0.7860 -0.0220 0.0011 0.0016 0.0015 0.0020 -0.0002 0.0038 0.0045 0.0001 -0.0225 0.0069 -0.0010 0.0060 -0.0002 -0.0010 0.0220 -0.0061 0.0008 0.0102 -0.0010 -0.0023 0.0006 -0.0145 -0.0036 -0.0001 -0.0001 0.0033 0.0000 0.0009 -0.0002 0.0091 0.0024 -0.0033 0.0013 0.0148 0.0065 -0.0021 -0.0007 -0.0053 -0.0018 0.0003 110. (0.01741) BD*( 1) N 6- C 27 ( 38.22%) 0.6183* N 6 s( 25.58%)p 2.90( 74.29%)d 0.00( 0.12%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.5057 -0.0062 0.0006 -0.0004 -0.0001 0.0000 -0.7233 0.0091 0.0029 -0.0006 -0.4553 0.0083 0.0010 0.0009 0.1105 -0.0012 -0.0023 -0.0002 -0.0220 -0.0016 0.0002 0.0043 0.0013 0.0000 0.0001 0.0006 0.0002 -0.0213 -0.0040 0.0003 0.0132 0.0032 0.0005 -0.0034 -0.0004 -0.0011 0.0006 0.0072 0.0005 -0.0004 0.0003 0.0023 0.0004 0.0034 0.0001 -0.0081 -0.0018 -0.0013 -0.0012 -0.0008 0.0007 0.0025 -0.0003 0.0010 0.0011 -0.0020 ( 61.78%) -0.7860* C 27 s( 22.54%)p 3.43( 77.29%)d 0.00( 0.10%) f 0.00( 0.05%)g 0.00( 0.03%) 0.0000 -0.4747 -0.0066 0.0009 -0.0006 -0.0002 -0.0001 0.7588 -0.0138 0.0025 0.0015 0.4289 -0.0103 0.0021 0.0006 -0.1135 0.0010 -0.0013 0.0005 0.0242 0.0008 0.0006 -0.0075 -0.0005 -0.0003 -0.0029 -0.0002 -0.0004 0.0125 0.0034 0.0006 -0.0132 -0.0051 -0.0012 -0.0034 -0.0016 -0.0106 -0.0020 -0.0006 0.0007 -0.0057 -0.0017 -0.0093 -0.0008 -0.0066 0.0018 0.0130 0.0022 -0.0059 -0.0035 -0.0007 0.0054 0.0066 -0.0003 0.0065 0.0067 -0.0092 111. (0.00488) BD*( 1) N 6- C 36 ( 36.08%) 0.6007* N 6 s( 27.78%)p 2.60( 72.12%)d 0.00( 0.08%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.5269 -0.0125 -0.0006 0.0000 0.0000 0.0000 0.1012 -0.0066 -0.0026 -0.0012 0.5736 -0.0075 0.0012 -0.0010 0.6178 -0.0120 -0.0014 -0.0017 0.0020 0.0013 0.0003 0.0085 -0.0008 -0.0007 -0.0215 -0.0053 -0.0006 0.0157 0.0029 0.0000 -0.0023 -0.0006 -0.0001 -0.0008 -0.0002 0.0006 0.0001 0.0094 0.0013 -0.0014 -0.0011 0.0038 0.0004 -0.0045 -0.0004 -0.0059 -0.0007 0.0024 -0.0004 -0.0010 0.0021 -0.0008 0.0005 0.0014 -0.0013 0.0001 ( 63.92%) -0.7995* C 36 s( 22.80%)p 3.38( 76.99%)d 0.01( 0.14%) f 0.00( 0.04%)g 0.00( 0.03%) 0.0000 -0.4774 -0.0079 0.0016 -0.0006 -0.0007 -0.0001 -0.0581 0.0034 -0.0029 -0.0005 -0.6159 0.0203 -0.0007 -0.0006 -0.6217 0.0162 -0.0021 -0.0014 -0.0046 0.0011 -0.0001 -0.0059 0.0033 -0.0002 -0.0302 -0.0081 0.0008 0.0142 0.0053 -0.0004 -0.0105 0.0004 -0.0002 0.0036 0.0013 -0.0027 0.0002 -0.0149 -0.0014 0.0031 -0.0004 -0.0036 0.0007 0.0057 0.0000 0.0098 0.0020 0.0090 -0.0007 -0.0056 0.0100 -0.0028 0.0032 0.0076 -0.0051 0.0025 112. (0.00502) BD*( 1) N 7- C 16 ( 36.09%) 0.6007* N 7 s( 27.93%)p 2.58( 71.96%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.5284 -0.0127 -0.0005 0.0000 0.0000 0.0000 0.1978 -0.0089 -0.0041 -0.0015 -0.7218 0.0110 -0.0003 0.0013 0.3991 -0.0066 0.0005 -0.0011 -0.0023 0.0000 0.0003 0.0035 -0.0006 -0.0004 0.0162 0.0047 0.0006 0.0230 0.0035 -0.0002 0.0017 0.0022 0.0007 -0.0042 -0.0008 -0.0042 -0.0002 -0.0036 -0.0004 -0.0028 -0.0011 -0.0066 -0.0006 -0.0057 -0.0008 0.0058 0.0009 0.0015 0.0011 -0.0020 0.0007 0.0002 0.0018 -0.0016 -0.0013 -0.0006 ( 63.91%) -0.7995* C 16 s( 22.80%)p 3.38( 76.99%)d 0.01( 0.14%) f 0.00( 0.04%)g 0.00( 0.03%) 0.0000 -0.4774 -0.0084 0.0013 -0.0007 -0.0007 -0.0001 -0.1472 0.0027 -0.0032 -0.0010 0.7590 -0.0206 0.0009 0.0011 -0.4140 0.0157 -0.0015 -0.0007 0.0123 -0.0023 0.0002 -0.0061 0.0001 0.0001 0.0253 0.0063 -0.0006 0.0202 0.0084 -0.0008 0.0063 0.0005 -0.0002 0.0070 0.0008 0.0077 0.0016 0.0037 0.0004 0.0069 0.0003 0.0113 0.0007 0.0048 -0.0011 -0.0084 -0.0016 0.0047 0.0048 -0.0073 0.0042 0.0008 0.0084 -0.0081 -0.0064 -0.0048 113. (0.01346) BD*( 1) N 7- C 24 ( 37.71%) 0.6141* N 7 s( 26.72%)p 2.74( 73.15%)d 0.00( 0.11%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.5169 -0.0036 0.0002 -0.0003 -0.0002 0.0000 -0.5861 0.0043 0.0036 -0.0005 0.4534 -0.0075 0.0005 -0.0007 0.4269 -0.0083 -0.0025 0.0000 0.0202 0.0012 -0.0003 0.0195 0.0039 0.0002 -0.0065 -0.0019 -0.0006 -0.0140 -0.0032 0.0001 0.0064 0.0008 0.0001 -0.0043 -0.0007 -0.0055 -0.0005 -0.0017 0.0002 -0.0041 0.0003 -0.0061 -0.0014 0.0038 0.0005 0.0058 0.0012 0.0018 -0.0013 0.0016 -0.0003 0.0008 -0.0012 -0.0021 0.0007 0.0012 ( 62.29%) -0.7892* C 24 s( 22.48%)p 3.44( 77.34%)d 0.00( 0.11%) f 0.00( 0.04%)g 0.00( 0.03%) 0.0000 -0.4741 -0.0056 0.0015 -0.0004 -0.0007 0.0000 0.6024 -0.0154 0.0013 0.0014 -0.4363 0.0133 -0.0012 -0.0009 -0.4686 0.0092 -0.0034 -0.0013 -0.0179 0.0058 -0.0007 0.0206 0.0041 -0.0013 -0.0155 -0.0030 0.0000 -0.0048 -0.0055 0.0003 -0.0012 0.0030 -0.0002 0.0105 0.0018 0.0071 0.0024 0.0008 -0.0006 0.0036 -0.0001 0.0101 0.0008 -0.0043 0.0019 -0.0114 -0.0026 0.0072 -0.0037 0.0054 -0.0027 0.0063 -0.0043 -0.0090 0.0062 0.0049 114. (0.01435) BD*( 1) N 7- C 33 ( 37.79%) 0.6147* N 7 s( 26.31%)p 2.80( 73.56%)d 0.00( 0.11%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.5128 -0.0079 0.0006 -0.0002 0.0000 0.0000 -0.2465 0.0009 -0.0012 -0.0010 -0.1400 0.0010 0.0021 -0.0006 -0.8094 0.0139 0.0025 0.0002 -0.0023 -0.0024 -0.0004 -0.0237 -0.0029 0.0003 -0.0111 -0.0025 0.0001 -0.0020 -0.0008 -0.0003 -0.0205 -0.0023 -0.0002 -0.0095 -0.0013 -0.0040 -0.0013 -0.0027 -0.0008 0.0002 0.0000 -0.0012 -0.0002 -0.0011 0.0000 0.0064 0.0002 -0.0021 -0.0024 -0.0013 -0.0009 -0.0017 0.0000 -0.0005 -0.0004 0.0003 ( 62.21%) -0.7887* C 33 s( 22.59%)p 3.42( 77.23%)d 0.00( 0.11%) f 0.00( 0.05%)g 0.00( 0.03%) 0.0000 -0.4752 -0.0081 0.0007 -0.0004 -0.0001 -0.0001 0.2809 -0.0069 -0.0006 0.0011 0.1677 -0.0003 0.0007 -0.0001 0.8154 -0.0178 0.0028 0.0015 0.0017 0.0047 0.0008 0.0152 0.0042 0.0007 0.0101 0.0011 0.0004 -0.0004 0.0021 0.0004 0.0262 0.0014 0.0009 0.0137 -0.0005 0.0106 0.0033 0.0062 0.0017 -0.0033 -0.0002 -0.0021 0.0005 0.0033 0.0007 0.0091 0.0020 -0.0073 -0.0124 -0.0070 -0.0014 -0.0041 -0.0008 -0.0041 0.0003 -0.0010 115. (0.01373) BD*( 1) N 9- C 13 ( 38.38%) 0.6195* N 9 s( 26.15%)p 2.82( 73.70%)d 0.01( 0.13%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.5113 -0.0078 0.0008 -0.0003 -0.0001 0.0000 -0.5983 0.0092 -0.0003 -0.0004 0.6016 -0.0131 -0.0021 -0.0003 -0.1299 -0.0038 0.0013 -0.0010 0.0256 0.0035 0.0003 -0.0121 -0.0029 -0.0001 0.0142 0.0016 -0.0003 -0.0053 0.0001 0.0001 0.0164 -0.0005 -0.0004 0.0039 0.0006 0.0084 0.0009 -0.0030 -0.0008 0.0008 0.0002 -0.0029 0.0006 0.0076 0.0009 0.0033 0.0009 -0.0005 0.0013 -0.0006 0.0001 -0.0016 0.0005 0.0008 0.0033 -0.0002 ( 61.62%) -0.7850* C 13 s( 22.96%)p 3.35( 76.86%)d 0.00( 0.10%) f 0.00( 0.05%)g 0.00( 0.03%) 0.0000 -0.4790 -0.0107 0.0012 -0.0005 -0.0003 -0.0001 0.6099 -0.0159 0.0009 0.0017 -0.6083 0.0129 -0.0024 -0.0009 0.1619 -0.0017 -0.0001 0.0003 -0.0258 -0.0051 -0.0015 0.0052 0.0040 0.0009 -0.0078 -0.0016 -0.0003 -0.0012 0.0018 0.0001 -0.0148 0.0013 0.0000 -0.0017 -0.0019 -0.0008 0.0008 0.0158 0.0017 -0.0035 -0.0008 -0.0037 -0.0025 -0.0083 0.0002 -0.0103 -0.0020 -0.0049 0.0039 -0.0043 -0.0032 -0.0071 0.0046 0.0035 0.0120 0.0010 116. (0.00529) BD*( 1) N 9- C 20 ( 36.06%) 0.6005* N 9 s( 27.60%)p 2.62( 72.28%)d 0.00( 0.10%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.5252 -0.0135 -0.0003 0.0002 0.0001 0.0000 0.6928 -0.0195 -0.0010 -0.0018 0.1414 -0.0040 -0.0007 -0.0004 -0.4716 0.0000 -0.0042 -0.0002 -0.0011 -0.0015 -0.0005 0.0291 0.0034 -0.0001 0.0062 0.0004 -0.0001 -0.0039 -0.0036 -0.0008 -0.0090 -0.0023 -0.0002 0.0107 0.0009 0.0025 0.0006 0.0003 0.0000 -0.0038 -0.0011 -0.0014 -0.0004 0.0060 0.0006 0.0043 0.0004 0.0020 -0.0002 0.0001 -0.0013 -0.0005 0.0021 0.0014 -0.0016 -0.0015 ( 63.94%) -0.7996* C 20 s( 22.74%)p 3.39( 77.05%)d 0.01( 0.14%) f 0.00( 0.04%)g 0.00( 0.03%) 0.0000 -0.4767 -0.0117 0.0021 -0.0005 -0.0006 -0.0001 -0.6847 0.0207 -0.0040 -0.0010 -0.1355 0.0005 -0.0006 -0.0004 0.5314 -0.0211 -0.0006 0.0001 -0.0089 -0.0002 0.0002 0.0274 0.0096 -0.0012 0.0041 0.0032 -0.0004 -0.0196 -0.0035 0.0006 0.0019 -0.0046 0.0006 -0.0121 -0.0007 -0.0057 -0.0017 -0.0041 -0.0009 0.0075 -0.0003 -0.0003 -0.0007 -0.0082 -0.0007 -0.0090 -0.0010 0.0092 -0.0038 0.0008 -0.0071 -0.0027 0.0087 0.0053 -0.0046 -0.0063 117. (0.01146) BD*( 1) N 9- C 30 ( 37.82%) 0.6150* N 9 s( 27.12%)p 2.68( 72.73%)d 0.00( 0.13%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.5208 -0.0059 0.0003 -0.0002 -0.0002 0.0000 -0.3166 0.0002 -0.0008 -0.0004 -0.7825 0.0159 0.0017 0.0001 -0.1204 -0.0042 0.0023 -0.0010 -0.0227 -0.0021 0.0000 -0.0051 -0.0022 -0.0003 -0.0181 -0.0025 0.0002 0.0123 0.0031 0.0006 0.0150 -0.0002 -0.0004 0.0037 0.0006 0.0071 0.0006 0.0059 0.0011 -0.0016 0.0005 0.0030 -0.0003 0.0065 0.0012 0.0055 0.0006 -0.0004 0.0010 0.0010 -0.0009 0.0015 0.0009 0.0000 -0.0004 0.0032 ( 62.18%) -0.7885* C 30 s( 22.79%)p 3.38( 77.02%)d 0.00( 0.11%) f 0.00( 0.05%)g 0.00( 0.03%) 0.0000 -0.4773 -0.0093 0.0019 -0.0002 -0.0006 0.0000 0.2993 -0.0133 -0.0012 0.0006 0.8116 -0.0209 0.0022 0.0019 0.1464 -0.0039 0.0001 0.0003 0.0157 -0.0078 0.0011 0.0022 -0.0048 -0.0001 -0.0081 0.0047 0.0012 0.0218 -0.0031 -0.0010 -0.0142 0.0038 -0.0002 -0.0046 -0.0024 -0.0122 -0.0021 -0.0074 0.0001 0.0000 -0.0006 0.0011 0.0019 -0.0115 -0.0006 -0.0086 -0.0022 -0.0051 0.0024 0.0057 -0.0036 0.0071 0.0037 0.0021 -0.0033 0.0124 118. (0.01005) BD*( 1) C 10- H 11 ( 37.78%) 0.6147* C 10 s( 24.95%)p 3.00( 74.92%)d 0.00( 0.08%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4995 0.0081 0.0011 0.0003 0.0001 0.0000 0.7023 0.0158 0.0005 -0.0006 0.5051 -0.0018 -0.0013 -0.0010 -0.0250 0.0045 0.0022 -0.0005 0.0201 0.0010 0.0003 0.0005 -0.0012 0.0003 0.0017 0.0022 0.0003 -0.0111 -0.0065 0.0006 -0.0142 -0.0008 0.0004 0.0036 0.0001 0.0054 -0.0016 -0.0117 -0.0015 0.0016 0.0002 0.0031 0.0004 -0.0006 0.0010 0.0066 0.0022 -0.0046 -0.0016 -0.0018 -0.0003 0.0072 -0.0005 0.0005 0.0082 -0.0074 ( 62.22%) -0.7888* H 11 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0044 0.0000 -0.0002 0.0170 -0.0070 0.0004 0.0124 -0.0047 0.0006 -0.0015 0.0006 -0.0003 -0.0081 -0.0025 0.0014 0.0003 0.0001 0.0002 -0.0001 -0.0006 0.0024 0.0017 -0.0008 0.0045 0.0040 0.0003 0.0006 0.0027 -0.0071 119. (0.01167) BD*( 1) C 10- H 12 ( 39.93%) 0.6319* C 10 s( 24.05%)p 3.15( 75.83%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4904 0.0086 -0.0013 0.0003 0.0002 0.0000 -0.7100 -0.0163 -0.0004 0.0000 0.4990 -0.0036 -0.0018 -0.0003 -0.0695 0.0042 0.0009 -0.0009 -0.0192 -0.0001 0.0001 -0.0049 -0.0013 -0.0005 -0.0011 0.0022 0.0001 -0.0111 -0.0068 0.0002 -0.0129 0.0013 0.0005 0.0029 0.0003 -0.0052 0.0015 -0.0107 -0.0014 0.0016 -0.0001 -0.0010 0.0001 -0.0007 -0.0011 0.0072 0.0018 -0.0041 0.0025 -0.0027 -0.0002 -0.0066 0.0016 0.0020 0.0073 0.0076 ( 60.07%) -0.7751* H 12 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9995 0.0041 0.0000 0.0000 -0.0228 0.0010 -0.0013 0.0129 -0.0062 0.0014 -0.0030 0.0016 -0.0003 0.0070 0.0021 -0.0012 -0.0004 0.0009 0.0004 -0.0016 -0.0007 0.0037 0.0013 -0.0015 -0.0040 0.0037 0.0004 -0.0018 -0.0023 -0.0067 120. (0.00864) BD*( 1) C 10- C 13 ( 50.14%) 0.7081* C 10 s( 28.43%)p 2.51( 71.45%)d 0.00( 0.07%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 -0.5330 -0.0152 -0.0010 -0.0004 0.0000 0.0000 0.0183 0.0018 -0.0016 -0.0005 -0.5828 -0.0101 0.0005 -0.0003 -0.6116 0.0167 0.0026 -0.0013 -0.0014 -0.0015 -0.0001 0.0013 0.0006 0.0000 0.0231 0.0038 -0.0013 0.0112 0.0071 0.0005 0.0010 -0.0036 -0.0010 0.0041 0.0023 0.0002 -0.0003 -0.0122 -0.0002 -0.0008 -0.0004 0.0019 0.0003 -0.0003 0.0001 0.0125 0.0016 0.0045 0.0000 -0.0047 0.0068 0.0012 -0.0009 0.0065 -0.0033 0.0000 ( 49.86%) -0.7061* C 13 s( 28.71%)p 2.48( 71.18%)d 0.00( 0.06%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 -0.5356 -0.0143 -0.0009 -0.0003 -0.0003 0.0000 -0.0206 0.0070 -0.0010 0.0008 0.5669 -0.0160 -0.0025 0.0008 0.6242 0.0081 -0.0016 0.0007 0.0028 -0.0010 0.0006 -0.0033 -0.0005 0.0002 0.0189 -0.0056 -0.0012 -0.0074 0.0004 0.0009 0.0105 -0.0079 0.0003 -0.0023 0.0004 0.0030 0.0006 0.0119 0.0018 -0.0008 0.0011 -0.0065 0.0005 -0.0048 -0.0018 -0.0105 -0.0010 0.0049 -0.0011 -0.0041 0.0079 0.0006 -0.0013 0.0046 -0.0032 -0.0006 121. (0.00865) BD*( 1) C 13- H 14 ( 40.16%) 0.6337* C 13 s( 24.06%)p 3.15( 75.83%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4904 0.0110 0.0010 0.0004 0.0002 0.0000 -0.7670 -0.0026 0.0008 0.0003 -0.4043 -0.0093 -0.0016 0.0013 -0.0791 0.0139 0.0033 0.0002 0.0195 -0.0057 -0.0001 0.0005 0.0069 -0.0005 0.0002 0.0025 0.0003 0.0120 -0.0003 -0.0008 -0.0104 0.0023 -0.0004 -0.0044 -0.0008 -0.0012 0.0008 0.0107 0.0016 -0.0022 0.0000 -0.0054 0.0002 -0.0022 0.0002 -0.0024 -0.0025 -0.0051 0.0015 0.0020 0.0026 0.0070 -0.0007 -0.0038 0.0012 -0.0085 ( 59.84%) -0.7736* H 14 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0026 0.0004 0.0000 -0.0207 0.0051 -0.0021 -0.0083 0.0004 -0.0001 -0.0034 0.0030 -0.0010 -0.0053 -0.0023 -0.0017 -0.0003 -0.0017 -0.0001 -0.0048 -0.0017 0.0048 0.0015 -0.0016 -0.0041 -0.0028 0.0014 0.0020 0.0017 0.0067 122. (0.00755) BD*( 1) C 13- H 15 ( 38.89%) 0.6236* C 13 s( 24.19%)p 3.13( 75.71%)d 0.00( 0.06%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4917 0.0083 -0.0010 0.0004 0.0001 0.0001 0.1931 0.0104 0.0030 -0.0004 0.3785 0.0060 0.0013 0.0008 -0.7591 -0.0112 0.0014 0.0007 0.0061 -0.0029 -0.0003 -0.0065 0.0025 -0.0007 -0.0166 0.0020 -0.0001 -0.0030 0.0029 0.0005 0.0141 0.0004 -0.0004 -0.0019 0.0000 0.0020 0.0010 0.0072 0.0017 -0.0045 -0.0005 -0.0020 -0.0021 -0.0032 -0.0009 -0.0113 -0.0002 0.0008 0.0040 0.0105 0.0032 -0.0059 -0.0030 -0.0024 -0.0015 0.0011 ( 61.11%) -0.7817* H 15 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0029 0.0001 0.0000 0.0037 0.0009 -0.0007 0.0136 -0.0013 0.0009 -0.0221 0.0046 -0.0020 -0.0014 -0.0004 0.0020 0.0008 0.0056 0.0018 0.0016 0.0003 -0.0063 -0.0016 0.0033 -0.0028 -0.0072 -0.0021 0.0026 0.0009 0.0009 123. (0.00448) BD*( 1) C 16- H 17 ( 38.75%) 0.6225* C 16 s( 25.80%)p 2.87( 74.07%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.5079 -0.0001 -0.0001 0.0002 0.0002 0.0000 0.5432 0.0010 -0.0001 -0.0001 -0.4710 0.0074 0.0009 0.0000 -0.4726 -0.0157 -0.0030 0.0002 0.0135 0.0026 -0.0001 0.0197 -0.0041 -0.0005 -0.0162 0.0011 -0.0008 -0.0043 -0.0009 0.0004 -0.0034 0.0041 0.0005 0.0037 0.0007 0.0092 0.0007 0.0044 -0.0011 0.0066 -0.0008 0.0048 0.0014 0.0012 0.0008 -0.0075 -0.0007 0.0051 -0.0017 0.0051 -0.0022 0.0056 -0.0061 -0.0070 0.0058 0.0027 ( 61.25%) -0.7826* H 17 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0021 -0.0001 -0.0001 0.0083 -0.0074 0.0004 -0.0117 0.0042 -0.0011 -0.0171 -0.0012 -0.0011 0.0057 0.0016 0.0033 0.0014 -0.0034 -0.0016 0.0010 -0.0002 -0.0003 0.0003 -0.0040 -0.0017 0.0009 0.0003 -0.0068 0.0024 0.0040 124. (0.00427) BD*( 1) C 16- H 18 ( 38.40%) 0.6196* C 16 s( 25.95%)p 2.85( 73.92%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.5094 0.0036 0.0004 0.0002 0.0001 0.0000 0.3399 0.0002 -0.0009 0.0001 0.1672 0.0161 0.0039 0.0003 0.7716 0.0054 0.0002 0.0000 -0.0056 0.0017 0.0004 -0.0155 -0.0005 0.0003 -0.0144 0.0038 0.0006 -0.0026 -0.0016 -0.0009 -0.0188 0.0010 -0.0006 0.0043 0.0004 0.0048 0.0008 0.0014 0.0019 0.0035 0.0003 0.0070 0.0015 0.0001 0.0002 -0.0113 0.0006 -0.0030 -0.0112 -0.0038 -0.0050 -0.0072 -0.0003 -0.0001 -0.0001 0.0013 ( 61.60%) -0.7849* H 18 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0018 -0.0002 -0.0001 0.0059 -0.0057 0.0005 0.0065 0.0004 0.0000 0.0205 -0.0055 0.0010 0.0005 -0.0003 -0.0045 -0.0017 -0.0009 -0.0007 -0.0005 -0.0005 -0.0062 -0.0022 -0.0046 -0.0070 -0.0029 -0.0025 -0.0025 -0.0003 0.0002 125. (0.00889) BD*( 1) C 16- H 19 ( 40.57%) 0.6369* C 16 s( 25.34%)p 2.94( 74.53%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.5034 0.0011 -0.0011 0.0001 0.0001 0.0000 -0.7524 -0.0116 0.0029 0.0006 -0.4134 0.0110 0.0050 -0.0001 0.0885 -0.0095 -0.0009 0.0004 -0.0186 -0.0026 -0.0008 0.0022 0.0030 0.0004 0.0001 0.0013 -0.0007 -0.0171 0.0048 0.0000 0.0145 -0.0014 -0.0003 0.0085 0.0001 0.0059 0.0008 0.0017 0.0001 0.0040 0.0007 0.0077 -0.0006 -0.0001 -0.0012 -0.0044 -0.0015 -0.0057 -0.0018 -0.0008 0.0041 0.0059 -0.0013 0.0056 0.0046 -0.0077 ( 59.43%) -0.7709* H 19 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0034 0.0000 0.0000 -0.0219 0.0002 -0.0012 -0.0112 0.0044 -0.0019 0.0008 -0.0029 0.0007 -0.0052 -0.0018 0.0009 0.0004 0.0015 0.0002 -0.0024 -0.0010 0.0031 0.0010 0.0011 -0.0042 -0.0025 -0.0012 -0.0022 -0.0006 0.0067 126. (0.00418) BD*( 1) C 20- H 21 ( 38.85%) 0.6233* C 20 s( 25.53%)p 2.91( 74.33%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.5053 0.0013 -0.0003 0.0001 0.0002 0.0000 0.2366 -0.0122 -0.0032 0.0000 0.8265 0.0085 0.0018 -0.0002 0.0636 0.0065 -0.0001 -0.0002 -0.0072 -0.0039 -0.0004 -0.0020 -0.0012 -0.0005 -0.0060 0.0008 0.0011 0.0243 -0.0040 0.0003 0.0137 -0.0001 0.0001 -0.0094 -0.0008 -0.0081 0.0002 -0.0024 -0.0007 0.0046 -0.0007 -0.0036 0.0011 -0.0025 -0.0006 -0.0061 -0.0015 -0.0053 0.0009 0.0039 -0.0052 0.0059 -0.0010 0.0008 -0.0046 0.0095 ( 61.15%) -0.7820* H 21 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0017 0.0003 0.0000 0.0003 -0.0072 0.0005 0.0232 -0.0042 0.0015 -0.0014 -0.0020 -0.0004 -0.0029 -0.0013 0.0009 -0.0002 0.0004 -0.0001 0.0044 0.0020 0.0049 0.0013 0.0013 0.0021 0.0052 0.0005 -0.0005 0.0059 0.0045 127. (0.00543) BD*( 1) C 20- H 22 ( 37.94%) 0.6160* C 20 s( 26.36%)p 2.79( 73.51%)d 0.00( 0.08%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.5135 0.0015 -0.0002 0.0001 0.0001 0.0000 0.6422 -0.0026 -0.0025 -0.0003 -0.5162 -0.0123 -0.0026 -0.0002 0.2363 0.0123 0.0002 0.0002 0.0212 -0.0003 -0.0001 -0.0130 0.0006 0.0001 0.0104 -0.0025 -0.0010 0.0005 -0.0034 0.0000 0.0098 0.0001 0.0007 -0.0080 -0.0011 -0.0081 0.0004 -0.0072 0.0004 0.0024 0.0004 0.0010 -0.0015 -0.0057 -0.0013 -0.0046 -0.0005 -0.0014 0.0070 -0.0043 0.0035 -0.0027 0.0026 0.0054 0.0090 0.0041 ( 62.06%) -0.7878* H 22 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.00%) f 0.00( 0.01%) -0.9997 0.0025 0.0007 -0.0001 0.0154 -0.0076 0.0014 -0.0138 0.0026 -0.0001 0.0055 -0.0027 0.0003 0.0048 0.0022 -0.0013 -0.0009 0.0012 0.0005 -0.0013 -0.0004 0.0036 0.0011 0.0035 0.0033 -0.0017 -0.0015 0.0038 0.0026 0.0062 128. (0.00945) BD*( 1) C 20- H 23 ( 40.65%) 0.6376* C 20 s( 25.26%)p 2.95( 74.61%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.5026 0.0043 -0.0007 0.0002 0.0000 0.0000 -0.2448 -0.0190 -0.0012 0.0005 -0.1750 -0.0024 -0.0004 0.0003 -0.8094 0.0026 0.0047 -0.0005 -0.0044 0.0015 0.0008 -0.0179 0.0046 -0.0004 -0.0096 0.0008 -0.0001 -0.0021 0.0022 0.0008 -0.0207 -0.0022 -0.0007 -0.0041 -0.0001 -0.0049 -0.0020 -0.0022 -0.0008 0.0033 0.0000 -0.0009 -0.0006 -0.0080 0.0003 -0.0084 0.0000 -0.0076 -0.0084 -0.0064 -0.0001 -0.0043 -0.0017 -0.0035 0.0002 -0.0011 ( 59.35%) -0.7704* H 23 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.00%) f 0.00( 0.01%) -0.9996 0.0038 0.0000 0.0000 -0.0089 -0.0035 0.0006 -0.0040 0.0003 0.0000 -0.0231 0.0039 -0.0025 -0.0002 -0.0001 -0.0021 -0.0010 -0.0020 -0.0008 -0.0007 0.0000 -0.0054 -0.0020 0.0065 0.0046 0.0036 0.0000 0.0014 0.0003 0.0007 129. (0.00851) BD*( 1) C 24- H 25 ( 38.07%) 0.6170* C 24 s( 24.75%)p 3.04( 75.12%)d 0.00( 0.08%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4974 0.0103 0.0016 0.0003 0.0001 0.0000 0.2767 0.0135 0.0036 -0.0001 0.0409 0.0037 0.0001 0.0008 0.8202 0.0068 -0.0010 -0.0009 0.0027 0.0007 -0.0006 -0.0177 0.0056 0.0008 -0.0033 0.0025 0.0002 -0.0020 0.0005 0.0000 0.0201 -0.0012 -0.0003 0.0052 0.0009 0.0040 0.0027 -0.0015 0.0003 0.0008 0.0014 0.0029 0.0013 0.0012 0.0002 -0.0132 -0.0004 -0.0078 -0.0106 -0.0024 -0.0038 -0.0025 -0.0010 0.0025 -0.0002 0.0009 ( 61.93%) -0.7870* H 25 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0035 -0.0003 -0.0002 0.0061 -0.0029 -0.0004 0.0025 -0.0002 0.0002 0.0201 -0.0089 0.0006 0.0015 -0.0002 -0.0031 -0.0014 -0.0002 -0.0002 0.0010 -0.0001 -0.0085 -0.0029 -0.0073 -0.0063 -0.0009 -0.0014 -0.0007 -0.0001 0.0003 130. (0.01184) BD*( 1) C 24- H 26 ( 39.77%) 0.6307* C 24 s( 24.00%)p 3.16( 75.88%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4899 0.0062 -0.0017 0.0004 0.0003 0.0000 -0.7385 -0.0077 0.0026 0.0002 -0.4610 -0.0076 0.0013 0.0010 -0.0250 -0.0126 -0.0007 0.0001 0.0185 -0.0019 -0.0002 -0.0054 0.0064 0.0000 -0.0009 0.0024 0.0004 -0.0118 0.0008 -0.0004 -0.0129 -0.0027 -0.0002 0.0098 0.0016 0.0069 0.0008 0.0000 0.0002 0.0039 -0.0006 0.0064 -0.0006 0.0018 0.0004 -0.0041 -0.0022 -0.0053 0.0021 0.0019 0.0045 0.0060 0.0007 0.0016 0.0053 -0.0081 ( 60.23%) -0.7761* H 26 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9995 0.0042 -0.0001 0.0000 -0.0232 0.0040 -0.0016 -0.0124 0.0024 -0.0010 -0.0030 -0.0039 0.0004 -0.0062 -0.0019 0.0004 0.0000 0.0001 0.0000 -0.0031 -0.0012 0.0042 0.0012 -0.0003 -0.0049 -0.0027 -0.0002 -0.0004 -0.0004 0.0073 131. (0.00785) BD*( 1) C 24- C 27 ( 50.26%) 0.7090* C 24 s( 28.67%)p 2.48( 71.20%)d 0.00( 0.07%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 -0.5352 -0.0161 -0.0011 -0.0003 0.0000 0.0000 -0.1148 0.0172 0.0009 -0.0007 0.7702 -0.0073 -0.0020 0.0012 -0.3243 -0.0085 -0.0008 -0.0006 0.0003 0.0042 0.0009 -0.0036 -0.0030 -0.0001 0.0174 -0.0061 0.0007 0.0181 -0.0028 0.0010 -0.0056 0.0002 0.0007 0.0096 0.0012 0.0101 0.0010 0.0011 0.0014 0.0017 0.0003 0.0048 0.0006 0.0009 -0.0018 -0.0107 -0.0011 0.0005 0.0021 -0.0063 0.0006 -0.0019 0.0029 -0.0057 -0.0062 -0.0039 ( 49.74%) -0.7052* C 27 s( 29.16%)p 2.43( 70.73%)d 0.00( 0.06%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 -0.5398 -0.0149 -0.0006 -0.0004 -0.0003 0.0000 0.1438 0.0164 -0.0002 0.0011 -0.7708 0.0066 0.0014 -0.0013 0.3034 -0.0094 -0.0018 0.0012 -0.0098 0.0069 -0.0004 0.0027 -0.0016 0.0001 -0.0095 0.0011 0.0011 -0.0179 0.0036 0.0009 -0.0047 0.0037 0.0005 -0.0048 0.0000 -0.0122 -0.0019 0.0012 -0.0006 -0.0050 0.0005 -0.0068 -0.0020 -0.0003 -0.0012 0.0095 0.0003 0.0011 0.0023 -0.0069 -0.0011 -0.0013 0.0038 -0.0058 -0.0048 -0.0028 132. (0.00874) BD*( 1) C 27- H 28 ( 39.90%) 0.6317* C 27 s( 24.22%)p 3.12( 75.67%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4921 0.0093 0.0011 0.0004 0.0001 0.0000 -0.4038 0.0104 0.0032 -0.0002 -0.0335 -0.0060 -0.0015 -0.0007 -0.7696 -0.0101 -0.0018 0.0011 -0.0006 -0.0010 0.0005 0.0161 0.0016 -0.0004 0.0044 -0.0043 -0.0005 0.0027 0.0037 -0.0006 0.0184 -0.0070 0.0002 -0.0026 -0.0022 -0.0034 -0.0018 0.0037 -0.0008 -0.0029 -0.0005 -0.0063 -0.0006 0.0006 -0.0001 0.0100 0.0010 -0.0009 -0.0096 0.0008 -0.0076 -0.0034 -0.0029 -0.0007 -0.0005 0.0017 ( 60.10%) -0.7752* H 28 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0026 0.0003 0.0000 -0.0130 0.0050 -0.0019 -0.0012 -0.0003 0.0000 -0.0186 0.0033 -0.0011 -0.0011 -0.0001 -0.0076 -0.0024 0.0000 -0.0004 -0.0015 -0.0007 -0.0051 -0.0022 0.0026 0.0076 0.0002 0.0038 0.0008 0.0011 -0.0005 133. (0.00711) BD*( 1) C 27- H 29 ( 38.89%) 0.6236* C 27 s( 23.99%)p 3.16( 75.91%)d 0.00( 0.06%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4897 0.0070 -0.0011 0.0004 0.0002 0.0001 -0.4885 -0.0014 0.0035 0.0000 0.4678 0.0091 -0.0012 -0.0012 0.5490 0.0125 0.0019 0.0000 -0.0129 -0.0001 0.0007 -0.0144 0.0024 0.0000 0.0132 -0.0002 0.0006 0.0018 0.0020 -0.0003 0.0049 -0.0042 -0.0001 -0.0055 0.0002 -0.0090 -0.0016 -0.0028 0.0015 -0.0071 -0.0013 -0.0022 -0.0014 -0.0018 0.0004 0.0066 0.0009 0.0071 0.0005 0.0021 -0.0007 0.0077 -0.0050 -0.0054 0.0029 0.0030 ( 61.11%) -0.7818* H 29 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9995 0.0027 0.0000 0.0000 -0.0168 0.0038 -0.0020 0.0117 -0.0021 0.0007 0.0171 -0.0010 0.0007 0.0055 0.0014 0.0056 0.0017 -0.0045 -0.0016 -0.0006 -0.0002 -0.0004 -0.0002 0.0032 0.0032 -0.0023 -0.0005 0.0064 -0.0017 -0.0033 134. (0.01036) BD*( 1) C 30- H 31 ( 37.64%) 0.6135* C 30 s( 24.95%)p 3.00( 74.93%)d 0.00( 0.08%) f 0.00( 0.03%)g 0.00( 0.02%) 0.0000 -0.4994 0.0085 0.0011 0.0002 0.0003 0.0000 0.6701 0.0122 0.0009 -0.0012 -0.5467 -0.0037 0.0018 0.0004 0.0346 0.0103 0.0009 0.0004 -0.0227 -0.0019 0.0003 0.0038 0.0034 0.0002 0.0046 0.0044 -0.0006 -0.0067 -0.0028 0.0005 -0.0116 -0.0014 -0.0005 -0.0059 -0.0013 -0.0108 -0.0014 -0.0050 0.0000 -0.0014 0.0006 0.0060 -0.0009 -0.0041 -0.0006 -0.0028 -0.0024 -0.0056 0.0019 -0.0019 0.0036 -0.0076 0.0000 -0.0001 0.0094 0.0021 ( 62.36%) -0.7897* H 31 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0046 0.0001 -0.0002 0.0149 -0.0065 0.0001 -0.0146 0.0044 -0.0009 0.0007 -0.0006 -0.0002 0.0065 0.0027 0.0024 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0052 0.0013 0.0005 0.0048 -0.0034 0.0001 0.0002 0.0041 0.0066 135. (0.01246) BD*( 1) C 30- H 32 ( 39.94%) 0.6320* C 30 s( 24.03%)p 3.16( 75.85%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4901 0.0098 -0.0016 0.0003 0.0001 0.0000 -0.3387 -0.0105 -0.0003 -0.0005 -0.0184 0.0110 0.0012 -0.0005 -0.8020 -0.0080 0.0015 0.0004 0.0000 0.0016 0.0001 0.0182 0.0042 -0.0002 -0.0001 0.0041 -0.0006 -0.0065 -0.0039 -0.0004 0.0172 -0.0019 -0.0002 -0.0036 -0.0007 -0.0063 -0.0022 -0.0005 0.0004 0.0027 -0.0010 0.0019 0.0013 -0.0075 -0.0007 -0.0095 -0.0001 -0.0033 -0.0122 -0.0012 -0.0042 -0.0003 -0.0025 -0.0022 -0.0006 -0.0013 ( 60.06%) -0.7750* H 32 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9995 0.0046 0.0001 0.0000 -0.0128 -0.0009 -0.0004 -0.0001 0.0034 -0.0005 -0.0228 0.0055 -0.0019 -0.0006 -0.0001 -0.0046 -0.0017 -0.0008 -0.0003 -0.0009 -0.0003 -0.0063 -0.0019 0.0053 0.0071 0.0012 0.0022 0.0005 0.0007 0.0006 136. (0.00842) BD*( 1) C 30- C 33 ( 50.57%) 0.7111* C 30 s( 28.15%)p 2.55( 71.73%)d 0.00( 0.08%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 -0.5304 -0.0148 -0.0009 -0.0003 -0.0001 0.0000 -0.5873 0.0079 0.0005 -0.0013 -0.1988 0.0163 0.0020 -0.0005 0.5766 0.0060 -0.0016 0.0002 0.0029 -0.0012 -0.0009 -0.0208 -0.0057 0.0012 0.0066 -0.0024 0.0006 -0.0108 -0.0010 -0.0005 0.0090 0.0053 0.0002 -0.0066 0.0001 -0.0122 -0.0018 -0.0014 -0.0004 -0.0022 -0.0003 0.0020 -0.0014 -0.0071 -0.0017 -0.0083 -0.0002 0.0065 0.0017 -0.0005 -0.0058 -0.0046 0.0024 0.0048 -0.0001 -0.0039 ( 49.43%) -0.7031* C 33 s( 29.10%)p 2.43( 70.79%)d 0.00( 0.06%) f 0.00( 0.03%)g 0.00( 0.01%) 0.0000 -0.5393 -0.0148 -0.0009 -0.0005 -0.0002 0.0000 0.5863 0.0038 -0.0027 0.0014 0.2204 0.0107 0.0002 -0.0001 -0.5613 0.0158 0.0017 -0.0003 0.0070 -0.0060 -0.0001 -0.0189 0.0049 0.0010 -0.0092 0.0038 0.0001 0.0057 -0.0024 -0.0004 -0.0008 0.0033 -0.0011 0.0074 0.0024 0.0108 -0.0003 0.0053 0.0002 -0.0005 0.0005 0.0008 0.0005 0.0028 0.0008 0.0113 0.0015 0.0052 0.0019 0.0007 -0.0048 -0.0040 0.0031 0.0065 -0.0006 -0.0037 137. (0.00879) BD*( 1) C 33- H 34 ( 40.07%) 0.6330* C 33 s( 24.10%)p 3.14( 75.79%)d 0.00( 0.07%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4908 0.0105 0.0011 0.0004 0.0001 0.0000 -0.7373 0.0028 0.0015 0.0008 0.4458 0.0154 0.0033 -0.0006 -0.1234 0.0046 0.0012 -0.0010 -0.0190 0.0064 -0.0003 0.0041 0.0021 -0.0006 -0.0039 0.0015 0.0002 0.0065 0.0057 -0.0002 -0.0140 0.0030 0.0005 0.0039 0.0008 0.0070 0.0020 0.0084 -0.0006 -0.0008 -0.0001 -0.0032 0.0002 0.0030 0.0016 0.0046 0.0017 -0.0029 0.0053 -0.0013 0.0042 -0.0032 -0.0007 0.0034 0.0061 0.0079 ( 59.93%) -0.7741* H 34 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0026 0.0004 0.0000 -0.0195 0.0058 -0.0020 0.0099 -0.0002 0.0001 -0.0049 0.0026 -0.0009 0.0065 0.0024 -0.0022 -0.0008 0.0019 0.0005 -0.0046 -0.0011 0.0032 0.0016 -0.0026 -0.0043 0.0016 0.0015 -0.0021 0.0005 -0.0068 138. (0.00674) BD*( 1) C 33- H 35 ( 38.89%) 0.6236* C 33 s( 24.11%)p 3.14( 75.79%)d 0.00( 0.06%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.4910 0.0078 -0.0008 0.0004 0.0001 0.0001 -0.1790 0.0027 0.0036 0.0005 -0.8504 -0.0151 -0.0003 0.0003 -0.0494 0.0042 0.0010 -0.0010 0.0067 0.0025 -0.0004 0.0006 0.0024 0.0003 0.0033 -0.0008 -0.0005 -0.0181 0.0033 -0.0004 -0.0136 0.0016 0.0004 0.0059 0.0004 0.0105 0.0008 -0.0003 0.0019 -0.0037 -0.0004 0.0014 0.0001 0.0022 -0.0005 0.0070 0.0022 -0.0041 0.0018 0.0034 -0.0048 0.0045 0.0010 0.0004 -0.0080 0.0071 ( 61.11%) -0.7817* H 35 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0024 0.0000 0.0000 -0.0056 0.0027 -0.0012 -0.0253 0.0035 -0.0017 -0.0043 0.0014 -0.0008 -0.0040 -0.0009 0.0001 -0.0002 -0.0016 -0.0004 0.0064 0.0021 0.0046 0.0013 -0.0015 -0.0018 -0.0051 -0.0011 0.0007 -0.0045 -0.0055 139. (0.00908) BD*( 1) C 36- H 37 ( 40.61%) 0.6372* C 36 s( 25.30%)p 2.95( 74.57%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.5030 0.0007 -0.0013 0.0001 0.0000 0.0000 -0.6633 -0.0095 0.0030 0.0004 0.5448 -0.0089 -0.0042 0.0002 -0.0926 -0.0128 -0.0017 0.0004 0.0229 0.0006 0.0002 -0.0068 0.0050 0.0006 0.0060 -0.0022 0.0007 -0.0081 0.0039 0.0001 0.0130 0.0010 0.0004 0.0050 0.0009 -0.0042 0.0008 -0.0107 -0.0002 0.0005 0.0004 -0.0016 0.0014 0.0000 -0.0002 0.0068 0.0013 -0.0046 0.0029 -0.0020 -0.0019 -0.0072 0.0000 0.0017 0.0097 0.0042 ( 59.39%) -0.7707* H 37 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.00%) f 0.00( 0.01%) -0.9996 0.0035 0.0000 0.0000 -0.0200 -0.0001 -0.0012 0.0143 -0.0047 0.0018 -0.0033 -0.0028 0.0006 0.0053 0.0019 -0.0008 -0.0001 -0.0002 0.0003 -0.0006 -0.0003 0.0032 0.0012 -0.0011 -0.0035 0.0039 0.0000 -0.0010 -0.0037 -0.0058 140. (0.00379) BD*( 1) C 36- H 38 ( 38.88%) 0.6235* C 36 s( 25.45%)p 2.92( 74.41%)d 0.00( 0.09%) f 0.00( 0.02%)g 0.00( 0.02%) 0.0000 -0.5045 0.0023 -0.0002 0.0001 0.0002 0.0000 -0.0405 -0.0060 -0.0009 0.0001 -0.3844 -0.0154 -0.0030 0.0002 0.7710 -0.0018 -0.0008 -0.0001 -0.0021 0.0011 0.0001 0.0039 -0.0035 0.0004 0.0238 -0.0041 0.0001 0.0061 -0.0029 -0.0010 -0.0152 -0.0024 -0.0004 0.0027 -0.0008 -0.0008 -0.0001 -0.0077 -0.0022 0.0032 -0.0011 0.0007 -0.0002 0.0046 -0.0001 0.0117 0.0000 -0.0034 0.0012 0.0122 0.0054 -0.0012 -0.0015 -0.0049 -0.0018 0.0009 ( 61.12%) -0.7818* H 38 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9996 0.0014 -0.0001 -0.0001 -0.0081 -0.0048 -0.0006 -0.0128 0.0008 -0.0008 0.0184 -0.0063 0.0014 -0.0020 -0.0001 0.0007 0.0002 0.0037 0.0018 0.0010 0.0002 -0.0064 -0.0020 -0.0047 0.0006 0.0076 0.0024 -0.0005 -0.0003 -0.0011 141. (0.00573) BD*( 1) C 36- H 39 ( 38.18%) 0.6179* C 36 s( 26.33%)p 2.79( 73.54%)d 0.00( 0.09%) f 0.00( 0.03%)g 0.00( 0.02%) 0.0000 -0.5131 0.0015 0.0006 0.0003 0.0001 0.0000 0.7440 0.0099 0.0010 0.0001 0.4166 -0.0039 -0.0014 -0.0005 -0.0891 -0.0145 -0.0032 -0.0002 -0.0185 -0.0007 -0.0001 0.0083 -0.0048 -0.0007 0.0061 -0.0012 0.0004 -0.0151 0.0018 0.0005 0.0128 0.0000 0.0002 0.0052 0.0009 0.0028 -0.0011 -0.0120 -0.0003 0.0012 -0.0003 0.0011 -0.0014 0.0029 0.0012 0.0074 0.0012 -0.0049 -0.0034 -0.0017 0.0010 0.0076 0.0008 0.0019 0.0046 -0.0102 ( 61.82%) -0.7862* H 39 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) f 0.00( 0.01%) -0.9997 0.0029 -0.0002 -0.0002 0.0167 -0.0063 0.0007 0.0111 -0.0020 0.0007 -0.0061 -0.0034 -0.0003 -0.0063 -0.0019 0.0002 0.0001 -0.0003 0.0003 -0.0016 -0.0011 0.0024 0.0014 -0.0013 0.0045 0.0035 0.0004 0.0011 -0.0001 -0.0075 142. (0.01366) RY ( 1)Mo 1 s( 1.68%)p 1.26( 2.12%)d55.18( 92.58%) f 1.60( 2.68%)g 0.56( 0.95%) 0.0000 0.0210 -0.0480 0.1149 -0.0287 0.0007 0.0014 0.0000 0.0662 0.0384 0.0305 -0.0110 0.0000 0.0000 -0.0027 0.0032 -0.0016 0.0000 -0.0842 -0.0822 0.0123 0.0161 0.0008 0.0013 -0.0017 0.0002 -0.0047 0.1407 0.0049 -0.0065 -0.0049 0.0610 -0.0030 -0.0001 -0.0009 0.0415 0.0086 -0.0031 0.0738 -0.9454 0.0100 0.0334 -0.0302 0.1170 0.0136 -0.0988 -0.0339 -0.0015 0.0001 -0.0098 -0.0006 -0.0159 0.0012 -0.0023 0.0003 0.0030 -0.0005 0.0149 -0.0217 0.0032 0.0031 -0.0007 0.0003 -0.0900 -0.0202 0.0016 0.0113 0.0082 0.0025 -0.0142 0.0017 -0.0030 -0.0004 0.0046 0.0011 0.0009 0.0001 -0.0219 0.0040 -0.0008 -0.0002 143. (0.00473) RY ( 2)Mo 1 s( 1.77%)p 3.37( 5.98%)d50.76( 90.03%) f 1.10( 1.95%)g 0.15( 0.27%) 0.0000 0.0015 0.1164 0.0645 -0.0024 -0.0032 0.0010 0.0000 0.2218 0.0090 0.0546 -0.0009 0.0000 -0.0140 0.0657 0.0426 -0.0091 0.0000 0.0077 0.0232 -0.0217 0.0015 0.0589 0.7799 0.0788 0.0153 -0.0141 0.1296 -0.0308 0.0053 0.0170 -0.4136 0.0152 -0.0141 0.0068 0.2990 0.0482 -0.0012 0.0047 0.0225 0.0005 0.0103 0.0144 -0.0275 0.0018 -0.0033 -0.0466 -0.0007 0.0186 0.0380 0.0045 -0.0232 0.0003 -0.0006 0.0371 -0.0395 -0.0014 -0.0007 0.0000 -0.0012 0.0529 -0.0908 0.0075 -0.0024 0.0000 -0.0036 0.0065 0.0218 -0.0166 0.0106 -0.0050 -0.0284 -0.0039 0.0027 0.0029 0.0075 -0.0081 0.0208 -0.0021 -0.0070 0.0169 144. (0.00450) RY ( 3)Mo 1 s( 5.92%)p 3.07( 18.16%)d12.37( 73.30%) f 0.40( 2.38%)g 0.04( 0.24%) 0.0000 -0.0002 0.2079 0.1262 -0.0074 -0.0053 0.0018 0.0000 0.3783 0.0075 0.1063 -0.0077 0.0000 0.0271 -0.0338 -0.0145 0.0046 0.0000 0.1275 0.0674 -0.0643 0.0052 -0.0279 -0.3844 -0.0343 -0.0090 -0.0405 0.3270 -0.0630 0.0106 -0.0071 0.1589 -0.0047 0.0068 0.0057 0.6541 0.0768 0.0095 0.0037 0.1031 0.0166 0.0196 0.0127 -0.0684 0.0059 0.0000 -0.1106 -0.0022 -0.0053 -0.0090 -0.0015 -0.0419 0.0008 -0.0016 -0.0225 0.0260 -0.0008 -0.0321 0.0103 -0.0020 -0.0240 0.0438 -0.0035 -0.0223 0.0006 0.0035 0.0198 -0.0104 0.0069 0.0109 -0.0075 0.0118 -0.0003 0.0156 0.0085 -0.0076 0.0054 0.0223 -0.0009 0.0030 -0.0094 145. (0.00324) RY ( 4)Mo 1 s( 1.62%)p 5.61( 9.12%)d46.15( 74.96%) f 7.27( 11.81%)g 1.53( 2.49%) 0.0000 0.0418 -0.0534 0.1019 -0.0136 -0.0328 -0.0007 0.0000 0.0176 0.1144 0.0128 0.0503 0.0000 0.0507 -0.0418 -0.0073 -0.0023 0.0000 -0.2061 -0.1326 0.1030 0.0034 -0.0024 0.1027 0.0092 -0.0013 0.0615 -0.6823 0.0594 0.0046 -0.0256 0.2411 -0.0696 0.0041 0.0078 0.4386 0.0177 -0.0059 0.0179 0.0181 -0.0859 0.0407 -0.0385 0.1947 -0.0085 -0.1023 0.1882 0.0099 0.0154 -0.1316 -0.0049 -0.0201 -0.0027 -0.0088 0.0436 0.0878 -0.0059 -0.0501 -0.0313 0.0073 0.0353 -0.0088 0.0061 -0.0114 0.0072 -0.0425 -0.0425 -0.0040 0.0327 -0.0136 0.0135 0.0057 0.0075 -0.0780 -0.0210 -0.0086 -0.0050 0.1128 -0.0003 -0.0158 -0.0011 146. (0.00296) RY ( 5)Mo 1 s( 0.74%)p13.40( 9.87%)d86.05( 63.41%) f32.26( 23.78%)g 2.99( 2.20%) 0.0000 -0.0178 0.0703 -0.0410 -0.0017 0.0207 0.0002 0.0000 0.0483 -0.0417 -0.0107 -0.0173 0.0000 0.2412 -0.1579 0.0229 -0.0228 0.0000 0.0764 0.0491 -0.0430 -0.0001 -0.0039 0.3491 0.0525 -0.0139 -0.0190 0.2092 -0.0238 0.0017 -0.0670 0.6287 -0.1920 0.0192 -0.0021 -0.1598 -0.0098 -0.0048 -0.0082 0.0366 0.0164 -0.0166 0.0157 -0.1006 0.0040 0.0429 -0.0503 -0.0060 0.0759 -0.3027 -0.0162 -0.0081 -0.0182 0.0024 0.1451 0.2703 -0.0156 0.0254 0.0165 0.0007 0.1622 -0.0527 0.0230 0.0101 0.0072 0.0212 0.0158 0.0053 0.0947 0.0002 0.0004 -0.0459 0.0098 0.0296 0.0078 -0.0282 -0.0142 -0.0523 -0.0029 -0.0725 -0.0045 147. (0.00254) RY ( 6)Mo 1 s( 27.44%)p 1.47( 40.32%)d 0.97( 26.65%) f 0.14( 3.96%)g 0.06( 1.63%) 0.0000 -0.0247 0.5089 -0.1189 -0.0087 0.0243 0.0004 0.0000 0.6180 -0.0202 0.0853 -0.0044 0.0000 -0.0368 0.0039 -0.0015 0.0009 0.0000 -0.0043 -0.0161 -0.1081 0.0156 -0.0035 -0.0670 -0.0092 -0.0014 0.0257 -0.3293 0.0157 -0.0236 0.0045 -0.0301 0.0124 0.0021 0.0254 -0.3651 0.0371 -0.0316 -0.0087 -0.0831 -0.0863 -0.0090 -0.0698 -0.0816 -0.0095 0.0422 0.0806 -0.0074 -0.0108 0.0170 -0.0001 -0.0932 0.0311 -0.0050 -0.0058 -0.0091 0.0002 0.0841 -0.0401 0.0055 -0.0255 0.0097 -0.0024 0.0742 0.0302 0.0170 -0.0073 -0.0203 -0.0055 0.0566 -0.0071 0.0039 0.0017 0.0695 -0.0105 0.0051 0.0020 -0.0138 -0.0246 -0.0055 0.0003 148. (0.00143) RY ( 7)Mo 1 s( 0.20%)p99.99( 68.16%)d32.26( 6.31%) f94.24( 18.44%)g35.18( 6.89%) 0.0000 -0.0007 -0.0139 0.0399 0.0131 -0.0003 0.0000 0.0000 0.0482 -0.0021 -0.0140 -0.0058 0.0000 0.7990 -0.1033 -0.0874 -0.0032 0.0000 -0.1468 -0.0201 0.0206 0.0017 -0.0475 -0.1182 0.1158 -0.0275 0.0007 0.0043 0.0256 -0.0045 0.0076 -0.1387 0.1014 0.0286 -0.0007 -0.0299 0.0056 -0.0028 0.0059 0.0217 -0.0017 0.0136 -0.0028 0.0443 0.0061 -0.0328 0.0143 -0.0017 -0.0038 0.3131 -0.0003 0.0109 0.0203 -0.0015 0.1564 -0.0958 0.0149 -0.0005 -0.0208 0.0045 0.1841 -0.1177 0.0230 -0.0052 -0.0068 -0.0160 -0.0030 0.0713 -0.0284 0.0114 -0.0011 -0.2459 0.0086 -0.0135 -0.0037 -0.0090 -0.0057 -0.0026 -0.0025 -0.0317 -0.0253 149. (0.00135) RY ( 8)Mo 1 s( 5.86%)p11.61( 68.02%)d 2.39( 13.98%) f 1.69( 9.92%)g 0.38( 2.22%) 0.0000 -0.0145 -0.1242 0.1979 0.0573 0.0227 -0.0006 0.0000 0.3084 -0.0470 -0.2310 -0.0324 0.0000 -0.1289 0.0264 -0.0050 0.0013 0.0000 -0.6921 -0.1472 0.1018 -0.0093 0.0053 -0.0099 -0.0273 0.0066 -0.0147 0.2896 0.0619 0.0053 -0.0025 0.0485 -0.0124 -0.0009 -0.0103 -0.1252 0.0531 -0.0015 0.0309 0.1639 -0.0419 0.0156 0.1462 0.0775 0.0058 -0.0946 0.1385 -0.0129 -0.0156 -0.0492 -0.0038 0.1664 0.0822 -0.0015 -0.0397 0.0137 -0.0036 -0.0557 0.0065 -0.0066 -0.0341 0.0146 -0.0021 0.0475 -0.0101 -0.0071 -0.0074 -0.0083 0.0065 0.0351 0.0071 0.0469 0.0023 -0.0852 -0.0058 0.0035 0.0020 -0.0928 0.0052 0.0143 0.0012 150. (0.00101) RY ( 9)Mo 1 s( 7.45%)p 1.96( 14.58%)d 0.86( 6.42%) f 8.01( 59.66%)g 1.60( 11.90%) 0.0000 0.0050 0.0058 0.2150 0.1679 0.0046 -0.0014 0.0000 -0.0365 0.0542 -0.0762 0.0246 0.0000 0.0237 -0.0061 -0.0054 -0.0029 0.0000 0.1856 -0.3143 -0.0319 -0.0148 -0.0015 -0.0063 0.0200 -0.0034 -0.0145 -0.0691 0.0962 0.0105 0.0007 0.0020 -0.0088 0.0063 -0.0018 0.0180 0.0779 -0.0425 -0.0263 -0.1185 -0.1371 -0.0866 0.5061 -0.3212 0.0000 0.4178 0.0176 0.0198 -0.0299 0.0307 0.0014 0.2099 0.0578 0.0046 -0.0143 -0.0017 0.0034 -0.0585 -0.0935 0.0017 0.0032 -0.0189 -0.0001 0.2173 0.0560 0.0319 -0.0795 -0.0053 -0.0036 0.0902 -0.0149 -0.0131 0.0044 -0.1466 -0.0233 -0.0098 -0.0015 0.1740 -0.0122 -0.0095 0.0002 151. (0.00099) RY (10)Mo 1 s( 13.13%)p 3.56( 46.72%)d 0.44( 5.72%) f 2.10( 27.54%)g 0.53( 6.90%) 0.0000 -0.0008 0.3226 0.1510 0.0643 -0.0140 -0.0021 0.0000 -0.3163 0.0576 0.2488 -0.0162 0.0000 -0.0067 0.0000 0.0188 0.0009 0.0000 -0.5133 0.1906 -0.0365 -0.0098 -0.0009 -0.0167 -0.0119 0.0018 0.0054 -0.0826 -0.1683 -0.0154 -0.0009 -0.0061 -0.0223 0.0066 0.0141 -0.0172 0.0242 -0.0398 -0.0092 -0.0105 0.1338 -0.0029 0.1200 -0.2349 0.0079 0.0886 -0.3760 -0.0106 0.0159 -0.0151 -0.0032 -0.1685 -0.0567 0.0011 -0.0244 0.0382 -0.0039 0.0367 -0.1398 0.0179 -0.0173 0.0262 -0.0030 -0.1319 0.0049 0.0011 0.0315 0.0104 0.0074 0.0569 -0.0326 0.0206 -0.0019 0.0643 0.0097 -0.0089 0.0029 0.2026 -0.0178 0.0042 -0.0002 152. (0.00056) RY (11)Mo 1 s( 0.89%)p11.73( 10.47%)d22.00( 19.63%) f68.45( 61.11%)g 8.85( 7.90%) 0.0000 -0.0160 0.0777 -0.0162 0.0392 0.0290 -0.0003 0.0000 -0.0850 -0.1265 -0.0924 -0.0450 0.0000 -0.1606 0.1602 0.0325 -0.0433 0.0000 -0.0709 0.0025 -0.1062 -0.0128 0.0207 0.0608 0.2075 -0.0153 0.0075 -0.0839 -0.0265 0.0005 0.0021 0.3046 0.1645 0.0740 0.0017 0.1000 -0.0172 0.0578 -0.0036 -0.0278 -0.0304 -0.0209 -0.0146 -0.0963 -0.0075 0.0216 -0.0207 -0.0036 -0.1700 0.3698 0.0007 -0.0149 0.0050 0.0037 -0.4086 -0.0995 -0.0202 0.0125 0.1804 -0.0241 0.4064 -0.2392 0.0411 0.0734 -0.0013 0.0336 0.0236 0.0071 -0.0480 -0.0221 -0.0048 0.0005 0.0132 0.1065 0.0124 0.0066 0.0008 -0.2370 0.0126 0.0313 -0.0031 153. (0.00053) RY (12)Mo 1 s( 1.63%)p15.26( 24.93%)d 8.67( 14.17%) f21.33( 34.86%)g14.93( 24.40%) 0.0000 -0.0248 0.0435 0.0703 0.0628 0.0702 0.0033 0.0000 -0.0995 -0.2879 -0.2984 -0.0733 0.0000 0.1123 -0.0814 0.0012 0.0325 0.0000 -0.0988 -0.0462 -0.1700 -0.0313 -0.0106 -0.0265 -0.1156 0.0130 0.0057 -0.1866 -0.1175 0.0126 -0.0002 -0.1637 -0.0700 -0.0341 -0.0011 0.1594 -0.0166 0.1028 0.0012 -0.0816 -0.0453 -0.0271 -0.0383 -0.1974 -0.0010 0.0905 -0.1079 -0.0011 0.0899 -0.1493 -0.0070 0.0018 -0.0524 0.0126 0.1594 0.0471 0.0069 0.1548 0.3743 -0.0375 -0.2026 0.1423 -0.0235 0.1370 -0.0026 0.0439 0.0513 -0.0028 0.0223 -0.0350 -0.0035 -0.0006 -0.0100 0.1459 0.0261 -0.0022 0.0030 -0.4428 0.0229 -0.0170 0.0042 154. (0.00046) RY (13)Mo 1 s( 47.58%)p 0.27( 12.71%)d 0.21( 10.06%) f 0.57( 27.23%)g 0.05( 2.42%) 0.0000 0.0251 0.2246 0.6425 0.1015 0.0408 -0.0021 0.0000 -0.1049 -0.1280 -0.0662 -0.1004 0.0000 -0.0133 0.0001 0.0133 -0.0009 0.0000 0.2235 -0.0774 -0.1699 0.0111 0.0017 0.0106 0.0061 0.0022 0.0004 -0.0335 -0.1267 -0.0144 -0.0014 0.0048 -0.0075 -0.0109 -0.0027 -0.1928 0.1944 0.0026 0.0091 0.0797 -0.0015 0.0379 -0.1652 0.2601 0.0021 -0.1276 -0.0211 -0.0051 0.0459 -0.0023 0.0010 0.0682 0.0129 0.0122 0.0051 -0.0328 0.0053 -0.3859 0.0403 -0.0313 0.0295 0.0031 -0.0009 -0.1045 -0.0324 -0.0591 0.0794 0.0028 0.0011 0.0139 -0.0036 0.0131 -0.0086 0.0032 0.0229 0.0133 -0.0043 0.0312 0.0104 -0.0092 0.0064 155. (0.00038) RY (14)Mo 1 s( 7.95%)p 2.89( 23.00%)d 2.65( 21.06%) f 5.33( 42.35%)g 0.71( 5.65%) 0.0000 -0.0116 0.2622 -0.1022 0.0098 0.0080 -0.0051 0.0000 -0.2343 0.0636 0.1447 -0.0010 0.0000 -0.1740 -0.3334 0.0133 -0.0054 0.0000 -0.0843 -0.0304 0.0109 0.0178 -0.0050 -0.1348 0.1206 -0.0266 0.0196 0.1500 0.1883 -0.0002 0.0077 -0.2267 -0.1910 0.0036 0.0097 0.0479 0.0387 -0.0119 -0.0154 -0.0363 -0.1582 -0.0141 0.0737 -0.0445 -0.0048 -0.1085 0.3488 0.0081 0.0998 -0.1221 0.0004 -0.2061 0.0011 -0.0128 0.1299 -0.0232 0.0221 -0.2050 0.1661 -0.0263 0.3512 -0.0582 0.0108 0.1232 0.0118 0.0602 -0.0530 0.0330 0.0522 0.0058 0.0166 -0.0218 -0.0017 -0.0203 -0.0218 0.0159 -0.0236 -0.0872 0.0105 -0.1428 -0.0187 156. (0.00036) RY (15)Mo 1 s( 5.71%)p 3.47( 19.84%)d 3.67( 20.97%) f 8.35( 47.71%)g 1.01( 5.76%) 0.0000 -0.0101 0.2296 -0.0592 0.0279 0.0009 -0.0062 0.0000 -0.2019 0.0441 0.1303 -0.0144 0.0000 0.1871 0.3164 -0.0395 0.0122 0.0000 -0.0263 -0.0130 -0.0243 0.0141 0.0013 0.1511 -0.1817 0.0285 0.0182 0.1388 0.1526 0.0196 -0.0086 0.2229 0.2054 -0.0145 0.0087 0.0283 0.0320 -0.0122 -0.0156 -0.0109 -0.1221 -0.0165 0.1007 -0.0528 0.0020 -0.1366 0.3385 0.0000 -0.0110 0.1213 0.0032 -0.2413 0.0314 -0.0160 -0.0244 -0.0363 -0.0122 -0.1818 0.0975 -0.0165 -0.4403 0.1309 -0.0269 0.0927 -0.0006 0.0594 -0.0519 0.0107 -0.0598 -0.0082 0.0097 -0.0046 0.0050 -0.0030 -0.0183 -0.0283 0.0261 -0.0703 0.0062 0.1786 0.0153 157. (0.00024) RY (16)Mo 1 s( 14.46%)p 0.73( 10.55%)d 0.42( 6.08%) f 4.45( 64.41%)g 0.31( 4.50%) 0.0000 0.0024 0.3793 -0.0193 0.0171 0.0032 0.0097 0.0000 -0.2274 0.0046 0.0405 0.0132 0.0000 -0.1523 -0.1271 -0.0283 -0.0349 0.0000 -0.0358 -0.0798 0.0356 0.0408 -0.0011 0.0357 -0.0214 0.0163 -0.0024 0.1027 0.1423 -0.0582 0.0072 0.0894 0.0507 0.0288 -0.0040 0.0776 0.0139 -0.0504 0.0101 0.0179 -0.0353 0.0524 -0.2248 0.1656 -0.0189 0.0946 0.0671 0.0114 -0.1335 0.1671 -0.0021 0.5007 0.1200 0.0110 0.2204 0.0142 0.0118 0.4097 0.0241 0.0262 -0.1357 -0.0692 -0.0041 -0.0543 0.0277 -0.0690 0.0133 0.0196 0.0023 0.0176 0.0069 -0.1556 0.0141 -0.0764 -0.0106 -0.0574 0.0020 0.0134 -0.0273 -0.0044 -0.0305 158. (0.00022) RY (17)Mo 1 s( 4.21%)p 5.18( 21.81%)d 1.28( 5.39%) f13.44( 56.52%)g 2.87( 12.08%) 0.0000 0.0019 0.2032 -0.0243 0.0117 -0.0010 0.0047 0.0000 -0.1143 -0.0040 0.0200 -0.0138 0.0000 0.3178 0.3098 0.0507 0.0618 0.0000 0.0131 -0.0161 0.0124 0.0220 0.0032 -0.0540 0.0229 -0.0202 0.0005 0.0513 0.0973 -0.0295 -0.0151 -0.1441 -0.0971 -0.0652 -0.0028 0.0314 -0.0253 -0.0205 0.0031 -0.0074 0.0040 0.0149 -0.0420 0.0833 -0.0031 -0.0234 0.0882 0.0065 0.2132 -0.3672 0.0080 0.2567 0.0877 -0.0003 -0.4316 -0.0215 -0.0182 0.2212 -0.0334 0.0266 0.2092 0.1122 0.0058 0.0081 0.0065 -0.0351 -0.0097 -0.0517 -0.0236 0.0289 0.0077 0.3063 -0.0281 -0.0329 -0.0087 0.1148 -0.0071 -0.0076 -0.0222 0.0434 0.0621 159. (0.00015) RY (18)Mo 1 s( 10.11%)p 1.13( 11.38%)d 0.50( 5.07%) f 6.64( 67.11%)g 0.63( 6.33%) 0.0000 -0.0063 0.0156 0.3166 0.0215 -0.0081 0.0016 0.0000 -0.0316 -0.0128 -0.2204 0.0216 0.0000 -0.0601 -0.0153 -0.0603 0.0232 0.0000 0.1197 0.1498 -0.1356 0.0197 0.0030 -0.0042 0.0429 -0.0154 0.0123 0.0080 -0.0619 0.1145 0.0010 0.0247 -0.0230 0.0048 0.0067 -0.0157 -0.1629 0.0386 -0.0047 0.0264 0.0188 -0.0306 0.2669 -0.0795 0.0252 -0.3891 0.2421 -0.0160 -0.0703 0.0154 0.0147 -0.1998 0.0321 -0.0215 0.1072 -0.1039 0.0236 0.5211 -0.1895 0.0541 0.0503 0.0009 0.0072 0.0187 -0.0190 0.0150 -0.0294 -0.0395 0.0015 -0.0970 0.0498 -0.0123 0.0002 0.1017 -0.0282 0.1366 -0.0125 0.1268 -0.0390 0.0011 -0.0182 160. (0.00011) RY (19)Mo 1 s( 0.53%)p42.28( 22.24%)d20.73( 10.91%) f93.42( 49.15%)g32.65( 17.17%) 0.0000 -0.0006 0.0011 0.0714 -0.0114 0.0051 0.0020 0.0000 -0.0146 0.0210 -0.0423 -0.0061 0.0000 0.0235 0.2585 0.2166 -0.3207 0.0000 0.0169 0.0445 -0.0232 -0.0030 -0.0176 -0.1464 -0.0600 0.0774 0.0025 -0.0001 0.0260 -0.0094 0.0065 -0.1778 -0.2060 0.0212 0.0008 -0.0072 -0.0348 -0.0038 -0.0025 -0.0072 -0.0325 -0.0048 -0.0019 -0.0329 -0.0045 -0.0581 0.0573 0.0023 -0.0455 -0.1072 0.0069 -0.0390 -0.0175 -0.0005 -0.0418 0.3733 -0.0338 0.0218 -0.0202 0.0085 -0.1004 -0.5580 0.0597 0.0237 0.0066 -0.0241 -0.0027 0.0117 0.0912 -0.0285 0.0167 -0.1819 0.0215 0.0208 0.0018 -0.2858 -0.0462 -0.0087 -0.0031 0.2056 -0.0288 161. (0.00010) RY (20)Mo 1 s( 2.22%)p11.19( 24.86%)d 9.28( 20.63%) f13.90( 30.88%)g 9.64( 21.42%) 162. (0.00009) RY (21)Mo 1 s( 0.85%)p16.16( 13.81%)d 6.05( 5.17%) f46.98( 40.14%)g46.85( 40.03%) 163. (0.00007) RY (22)Mo 1 s( 0.63%)p16.47( 10.35%)d13.55( 8.51%) f90.58( 56.93%)g37.51( 23.58%) 164. (0.00007) RY (23)Mo 1 s( 8.21%)p 3.37( 27.69%)d 0.73( 5.98%) f 2.17( 17.80%)g 4.91( 40.31%) 165. (0.00004) RY (24)Mo 1 s( 2.64%)p12.64( 33.35%)d 6.47( 17.07%) f 9.05( 23.88%)g 8.74( 23.06%) 166. (0.00004) RY (25)Mo 1 s( 12.61%)p 2.14( 26.92%)d 1.59( 19.98%) f 2.07( 26.16%)g 1.14( 14.32%) 167. (0.00003) RY (26)Mo 1 s( 1.96%)p 8.25( 16.15%)d 6.03( 11.81%) f13.81( 27.04%)g21.99( 43.04%) 168. (0.00003) RY (27)Mo 1 s( 1.19%)p11.26( 13.39%)d33.74( 40.11%) f22.89( 27.21%)g15.22( 18.09%) 169. (0.00003) RY (28)Mo 1 s( 3.56%)p 3.31( 11.79%)d10.47( 37.27%) f 7.40( 26.32%)g 5.92( 21.07%) 170. (0.00002) RY (29)Mo 1 s( 3.21%)p 0.92( 2.96%)d10.75( 34.55%) f10.72( 34.45%)g 7.73( 24.83%) 171. (0.00002) RY (30)Mo 1 s( 12.93%)p 2.52( 32.57%)d 0.53( 6.86%) f 1.98( 25.56%)g 1.71( 22.08%) 172. (0.00002) RY (31)Mo 1 s( 2.57%)p 6.76( 17.35%)d 3.09( 7.92%) f12.59( 32.29%)g15.54( 39.87%) 173. (0.00001) RY (32)Mo 1 s( 7.67%)p 2.74( 21.00%)d 2.85( 21.88%) f 4.71( 36.14%)g 1.73( 13.30%) 174. (0.00001) RY (33)Mo 1 s( 1.35%)p11.80( 15.95%)d 6.09( 8.24%) f26.54( 35.90%)g28.51( 38.55%) 175. (0.00001) RY (34)Mo 1 s( 0.91%)p40.98( 37.12%)d14.10( 12.77%) f29.63( 26.84%)g24.68( 22.35%) 176. (0.00001) RY (35)Mo 1 s( 10.67%)p 1.47( 15.69%)d 3.05( 32.59%) f 2.56( 27.34%)g 1.28( 13.71%) 177. (0.00001) RY (36)Mo 1 s( 11.31%)p 1.08( 12.20%)d 2.67( 30.23%) f 1.77( 20.04%)g 2.32( 26.22%) 178. (0.00001) RY (37)Mo 1 s( 4.22%)p 2.89( 12.19%)d 1.71( 7.23%) f12.76( 53.88%)g 5.32( 22.48%) 179. (0.00001) RY (38)Mo 1 s( 3.14%)p 3.84( 12.05%)d 9.47( 29.74%) f12.11( 38.01%)g 5.43( 17.06%) 180. (0.00000) RY (39)Mo 1 s( 9.33%)p 0.57( 5.30%)d 0.13( 1.22%) f 4.80( 44.73%)g 4.23( 39.42%) 181. (0.00000) RY (40)Mo 1 s( 7.01%)p 1.82( 12.74%)d 0.91( 6.35%) f 3.06( 21.47%)g 7.48( 52.44%) 182. (0.00000) RY (41)Mo 1 s( 19.04%)p 0.15( 2.94%)d 0.21( 4.02%) f 1.11( 21.16%)g 2.77( 52.83%) 183. (0.00000) RY (42)Mo 1 s( 0.68%)p 2.61( 1.77%)d 5.09( 3.45%) f67.40( 45.63%)g71.62( 48.48%) 184. (0.00000) RY (43)Mo 1 s( 2.80%)p 1.25( 3.51%)d 8.35( 23.37%) f11.77( 32.95%)g13.34( 37.36%) 185. (0.00000) RY (44)Mo 1 s( 3.16%)p 0.62( 1.94%)d 2.35( 7.44%) f17.86( 56.39%)g 9.84( 31.07%) 186. (0.00000) RY (45)Mo 1 s( 9.75%)p 0.69( 6.70%)d 0.89( 8.68%) f 4.14( 40.30%)g 3.55( 34.57%) 187. (0.00000) RY (46)Mo 1 s( 7.82%)p 2.21( 17.28%)d 1.82( 14.21%) f 4.97( 38.83%)g 2.80( 21.87%) 188. (0.00000) RY (47)Mo 1 s( 6.40%)p 2.09( 13.38%)d 5.79( 37.06%) f 3.96( 25.35%)g 2.78( 17.81%) 189. (0.00000) RY (48)Mo 1 s( 11.13%)p 0.85( 9.51%)d 1.11( 12.32%) f 2.83( 31.51%)g 3.19( 35.53%) 190. (0.00000) RY (49)Mo 1 s( 3.34%)p 3.00( 10.03%)d 5.59( 18.67%) f10.76( 35.92%)g 9.59( 32.04%) 191. (0.00000) RY (50)Mo 1 s( 11.23%)p 0.27( 2.99%)d 1.29( 14.46%) f 2.88( 32.36%)g 3.47( 38.96%) 192. (0.00000) RY (51)Mo 1 s( 15.51%)p 0.99( 15.28%)d 2.17( 33.68%) f 0.75( 11.68%)g 1.54( 23.86%) 193. (0.00000) RY (52)Mo 1 s( 6.87%)p 3.00( 20.60%)d 2.44( 16.78%) f 3.34( 22.99%)g 4.77( 32.76%) 194. (0.00000) RY (53)Mo 1 s( 10.67%)p 1.66( 17.69%)d 2.65( 28.24%) f 0.90( 9.58%)g 3.17( 33.82%) 195. (0.00000) RY (54)Mo 1 s( 6.10%)p 5.29( 32.31%)d 2.84( 17.35%) f 1.92( 11.71%)g 5.33( 32.54%) 196. (0.00000) RY (55)Mo 1 s( 0.55%)p15.74( 8.63%)d19.24( 10.56%) f62.63( 34.37%)g83.64( 45.89%) 197. (0.00000) RY (56)Mo 1 s( 8.00%)p 4.84( 38.71%)d 1.04( 8.36%) f 1.64( 13.15%)g 3.97( 31.78%) 198. (0.00000) RY (57)Mo 1 s( 3.41%)p 8.37( 28.53%)d 5.97( 20.35%) f 7.85( 26.76%)g 6.14( 20.95%) 199. (0.00000) RY (58)Mo 1 s( 1.69%)p 7.53( 12.73%)d20.63( 34.86%) f10.12( 17.10%)g19.89( 33.62%) 200. (0.00000) RY (59)Mo 1 s( 2.96%)p 2.26( 6.68%)d 7.41( 21.95%) f10.26( 30.39%)g12.83( 38.01%) 201. (0.00000) RY (60)Mo 1 s( 14.32%)p 1.21( 17.36%)d 0.96( 13.73%) f 2.05( 29.31%)g 1.77( 25.28%) 202. (0.00000) RY (61)Mo 1 s( 4.55%)p 1.28( 5.82%)d 8.92( 40.54%) f 4.01( 18.22%)g 6.79( 30.87%) 203. (0.00000) RY (62)Mo 1 s( 5.37%)p 2.30( 12.33%)d 7.07( 38.00%) f 3.00( 16.11%)g 5.25( 28.19%) 204. (0.00000) RY (63)Mo 1 s( 23.64%)p 0.56( 13.20%)d 0.90( 21.38%) f 0.45( 10.66%)g 1.32( 31.12%) 205. (0.00000) RY (64)Mo 1 s( 2.03%)p 6.63( 13.48%)d19.77( 40.21%) f 6.51( 13.25%)g15.26( 31.04%) 206. (0.00000) RY (65)Mo 1 s( 1.46%)p 2.66( 3.89%)d24.94( 36.50%) f17.53( 25.67%)g22.18( 32.47%) 207. (0.00001) RY (66)Mo 1 s( 4.16%)p10.55( 43.87%)d 4.93( 20.51%) f 6.29( 26.18%)g 1.27( 5.28%) 208. (0.00001) RY (67)Mo 1 s( 10.90%)p 1.68( 18.32%)d 1.23( 13.35%) f 3.20( 34.83%)g 2.07( 22.60%) 209. (0.00000) RY (68)Mo 1 s( 14.27%)p 0.04( 0.61%)d 0.12( 1.69%) f 5.10( 72.83%)g 0.74( 10.60%) 210. (0.00000) RY (69)Mo 1 s( 17.75%)p 0.02( 0.44%)d 0.13( 2.23%) f 0.48( 8.47%)g 4.01( 71.11%) 211. (0.00000) RY (70)Mo 1 s( 3.30%)p 0.85( 2.80%)d 1.04( 3.42%) f 3.67( 12.11%)g23.74( 78.37%) 212. (0.00000) RY (71)Mo 1 s( 0.57%)p 1.09( 0.62%)d 2.53( 1.43%) f13.11( 7.44%)g99.99( 89.94%) 213. (0.00935) RY ( 1) S 2 s( 17.97%)p 1.69( 30.42%)d 2.84( 51.00%) f 0.03( 0.50%)g 0.01( 0.11%) 0.0000 0.0000 -0.0087 0.4234 0.0185 -0.0012 0.0005 0.0000 0.0000 0.0000 0.0746 0.1780 0.0316 -0.0035 0.0003 0.0000 -0.0234 -0.5137 -0.0024 0.0144 -0.0001 0.0000 -0.0095 0.0308 -0.0149 0.0014 0.0000 0.2593 0.0302 0.0067 -0.0016 -0.1892 -0.0594 -0.0004 -0.0002 0.0092 0.0004 -0.0019 0.0005 0.5829 0.1257 0.0010 -0.0003 -0.2119 0.0419 -0.0144 0.0012 0.0041 -0.0056 -0.0042 0.0046 -0.0103 0.0072 0.0166 -0.0046 -0.0142 -0.0109 -0.0248 -0.0192 0.0278 0.0487 0.0051 0.0158 0.0018 -0.0160 -0.0044 -0.0100 -0.0118 0.0004 0.0189 214. (0.00255) RY ( 2) S 2 s( 0.16%)p18.98( 3.04%)d99.99( 94.81%) f10.80( 1.73%)g 1.66( 0.27%) 0.0000 0.0000 -0.0059 0.0377 -0.0118 -0.0025 0.0012 -0.0001 0.0000 0.0000 -0.0359 -0.1092 0.0021 0.0009 -0.0005 0.0000 -0.0080 0.1242 0.0254 -0.0144 0.0003 0.0000 0.0051 -0.0159 0.0124 -0.0190 0.0004 0.5508 -0.0350 0.0052 -0.0038 0.7259 0.0630 -0.0083 -0.0022 -0.1444 0.0271 -0.0038 0.0006 0.0321 -0.0140 -0.0129 -0.0015 -0.2869 -0.0841 0.0077 0.0017 0.0212 0.0259 0.0295 0.0424 0.0025 -0.0119 -0.0316 -0.0418 0.0314 0.0476 -0.0360 -0.0435 -0.0462 -0.0448 0.0273 -0.0205 0.0070 -0.0227 -0.0073 0.0149 -0.0159 0.0130 0.0153 215. (0.00148) RY ( 3) S 2 s( 28.75%)p 1.49( 42.71%)d 0.93( 26.63%) f 0.06( 1.81%)g 0.00( 0.10%) 0.0000 0.0000 -0.0122 0.5361 0.0044 -0.0028 -0.0009 0.0003 0.0000 0.0000 0.0710 -0.4667 -0.0058 0.0148 -0.0005 0.0000 0.0110 0.2489 0.0289 0.0068 0.0002 0.0000 -0.0141 -0.3752 -0.0043 -0.0020 0.0005 -0.4069 -0.1647 0.0367 -0.0009 0.1034 0.0296 -0.0230 -0.0006 -0.0051 0.0298 -0.0165 0.0017 0.1453 0.1417 -0.0059 0.0004 -0.0938 -0.0947 0.0002 0.0002 -0.0078 0.0207 -0.0214 0.0484 0.0097 -0.0192 -0.0130 -0.0187 0.0092 -0.0332 0.0559 -0.0115 0.0033 0.0968 0.0080 0.0022 -0.0089 -0.0127 0.0124 -0.0021 0.0101 0.0035 -0.0199 216. (0.00117) RY ( 4) S 2 s( 32.93%)p 1.35( 44.31%)d 0.66( 21.77%) f 0.03( 0.95%)g 0.00( 0.04%) 0.0000 0.0000 0.0035 0.5729 0.0327 -0.0038 -0.0032 -0.0001 -0.0002 0.0000 -0.0112 0.3423 0.1748 0.0075 0.0003 0.0000 0.0069 0.4636 0.2030 0.0266 -0.0001 0.0000 0.0117 0.1855 -0.0612 -0.0003 -0.0002 0.2420 0.1187 0.0220 -0.0040 -0.2242 0.0501 -0.0077 0.0018 -0.0538 -0.0005 -0.0043 0.0015 -0.2569 -0.1231 -0.0085 0.0026 0.0651 -0.0560 -0.0121 0.0007 0.0380 -0.0014 -0.0122 -0.0403 -0.0046 -0.0212 0.0058 0.0279 -0.0368 -0.0059 0.0098 -0.0419 -0.0367 -0.0215 0.0000 0.0086 0.0080 0.0102 -0.0084 -0.0022 0.0023 -0.0077 -0.0017 217. (0.00071) RY ( 5) S 2 s( 0.58%)p83.09( 48.54%)d83.61( 48.84%) f 3.45( 2.01%)g 0.05( 0.03%) 0.0000 0.0000 -0.0031 0.0710 -0.0246 0.0138 0.0003 -0.0003 -0.0003 0.0000 0.0462 0.0069 -0.0809 -0.0094 -0.0017 0.0000 -0.0094 0.0891 0.0128 0.0021 -0.0007 0.0000 -0.0019 0.6685 0.1458 0.0117 -0.0008 -0.4054 0.1947 -0.0185 -0.0034 0.2272 0.0177 0.0204 0.0010 0.2548 0.1035 0.0180 -0.0012 0.0928 -0.0292 0.0030 -0.0023 -0.3678 0.1118 -0.0094 0.0086 0.0582 -0.0350 0.0258 -0.0250 -0.0501 -0.0279 0.0437 -0.0321 -0.0513 0.0409 0.0375 -0.0041 0.0390 0.0277 0.0017 0.0033 0.0092 0.0050 -0.0034 0.0025 0.0087 0.0073 0.0004 218. (0.00043) RY ( 6) S 2 s( 0.96%)p38.02( 36.55%)d62.62( 60.19%) f 2.10( 2.02%)g 0.28( 0.27%) 0.0000 0.0000 0.0182 0.0704 0.0657 -0.0038 0.0002 -0.0004 -0.0001 0.0000 -0.0080 0.5014 -0.0239 0.0083 0.0009 0.0000 0.0198 -0.1056 0.0430 0.0108 0.0010 0.0000 0.0175 -0.3058 0.0721 -0.0288 0.0001 -0.3896 0.4230 -0.0390 0.0149 0.3557 -0.0615 -0.0027 0.0006 -0.3413 0.0284 -0.0164 0.0021 0.0466 -0.0912 0.0098 -0.0127 0.0959 -0.0407 -0.0064 -0.0008 -0.0390 0.0492 0.0610 0.0060 0.0036 0.0165 -0.0268 -0.0008 0.0424 -0.0103 -0.0663 0.0203 0.0604 -0.0341 -0.0061 -0.0345 -0.0006 0.0084 -0.0041 0.0121 -0.0252 -0.0147 0.0204 219. (0.00024) RY ( 7) S 2 s( 0.85%)p26.22( 22.22%)d81.28( 68.89%) f 9.43( 7.99%)g 0.06( 0.05%) 0.0000 0.0000 0.0056 -0.0608 0.0636 0.0265 -0.0015 0.0008 0.0003 0.0000 -0.0123 0.1769 -0.1797 -0.0212 0.0007 0.0000 0.0207 0.1766 -0.1323 0.0097 -0.0005 0.0000 0.0074 0.2904 0.1557 0.0107 -0.0016 -0.0269 -0.3403 0.0047 0.0053 0.0316 -0.0477 -0.0128 -0.0067 -0.3208 0.3018 -0.0050 0.0029 0.2701 0.2526 0.0317 0.0042 0.3164 -0.3680 0.0335 -0.0179 0.0712 -0.0230 -0.1464 0.0515 0.0728 -0.0019 -0.0967 0.0380 -0.0176 -0.0033 0.1483 0.0016 -0.0135 0.1080 0.0036 0.0085 -0.0044 -0.0077 -0.0039 -0.0148 -0.0054 -0.0005 0.0088 220. (0.00019) RY ( 8) S 2 s( 4.01%)p 5.57( 22.34%)d15.80( 63.35%) f 2.42( 9.71%)g 0.15( 0.58%) 0.0000 0.0000 -0.0122 -0.1104 0.1605 0.0441 0.0070 -0.0002 0.0004 0.0000 0.0045 -0.1478 -0.2227 -0.0605 0.0010 0.0000 -0.0118 0.2776 -0.1914 0.0344 -0.0008 0.0000 0.0098 -0.0676 0.1685 0.0140 0.0015 0.0967 0.2200 -0.0758 -0.0005 -0.2968 -0.3508 0.0019 -0.0009 -0.4063 -0.0742 0.0111 0.0016 0.0423 0.0096 0.0401 0.0046 -0.3949 0.1585 -0.0596 0.0039 0.0406 -0.0300 -0.0765 -0.0115 -0.1195 0.0187 -0.1327 0.1250 -0.0147 0.0009 0.0413 -0.0924 0.1499 -0.0883 -0.0240 0.0176 0.0131 0.0321 -0.0294 -0.0231 -0.0195 -0.0094 0.0433 221. (0.00017) RY ( 9) S 2 s( 0.43%)p67.42( 29.30%)d99.99( 55.52%) f33.17( 14.41%)g 0.77( 0.33%) 0.0000 0.0000 0.0083 -0.0064 0.0595 0.0263 -0.0019 0.0001 0.0000 0.0000 -0.0373 0.3978 0.0993 -0.0153 0.0011 0.0000 -0.0134 0.0390 -0.2361 0.0081 -0.0015 0.0000 -0.0017 -0.2462 0.0546 0.0473 -0.0009 -0.0129 -0.1461 -0.0177 -0.0049 0.0948 -0.1752 0.0125 -0.0110 0.4057 -0.0113 0.0324 -0.0042 -0.2518 0.4506 0.0170 0.0256 -0.2410 0.0439 -0.0103 0.0041 0.1264 -0.0602 -0.2955 0.0681 -0.0480 -0.0391 -0.0915 -0.0031 -0.0277 0.0178 0.0826 -0.0635 0.0142 0.0907 -0.0053 0.0506 0.0050 -0.0132 -0.0060 0.0022 -0.0132 -0.0156 0.0101 222. (0.00009) RY (10) S 2 s( 0.66%)p33.35( 21.99%)d99.99( 67.10%) f15.06( 9.93%)g 0.50( 0.33%) 223. (0.00007) RY (11) S 2 s( 4.83%)p12.55( 60.56%)d 5.40( 26.04%) f 1.62( 7.80%)g 0.16( 0.78%) 224. (0.00006) RY (12) S 2 s( 7.00%)p 4.61( 32.26%)d 7.70( 53.93%) f 0.92( 6.47%)g 0.05( 0.33%) 225. (0.00005) RY (13) S 2 s( 1.12%)p12.63( 14.18%)d39.52( 44.38%) f35.83( 40.23%)g 0.08( 0.08%) 226. (0.00003) RY (14) S 2 s( 2.59%)p12.80( 33.10%)d 6.05( 15.65%) f18.33( 47.40%)g 0.49( 1.26%) 227. (0.00003) RY (15) S 2 s( 3.00%)p 3.03( 9.10%)d13.86( 41.58%) f15.35( 46.03%)g 0.10( 0.30%) 228. (0.00002) RY (16) S 2 s( 6.27%)p 2.77( 17.39%)d 6.15( 38.56%) f 5.63( 35.33%)g 0.39( 2.45%) 229. (0.00001) RY (17) S 2 s( 4.24%)p 1.03( 4.37%)d 2.59( 10.96%) f18.30( 77.57%)g 0.67( 2.86%) 230. (0.00001) RY (18) S 2 s( 13.76%)p 1.74( 23.89%)d 2.06( 28.38%) f 2.28( 31.31%)g 0.19( 2.66%) 231. (0.00001) RY (19) S 2 s( 9.68%)p 0.99( 9.55%)d 2.22( 21.49%) f 5.91( 57.20%)g 0.21( 2.08%) 232. (0.00001) RY (20) S 2 s( 18.33%)p 0.24( 4.43%)d 2.13( 39.01%) f 2.00( 36.75%)g 0.08( 1.48%) 233. (0.00001) RY (21) S 2 s( 1.82%)p11.83( 21.52%)d 9.41( 17.12%) f29.43( 53.54%)g 3.30( 6.00%) 234. (0.00000) RY (22) S 2 s( 1.83%)p 6.40( 11.70%)d 8.26( 15.09%) f 9.65( 17.64%)g29.39( 53.74%) 235. (0.00000) RY (23) S 2 s( 1.30%)p 4.93( 6.42%)d33.54( 43.66%) f18.56( 24.16%)g18.80( 24.47%) 236. (0.00000) RY (24) S 2 s( 15.78%)p 0.35( 5.52%)d 0.82( 13.00%) f 2.41( 38.02%)g 1.75( 27.67%) 237. (0.00000) RY (25) S 2 s( 3.87%)p 1.81( 7.00%)d 7.55( 29.22%) f 4.28( 16.56%)g11.20( 43.36%) 238. (0.00000) RY (26) S 2 s( 7.76%)p 3.85( 29.89%)d 2.65( 20.57%) f 1.61( 12.46%)g 3.78( 29.33%) 239. (0.00000) RY (27) S 2 s( 3.63%)p 2.26( 8.22%)d 6.14( 22.31%) f 9.22( 33.51%)g 8.90( 32.33%) 240. (0.00000) RY (28) S 2 s( 10.34%)p 1.43( 14.76%)d 2.21( 22.86%) f 2.10( 21.68%)g 2.93( 30.36%) 241. (0.00000) RY (29) S 2 s( 1.08%)p22.44( 24.29%)d20.36( 22.04%) f23.42( 25.35%)g25.16( 27.23%) 242. (0.00000) RY (30) S 2 s( 0.92%)p14.07( 12.88%)d49.25( 45.10%) f31.99( 29.29%)g12.90( 11.81%) 243. (0.00000) RY (31) S 2 s( 1.89%)p15.59( 29.48%)d 7.53( 14.24%) f24.93( 47.14%)g 3.84( 7.26%) 244. (0.00000) RY (32) S 2 s( 0.95%)p 9.22( 8.72%)d45.11( 42.69%) f25.85( 24.47%)g24.49( 23.18%) 245. (0.00000) RY (33) S 2 s( 6.80%)p 2.42( 16.47%)d 8.14( 55.37%) f 2.52( 17.15%)g 0.62( 4.21%) 246. (0.00000) RY (34) S 2 s( 2.53%)p 7.88( 19.95%)d22.52( 57.03%) f 5.57( 14.10%)g 2.52( 6.38%) 247. (0.00000) RY (35) S 2 s( 0.31%)p53.90( 16.85%)d99.99( 36.35%) f99.99( 38.46%)g25.65( 8.02%) 248. (0.00000) RY (36) S 2 s( 7.55%)p 2.73( 20.63%)d 7.59( 57.27%) f 1.76( 13.26%)g 0.17( 1.30%) 249. (0.00000) RY (37) S 2 s( 3.08%)p 3.00( 9.25%)d14.25( 43.87%) f12.82( 39.49%)g 1.40( 4.31%) 250. (0.00000) RY (38) S 2 s( 3.15%)p 2.64( 8.30%)d 9.31( 29.31%) f13.46( 42.33%)g 5.37( 16.91%) 251. (0.00000) RY (39) S 2 s( 1.42%)p 7.04( 9.96%)d33.70( 47.69%) f23.92( 33.85%)g 5.01( 7.09%) 252. (0.00000) RY (40) S 2 s( 13.37%)p 1.34( 17.95%)d 2.30( 30.79%) f 2.51( 33.53%)g 0.33( 4.37%) 253. (0.00000) RY (41) S 2 s( 3.87%)p 2.16( 8.36%)d 4.22( 16.34%) f17.47( 67.63%)g 0.98( 3.79%) 254. (0.00000) RY (42) S 2 s( 15.68%)p 0.78( 12.28%)d 0.48( 7.51%) f 3.87( 60.63%)g 0.25( 3.89%) 255. (0.00000) RY (43) S 2 s( 98.74%)p 0.01( 0.95%)d 0.00( 0.19%) f 0.00( 0.08%)g 0.00( 0.03%) 256. (0.00000) RY (44) S 2 s( 97.10%)p 0.02( 2.20%)d 0.01( 0.53%) f 0.00( 0.09%)g 0.00( 0.08%) 257. (0.00000) RY (45) S 2 s( 1.42%)p66.49( 94.74%)d 1.91( 2.73%) f 0.19( 0.27%)g 0.58( 0.83%) 258. (0.00000) RY (46) S 2 s( 11.59%)p 5.16( 59.77%)d 2.09( 24.17%) f 0.19( 2.18%)g 0.20( 2.29%) 259. (0.00000) RY (47) S 2 s( 3.86%)p 6.17( 23.83%)d 7.93( 30.61%) f 2.35( 9.06%)g 8.45( 32.65%) 260. (0.00000) RY (48) S 2 s( 1.16%)p41.43( 48.23%)d16.18( 18.83%) f 3.76( 4.37%)g23.54( 27.40%) 261. (0.00000) RY (49) S 2 s( 48.64%)p 0.37( 17.91%)d 0.51( 24.98%) f 0.02( 0.99%)g 0.15( 7.48%) 262. (0.00000) RY (50) S 2 s( 9.47%)p 3.50( 33.10%)d 2.05( 19.39%) f 0.79( 7.49%)g 3.23( 30.55%) 263. (0.00000) RY (51) S 2 s( 11.98%)p 0.60( 7.19%)d 2.54( 30.39%) f 1.06( 12.68%)g 3.15( 37.76%) 264. (0.00000) RY (52) S 2 s( 1.54%)p 2.01( 3.10%)d26.44( 40.72%) f 6.48( 9.98%)g28.99( 44.66%) 265. (0.00000) RY (53) S 2 s( 0.62%)p14.78( 9.10%)d64.47( 39.72%) f52.36( 32.27%)g29.68( 18.29%) 266. (0.00000) RY (54) S 2 s( 6.77%)p 1.49( 10.06%)d 8.06( 54.55%) f 1.76( 11.89%)g 2.47( 16.74%) 267. (0.00000) RY (55) S 2 s( 1.43%)p 2.76( 3.96%)d21.54( 30.85%) f12.08( 17.31%)g32.42( 46.44%) 268. (0.00000) RY (56) S 2 s( 6.43%)p 0.63( 4.06%)d 3.20( 20.56%) f 4.94( 31.77%)g 5.78( 37.18%) 269. (0.00000) RY (57) S 2 s( 11.01%)p 0.74( 8.13%)d 2.13( 23.47%) f 3.15( 34.64%)g 2.07( 22.75%) 270. (0.00000) RY (58) S 2 s( 0.56%)p15.68( 8.71%)d28.00( 15.55%) f15.23( 8.46%)g99.99( 66.72%) 271. (0.00000) RY (59) S 2 s( 2.59%)p 9.37( 24.24%)d10.09( 26.13%) f13.09( 33.88%)g 5.08( 13.16%) 272. (0.00000) RY (60) S 2 s( 16.18%)p 0.15( 2.38%)d 1.30( 21.01%) f 1.25( 20.20%)g 2.49( 40.23%) 273. (0.00000) RY (61) S 2 s( 1.54%)p 6.15( 9.49%)d 4.47( 6.90%) f13.44( 20.73%)g39.77( 61.34%) 274. (0.00951) RY ( 1) S 3 s( 20.97%)p 1.40( 29.37%)d 2.34( 49.02%) f 0.03( 0.53%)g 0.01( 0.11%) 0.0000 0.0000 -0.0087 0.4575 0.0188 -0.0002 0.0002 0.0000 0.0000 0.0000 0.0772 0.1776 0.0416 -0.0042 0.0001 0.0000 0.0226 0.5009 0.0025 -0.0141 0.0001 0.0000 -0.0058 0.0503 -0.0170 0.0011 0.0000 -0.2430 -0.0261 -0.0074 0.0022 -0.1766 -0.0614 -0.0006 0.0000 -0.0187 -0.0161 0.0041 -0.0008 0.5712 0.1318 0.0019 -0.0002 -0.2222 0.0394 -0.0152 0.0016 0.0032 -0.0050 -0.0016 0.0055 0.0108 -0.0056 0.0162 -0.0088 0.0176 0.0103 -0.0262 -0.0190 -0.0307 -0.0479 0.0057 0.0145 -0.0010 -0.0159 0.0048 -0.0102 0.0124 0.0013 -0.0180 275. (0.00249) RY ( 2) S 3 s( 0.01%)p99.99( 2.66%)d99.99( 95.31%) f99.99( 1.74%)g18.81( 0.28%) 0.0000 0.0000 0.0061 -0.0027 0.0100 0.0016 -0.0010 0.0001 0.0000 0.0000 0.0337 0.1164 0.0177 0.0004 0.0006 0.0000 -0.0077 0.1008 0.0253 -0.0136 0.0004 0.0000 -0.0037 0.0028 -0.0166 0.0156 -0.0004 0.5606 -0.0267 0.0026 -0.0035 -0.7339 -0.0729 0.0101 0.0019 -0.1208 0.0184 -0.0037 0.0004 -0.0397 0.0157 0.0105 0.0009 0.2675 0.0742 -0.0072 -0.0018 -0.0194 -0.0309 -0.0178 -0.0393 0.0104 -0.0130 0.0356 0.0453 0.0241 0.0492 0.0362 0.0429 -0.0484 -0.0462 -0.0260 0.0234 0.0083 0.0218 -0.0093 -0.0162 -0.0152 -0.0132 0.0157 276. (0.00151) RY ( 3) S 3 s( 31.91%)p 1.34( 42.63%)d 0.74( 23.66%) f 0.05( 1.70%)g 0.00( 0.10%) 0.0000 0.0000 -0.0112 0.5648 0.0053 -0.0029 -0.0010 0.0002 0.0000 0.0000 0.0667 -0.4177 0.0063 0.0158 -0.0003 0.0000 -0.0120 -0.2706 -0.0422 -0.0063 -0.0002 0.0000 -0.0103 -0.4144 0.0008 -0.0003 0.0005 0.3817 0.1589 -0.0361 0.0014 0.1322 0.0343 -0.0237 -0.0008 0.0460 -0.0423 0.0181 -0.0022 0.1014 0.1208 -0.0044 0.0008 -0.0740 -0.1028 0.0019 0.0002 -0.0097 0.0272 -0.0238 0.0456 -0.0070 0.0197 -0.0137 -0.0211 -0.0014 0.0248 0.0593 -0.0138 0.0004 -0.0903 0.0094 -0.0004 0.0079 -0.0118 -0.0129 -0.0007 -0.0074 0.0026 0.0208 277. (0.00114) RY ( 4) S 3 s( 27.33%)p 1.63( 44.61%)d 0.99( 27.02%) f 0.04( 1.01%)g 0.00( 0.04%) 0.0000 0.0000 0.0042 0.5220 0.0267 -0.0051 -0.0029 0.0000 -0.0001 0.0000 -0.0233 0.3705 0.1990 0.0079 0.0005 0.0000 -0.0066 -0.4467 -0.1922 -0.0241 0.0002 0.0000 0.0125 0.1553 -0.0847 -0.0066 -0.0002 -0.3036 -0.1034 -0.0229 0.0034 -0.2157 0.0498 -0.0085 0.0012 0.0437 0.0302 0.0049 -0.0003 -0.3035 -0.1181 -0.0099 0.0028 0.0624 -0.0684 -0.0100 -0.0006 0.0369 -0.0023 -0.0061 -0.0399 -0.0080 0.0211 0.0045 0.0314 0.0378 0.0060 0.0047 -0.0419 0.0344 0.0335 -0.0010 0.0082 -0.0103 0.0077 0.0091 0.0009 0.0003 -0.0090 -0.0016 278. (0.00065) RY ( 5) S 3 s( 1.47%)p33.37( 48.95%)d32.07( 47.04%) f 1.70( 2.49%)g 0.04( 0.05%) 0.0000 0.0000 -0.0036 0.1148 -0.0368 0.0106 -0.0004 -0.0002 -0.0003 0.0000 0.0489 -0.0306 -0.0558 -0.0065 -0.0014 0.0000 0.0115 -0.1352 -0.0224 -0.0041 0.0009 0.0000 -0.0014 0.6705 0.1196 0.0147 -0.0009 0.3921 -0.1583 0.0126 0.0053 0.1984 0.0067 0.0203 0.0012 -0.2771 -0.0950 -0.0174 0.0006 0.0315 -0.0359 -0.0024 -0.0010 -0.3905 0.1027 -0.0101 0.0095 0.0693 -0.0376 0.0262 -0.0360 0.0486 0.0412 0.0502 -0.0280 0.0472 -0.0368 0.0522 -0.0063 -0.0411 -0.0367 0.0003 0.0105 -0.0112 0.0052 0.0004 0.0004 -0.0150 0.0051 0.0010 279. (0.00047) RY ( 6) S 3 s( 0.78%)p48.90( 38.17%)d74.88( 58.45%) f 3.08( 2.40%)g 0.25( 0.20%) 0.0000 0.0000 0.0189 0.0599 0.0621 -0.0013 0.0004 -0.0005 -0.0001 0.0000 -0.0082 0.5366 -0.0050 0.0091 0.0006 0.0000 -0.0167 0.1292 -0.0579 -0.0088 -0.0014 0.0000 0.0141 -0.2581 0.0753 -0.0265 0.0004 0.3861 -0.4487 0.0428 -0.0137 0.3850 -0.0751 0.0040 -0.0005 0.2497 -0.0268 0.0135 -0.0006 0.0105 -0.0799 0.0108 -0.0115 0.0737 -0.0530 -0.0064 0.0004 -0.0189 0.0435 0.0799 -0.0001 -0.0075 -0.0122 -0.0184 -0.0107 -0.0330 -0.0058 -0.0863 0.0176 -0.0599 0.0476 -0.0057 -0.0252 -0.0014 0.0132 0.0086 0.0118 0.0181 -0.0108 -0.0214 280. (0.00024) RY ( 7) S 3 s( 0.18%)p99.99( 18.54%)d99.99( 75.38%) f32.94( 5.87%)g 0.21( 0.04%) 0.0000 0.0000 -0.0097 0.0282 -0.0217 -0.0199 0.0049 -0.0008 -0.0002 0.0000 0.0132 -0.2500 0.0758 0.0024 0.0005 0.0000 0.0237 0.1163 -0.0778 0.0009 -0.0006 0.0000 -0.0020 -0.2979 -0.0895 -0.0025 0.0021 -0.0668 -0.3614 0.0247 0.0059 -0.1359 -0.0537 0.0090 0.0065 -0.1065 0.2657 -0.0018 -0.0011 -0.2516 -0.2608 -0.0242 -0.0028 -0.4146 0.4572 -0.0383 0.0174 -0.0485 0.0144 0.0971 -0.0537 0.1010 -0.0155 0.0497 0.0048 -0.0151 0.0059 -0.1223 -0.0214 -0.0298 0.1196 -0.0062 -0.0061 -0.0056 0.0138 -0.0041 0.0075 -0.0002 -0.0026 0.0015 281. (0.00022) RY ( 8) S 3 s( 3.08%)p 8.94( 27.48%)d19.73( 60.66%) f 2.72( 8.37%)g 0.14( 0.42%) 0.0000 0.0000 -0.0088 -0.1116 0.1284 0.0413 0.0043 0.0000 0.0004 0.0000 0.0066 -0.1231 -0.2835 -0.0572 0.0007 0.0000 -0.0019 -0.3336 0.1024 -0.0306 0.0003 0.0000 0.0138 0.0519 0.2242 0.0091 0.0008 -0.0787 -0.1994 0.0658 -0.0020 -0.2590 -0.2584 0.0004 0.0005 0.5555 -0.0799 0.0044 -0.0037 0.2501 -0.0901 0.0361 -0.0011 -0.1845 0.0084 -0.0377 -0.0024 0.0537 -0.0275 -0.0883 -0.0007 0.0916 -0.0248 -0.1264 0.1236 0.0298 0.0076 0.0998 -0.0743 -0.1143 0.0502 -0.0155 0.0162 -0.0086 0.0230 0.0258 -0.0290 0.0088 -0.0045 -0.0384 282. (0.00018) RY ( 9) S 3 s( 1.04%)p23.80( 24.70%)d56.87( 59.02%) f14.33( 14.88%)g 0.35( 0.37%) 0.0000 0.0000 0.0028 -0.0390 0.0889 0.0306 0.0034 0.0000 0.0002 0.0000 -0.0338 0.2962 0.0473 -0.0307 0.0024 0.0000 0.0193 -0.0367 0.3096 -0.0155 0.0010 0.0000 0.0019 -0.2094 0.1092 0.0376 0.0004 -0.0150 0.1421 0.0334 0.0035 -0.0006 -0.2611 0.0179 -0.0109 -0.1697 -0.0315 -0.0266 0.0009 -0.3102 0.4921 0.0233 0.0249 -0.3537 0.0667 -0.0188 0.0043 0.1165 -0.0510 -0.3010 0.0640 0.0727 0.0241 -0.0997 0.0160 0.0336 -0.0210 0.0947 -0.0846 -0.0485 -0.0424 -0.0014 0.0490 -0.0046 -0.0053 0.0030 -0.0004 0.0222 -0.0146 -0.0221 283. (0.00008) RY (10) S 3 s( 1.17%)p31.43( 36.74%)d48.92( 57.18%) f 3.73( 4.36%)g 0.46( 0.54%) 284. (0.00008) RY (11) S 3 s( 6.12%)p 6.63( 40.54%)d 6.09( 37.23%) f 2.52( 15.39%)g 0.12( 0.72%) 285. (0.00006) RY (12) S 3 s( 2.08%)p13.96( 29.04%)d25.01( 52.05%) f 7.98( 16.61%)g 0.10( 0.22%) 286. (0.00005) RY (13) S 3 s( 2.16%)p10.79( 23.26%)d22.00( 47.42%) f12.40( 26.73%)g 0.20( 0.43%) 287. (0.00003) RY (14) S 3 s( 0.34%)p65.32( 22.41%)d99.99( 45.85%) f89.33( 30.65%)g 2.18( 0.75%) 288. (0.00003) RY (15) S 3 s( 4.90%)p 4.38( 21.45%)d 3.17( 15.53%) f11.43( 56.02%)g 0.43( 2.10%) 289. (0.00002) RY (16) S 3 s( 5.24%)p 3.66( 19.19%)d 5.62( 29.47%) f 8.58( 44.97%)g 0.22( 1.13%) 290. (0.00001) RY (17) S 3 s( 6.10%)p 2.42( 14.75%)d 4.14( 25.26%) f 8.60( 52.45%)g 0.24( 1.44%) 291. (0.00001) RY (18) S 3 s( 21.74%)p 0.28( 6.12%)d 0.60( 13.14%) f 2.66( 57.80%)g 0.06( 1.20%) 292. (0.00001) RY (19) S 3 s( 3.09%)p 4.72( 14.58%)d 7.09( 21.87%) f17.91( 55.27%)g 1.68( 5.19%) 293. (0.00001) RY (20) S 3 s( 19.61%)p 0.71( 13.94%)d 1.67( 32.79%) f 1.65( 32.41%)g 0.06( 1.25%) 294. (0.00001) RY (21) S 3 s( 2.88%)p 5.25( 15.10%)d 7.60( 21.89%) f20.04( 57.69%)g 0.85( 2.44%) 295. (0.00000) RY (22) S 3 s( 0.53%)p13.49( 7.13%)d25.82( 13.65%) f99.99( 68.60%)g19.09( 10.09%) 296. (0.00000) RY (23) S 3 s( 4.65%)p 0.48( 2.25%)d 9.01( 41.88%) f 5.72( 26.62%)g 5.29( 24.60%) 297. (0.00000) RY (24) S 3 s( 10.51%)p 0.36( 3.78%)d 1.20( 12.61%) f 2.15( 22.60%)g 4.80( 50.50%) 298. (0.00000) RY (25) S 3 s( 3.34%)p 1.51( 5.06%)d 6.93( 23.13%) f 8.31( 27.75%)g12.20( 40.73%) 299. (0.00000) RY (26) S 3 s( 16.76%)p 0.26( 4.30%)d 1.01( 16.98%) f 2.53( 42.37%)g 1.17( 19.59%) 300. (0.00000) RY (27) S 3 s( 3.55%)p 1.68( 5.95%)d 7.71( 27.36%) f 5.19( 18.43%)g12.59( 44.71%) 301. (0.00000) RY (28) S 3 s( 1.00%)p16.42( 16.44%)d35.78( 35.82%) f12.03( 12.04%)g34.65( 34.69%) 302. (0.00000) RY (29) S 3 s( 2.93%)p 4.52( 13.22%)d10.09( 29.53%) f 7.43( 21.76%)g11.13( 32.57%) 303. (0.00000) RY (30) S 3 s( 0.30%)p67.28( 20.08%)d99.99( 36.46%) f82.50( 24.63%)g62.07( 18.53%) 304. (0.00000) RY (31) S 3 s( 1.68%)p24.39( 40.97%)d 5.02( 8.42%) f22.84( 38.36%)g 6.30( 10.58%) 305. (0.00000) RY (32) S 3 s( 0.22%)p67.41( 14.63%)d99.99( 33.38%) f99.99( 32.86%)g87.17( 18.92%) 306. (0.00000) RY (33) S 3 s( 1.59%)p23.40( 37.16%)d18.67( 29.66%) f10.89( 17.30%)g 9.00( 14.29%) 307. (0.00000) RY (34) S 3 s( 1.61%)p12.48( 20.11%)d33.13( 53.38%) f 9.36( 15.08%)g 6.09( 9.81%) 308. (0.00000) RY (35) S 3 s( 1.40%)p16.29( 22.82%)d14.04( 19.67%) f34.56( 48.42%)g 5.49( 7.69%) 309. (0.00000) RY (36) S 3 s( 3.33%)p 1.66( 5.53%)d19.31( 64.41%) f 6.30( 21.00%)g 1.72( 5.73%) 310. (0.00000) RY (37) S 3 s( 11.40%)p 0.94( 10.72%)d 4.27( 48.68%) f 1.99( 22.66%)g 0.57( 6.55%) 311. (0.00000) RY (38) S 3 s( 8.99%)p 0.72( 6.44%)d 5.18( 46.54%) f 4.03( 36.19%)g 0.21( 1.85%) 312. (0.00000) RY (39) S 3 s( 4.21%)p 1.33( 5.60%)d11.61( 48.90%) f 6.68( 28.12%)g 3.13( 13.17%) 313. (0.00000) RY (40) S 3 s( 1.40%)p 9.28( 12.99%)d34.24( 47.90%) f21.40( 29.95%)g 5.55( 7.76%) 314. (0.00000) RY (41) S 3 s( 11.96%)p 0.38( 4.58%)d 1.81( 21.66%) f 4.42( 52.90%)g 0.74( 8.89%) 315. (0.00000) RY (42) S 3 s( 16.50%)p 0.96( 15.86%)d 0.58( 9.60%) f 3.29( 54.36%)g 0.22( 3.68%) 316. (0.00000) RY (43) S 3 s( 99.12%)p 0.00( 0.33%)d 0.00( 0.33%) f 0.00( 0.16%)g 0.00( 0.05%) 317. (0.00000) RY (44) S 3 s( 96.33%)p 0.03( 3.06%)d 0.00( 0.42%) f 0.00( 0.06%)g 0.00( 0.13%) 318. (0.00000) RY (45) S 3 s( 1.35%)p67.26( 90.51%)d 2.30( 3.09%) f 2.30( 3.10%)g 1.45( 1.95%) 319. (0.00000) RY (46) S 3 s( 7.54%)p 9.50( 71.65%)d 2.43( 18.29%) f 0.19( 1.42%)g 0.15( 1.09%) 320. (0.00000) RY (47) S 3 s( 8.14%)p 5.14( 41.87%)d 4.36( 35.50%) f 0.67( 5.47%)g 1.11( 9.02%) 321. (0.00000) RY (48) S 3 s( 1.39%)p40.47( 56.46%)d23.86( 33.28%) f 0.92( 1.28%)g 5.44( 7.59%) 322. (0.00000) RY (49) S 3 s( 37.48%)p 0.33( 12.46%)d 0.68( 25.60%) f 0.23( 8.62%)g 0.42( 15.84%) 323. (0.00000) RY (50) S 3 s( 21.98%)p 0.21( 4.53%)d 0.74( 16.37%) f 1.09( 23.98%)g 1.51( 33.13%) 324. (0.00000) RY (51) S 3 s( 8.39%)p 1.44( 12.12%)d 5.19( 43.60%) f 2.06( 17.27%)g 2.22( 18.62%) 325. (0.00000) RY (52) S 3 s( 1.81%)p 2.26( 4.08%)d23.50( 42.47%) f 8.51( 15.37%)g20.06( 36.26%) 326. (0.00000) RY (53) S 3 s( 1.51%)p 1.06( 1.60%)d19.82( 30.01%) f 6.99( 10.58%)g37.19( 56.30%) 327. (0.00000) RY (54) S 3 s( 2.76%)p 7.46( 20.58%)d14.96( 41.30%) f 5.76( 15.88%)g 7.06( 19.48%) 328. (0.00000) RY (55) S 3 s( 0.81%)p 3.89( 3.17%)d39.64( 32.28%) f 3.43( 2.79%)g74.83( 60.94%) 329. (0.00000) RY (56) S 3 s( 16.79%)p 0.72( 12.11%)d 0.92( 15.45%) f 2.15( 36.17%)g 1.16( 19.47%) 330. (0.00000) RY (57) S 3 s( 8.00%)p 1.02( 8.17%)d 1.72( 13.72%) f 4.51( 36.10%)g 4.25( 34.00%) 331. (0.00000) RY (58) S 3 s( 0.52%)p12.46( 6.48%)d21.99( 11.44%) f38.43( 19.99%)g99.99( 61.56%) 332. (0.00000) RY (59) S 3 s( 9.35%)p 0.24( 2.22%)d 1.51( 14.15%) f 0.91( 8.50%)g 7.03( 65.78%) 333. (0.00000) RY (60) S 3 s( 4.73%)p 4.56( 21.54%)d 5.64( 26.68%) f 3.59( 16.95%)g 6.37( 30.10%) 334. (0.00000) RY (61) S 3 s( 1.61%)p11.82( 18.98%)d18.64( 29.93%) f15.40( 24.73%)g15.41( 24.74%) 335. (0.00670) RY ( 1) S 4 s( 8.32%)p 0.60( 5.03%)d10.16( 84.52%) f 0.24( 1.98%)g 0.02( 0.15%) 0.0000 0.0000 -0.0148 0.2880 0.0019 -0.0025 0.0007 0.0001 -0.0001 0.0000 -0.0482 -0.0532 0.0225 0.0005 0.0001 0.0000 0.0081 0.1123 0.0258 0.0051 -0.0005 0.0000 0.0155 -0.1715 -0.0401 -0.0058 0.0004 -0.6069 -0.0219 -0.0093 0.0012 0.2476 0.0017 0.0041 -0.0011 0.1543 0.0089 0.0001 -0.0010 0.4120 -0.0069 0.0115 -0.0003 -0.4701 -0.0011 -0.0122 0.0013 0.0281 0.0056 -0.0413 -0.0057 -0.0380 -0.0142 -0.0275 -0.0144 0.0718 0.0141 0.0937 0.0226 0.0024 0.0037 0.0220 -0.0074 0.0129 -0.0022 0.0059 -0.0186 -0.0117 -0.0093 -0.0125 336. (0.00356) RY ( 2) S 4 s( 0.35%)p74.16( 25.96%)d99.99( 70.91%) f 7.11( 2.49%)g 0.83( 0.29%) 0.0000 0.0000 -0.0020 0.0576 0.0132 -0.0024 -0.0007 0.0001 0.0000 0.0000 0.0714 0.1392 0.0022 0.0035 -0.0007 0.0000 -0.0464 -0.3675 0.0110 0.0015 -0.0004 0.0000 0.0201 -0.3078 -0.0516 -0.0051 -0.0001 0.2222 -0.0072 0.0074 -0.0021 0.7162 0.0076 0.0151 -0.0028 -0.3561 -0.0333 -0.0043 0.0008 -0.1037 -0.0161 -0.0021 -0.0004 -0.0856 0.0015 -0.0029 0.0010 -0.0367 -0.0215 -0.0774 -0.0278 0.0279 0.0172 0.1081 0.0458 0.0059 -0.0207 -0.0224 0.0067 -0.0210 -0.0019 0.0112 -0.0201 0.0070 -0.0389 -0.0102 0.0230 -0.0029 0.0107 0.0089 337. (0.00268) RY ( 3) S 4 s( 0.46%)p68.39( 31.74%)d99.99( 64.54%) f 6.62( 3.07%)g 0.40( 0.18%) 0.0000 0.0000 0.0038 0.0678 -0.0035 -0.0036 -0.0010 0.0001 0.0000 0.0000 -0.0845 -0.3953 0.1155 -0.0069 0.0001 0.0000 0.0639 -0.2410 -0.0124 -0.0134 0.0007 0.0000 -0.0132 -0.2790 0.0054 0.0095 -0.0014 0.5624 0.0314 0.0098 -0.0041 -0.1747 -0.0269 0.0020 0.0006 0.1876 0.0306 0.0126 -0.0016 0.4715 -0.0019 0.0173 -0.0031 -0.1943 -0.0013 -0.0103 0.0021 0.0186 0.0008 -0.0048 0.0057 -0.0454 -0.0324 -0.0670 -0.0270 -0.0472 -0.0228 -0.0015 0.0355 0.1290 0.0368 0.0121 0.0133 0.0101 0.0083 0.0041 0.0000 -0.0211 0.0174 0.0241 338. (0.00160) RY ( 4) S 4 s( 2.21%)p13.31( 29.42%)d29.96( 66.23%) f 0.90( 1.98%)g 0.07( 0.15%) 0.0000 0.0000 0.0024 0.1483 -0.0101 0.0016 -0.0010 0.0002 0.0001 0.0000 0.0314 0.1176 -0.0960 -0.0024 -0.0005 0.0000 -0.0181 -0.4112 0.1283 -0.0055 -0.0006 0.0000 0.0005 -0.2621 -0.1245 -0.0012 -0.0002 -0.0657 -0.0022 -0.0038 0.0018 -0.2878 -0.0131 -0.0006 0.0015 0.3710 -0.0242 0.0008 0.0012 -0.5526 -0.0892 -0.0072 0.0063 -0.3481 -0.0457 -0.0049 0.0043 0.0251 0.0100 0.0368 0.0263 -0.0578 -0.0486 0.0038 0.0199 -0.0007 -0.0146 -0.0310 0.0030 -0.0851 -0.0503 0.0062 0.0022 0.0152 0.0199 0.0175 0.0082 0.0219 -0.0039 0.0017 339. (0.00064) RY ( 5) S 4 s( 16.49%)p 2.51( 41.31%)d 2.35( 38.82%) f 0.19( 3.12%)g 0.02( 0.25%) 0.0000 0.0000 -0.0209 0.3896 0.1124 -0.0043 0.0071 0.0001 -0.0001 0.0000 -0.0058 -0.3348 0.0028 0.0176 -0.0022 0.0000 -0.0549 -0.3317 -0.1788 0.0136 0.0014 0.0000 0.0441 0.3549 0.1657 -0.0119 -0.0009 -0.1276 -0.0926 0.0019 -0.0007 -0.2334 0.0039 -0.0273 0.0048 -0.5169 0.0644 -0.0310 -0.0032 -0.0737 -0.0390 0.0339 -0.0057 -0.1535 -0.0636 -0.0067 0.0013 0.0102 0.0366 0.0190 -0.0364 0.0197 0.0240 0.1039 -0.0014 -0.0606 0.0303 0.0070 0.0271 0.0430 -0.0955 -0.0097 -0.0139 0.0136 -0.0154 0.0086 0.0009 0.0360 -0.0147 -0.0156 340. (0.00032) RY ( 6) S 4 s( 8.99%)p 5.19( 46.69%)d 4.69( 42.19%) f 0.15( 1.34%)g 0.09( 0.79%) 0.0000 0.0000 -0.0014 0.2508 -0.1623 -0.0266 -0.0021 0.0002 0.0002 0.0000 0.0027 0.2911 0.2469 -0.0001 -0.0004 0.0000 0.0000 -0.0691 0.2345 -0.0251 0.0048 0.0000 0.0375 -0.4513 0.2357 -0.0096 0.0001 -0.1541 0.0145 0.0203 -0.0016 -0.2780 -0.0397 -0.0185 0.0074 -0.2215 0.1123 0.0173 -0.0108 0.1820 -0.2159 0.0645 -0.0017 0.3980 -0.1088 0.0445 0.0027 0.0157 0.0070 0.0629 0.0234 0.0044 -0.0182 0.0344 0.0272 0.0037 -0.0254 -0.0470 -0.0232 -0.0180 -0.0508 -0.0122 -0.0017 0.0422 0.0146 0.0186 -0.0203 0.0632 0.0215 0.0234 341. (0.00021) RY ( 7) S 4 s( 2.03%)p21.31( 43.35%)d23.93( 48.69%) f 2.81( 5.72%)g 0.10( 0.21%) 0.0000 0.0000 -0.0030 0.1346 -0.0418 0.0086 -0.0196 0.0004 -0.0004 0.0000 -0.0201 0.0215 0.2275 -0.0141 -0.0023 0.0000 -0.0312 0.5207 -0.0247 -0.0053 -0.0010 0.0000 0.0016 -0.2226 -0.2389 0.0355 0.0018 0.2101 -0.0908 0.0366 0.0066 -0.1210 0.0288 -0.0220 0.0053 -0.2983 0.3668 -0.0436 0.0049 -0.2536 0.1253 -0.0120 -0.0106 -0.3008 0.1364 -0.0481 0.0057 0.1203 -0.0665 0.0017 0.0162 -0.0727 0.0087 0.0560 -0.0361 0.0028 -0.0403 0.1211 -0.0888 0.0615 -0.0159 0.0161 -0.0066 -0.0014 0.0294 0.0115 0.0256 -0.0016 0.0091 -0.0097 342. (0.00013) RY ( 8) S 4 s( 19.34%)p 1.50( 28.97%)d 2.34( 45.34%) f 0.32( 6.10%)g 0.01( 0.26%) 0.0000 0.0000 0.0071 0.4336 0.0716 0.0099 -0.0107 0.0006 0.0001 0.0000 0.0058 -0.0866 0.2686 -0.0432 -0.0058 0.0000 0.0109 0.2137 -0.4014 0.0214 0.0010 0.0000 -0.0068 -0.0002 -0.0246 -0.0081 -0.0002 0.1173 -0.2201 0.0228 0.0078 0.1782 0.0880 0.0139 0.0121 0.3025 -0.2104 0.0177 -0.0086 -0.1635 -0.3731 0.0329 -0.0135 0.2125 -0.0395 0.0241 0.0099 -0.1013 0.0261 -0.0983 0.0559 0.0370 -0.0059 -0.0556 0.0905 -0.1004 0.0764 -0.0068 -0.0379 -0.0196 -0.0823 -0.0112 -0.0183 0.0017 -0.0215 -0.0158 -0.0026 0.0281 -0.0103 -0.0223 343. (0.00005) RY ( 9) S 4 s( 0.68%)p80.45( 54.80%)d49.40( 33.65%) f14.68( 10.00%)g 1.29( 0.88%) 344. (0.00004) RY (10) S 4 s( 19.29%)p 2.49( 48.10%)d 1.34( 25.91%) f 0.31( 5.95%)g 0.04( 0.75%) 345. (0.00002) RY (11) S 4 s( 18.52%)p 1.55( 28.68%)d 1.62( 30.07%) f 1.17( 21.71%)g 0.06( 1.03%) 346. (0.00002) RY (12) S 4 s( 1.02%)p19.14( 19.57%)d63.53( 64.94%) f12.72( 13.00%)g 1.44( 1.47%) 347. (0.00001) RY (13) S 4 s( 8.06%)p 6.08( 49.02%)d 2.94( 23.68%) f 2.13( 17.13%)g 0.26( 2.11%) 348. (0.00000) RY (14) S 4 s( 0.74%)p 7.48( 5.52%)d42.09( 31.08%) f29.12( 21.51%)g55.73( 41.15%) 349. (0.00000) RY (15) S 4 s( 13.67%)p 0.87( 11.93%)d 3.13( 42.80%) f 1.58( 21.57%)g 0.73( 10.03%) 350. (0.00000) RY (16) S 4 s( 0.16%)p41.50( 6.66%)d99.99( 47.56%) f99.99( 19.64%)g99.99( 25.97%) 351. (0.00000) RY (17) S 4 s( 2.85%)p 4.10( 11.68%)d 7.62( 21.69%) f10.17( 28.98%)g12.22( 34.80%) 352. (0.00000) RY (18) S 4 s( 0.88%)p 6.99( 6.14%)d44.93( 39.47%) f25.35( 22.27%)g35.57( 31.25%) 353. (0.00000) RY (19) S 4 s( 8.01%)p 0.77( 6.17%)d 2.47( 19.76%) f 3.31( 26.50%)g 4.94( 39.57%) 354. (0.00000) RY (20) S 4 s( 0.91%)p 1.91( 1.73%)d22.52( 20.42%) f37.49( 34.00%)g47.34( 42.94%) 355. (0.00000) RY (21) S 4 s( 0.51%)p 3.01( 1.54%)d76.40( 39.16%) f65.01( 33.32%)g49.70( 25.47%) 356. (0.00000) RY (22) S 4 s( 2.76%)p 6.87( 18.98%)d 8.05( 22.22%) f12.66( 34.95%)g 7.64( 21.09%) 357. (0.00000) RY (23) S 4 s( 4.00%)p 1.99( 7.97%)d 3.34( 13.33%) f 7.52( 30.03%)g11.18( 44.67%) 358. (0.00000) RY (24) S 4 s( 0.26%)p79.17( 20.91%)d73.93( 19.52%) f99.99( 53.73%)g21.13( 5.58%) 359. (0.00000) RY (25) S 4 s( 0.95%)p 6.86( 6.49%)d13.22( 12.51%) f35.80( 33.88%)g48.79( 46.17%) 360. (0.00000) RY (26) S 4 s( 3.49%)p 1.43( 5.00%)d 3.46( 12.06%) f12.91( 45.03%)g 9.87( 34.43%) 361. (0.00000) RY (27) S 4 s( 10.16%)p 3.64( 36.96%)d 2.32( 23.56%) f 1.55( 15.74%)g 1.34( 13.59%) 362. (0.00000) RY (28) S 4 s( 0.73%)p 5.79( 4.24%)d48.88( 35.79%) f44.29( 32.43%)g36.61( 26.81%) 363. (0.00000) RY (29) S 4 s( 14.63%)p 0.06( 0.91%)d 1.36( 19.94%) f 2.48( 36.34%)g 1.93( 28.18%) 364. (0.00000) RY (30) S 4 s( 23.41%)p 0.33( 7.73%)d 0.60( 14.04%) f 1.57( 36.80%)g 0.77( 18.02%) 365. (0.00000) RY (31) S 4 s( 1.69%)p 1.13( 1.91%)d16.66( 28.24%) f24.76( 41.96%)g15.45( 26.19%) 366. (0.00000) RY (32) S 4 s( 19.09%)p 1.05( 20.12%)d 1.46( 27.78%) f 1.01( 19.18%)g 0.72( 13.82%) 367. (0.00000) RY (33) S 4 s( 6.50%)p 5.92( 38.46%)d 4.00( 26.01%) f 2.84( 18.48%)g 1.62( 10.55%) 368. (0.00000) RY (34) S 4 s( 3.82%)p 8.25( 31.51%)d 5.69( 21.73%) f 6.34( 24.22%)g 4.90( 18.72%) 369. (0.00000) RY (35) S 4 s( 3.60%)p 1.28( 4.62%)d 6.34( 22.85%) f 8.37( 30.13%)g10.78( 38.81%) 370. (0.00000) RY (36) S 4 s( 1.11%)p11.47( 12.74%)d40.15( 44.59%) f24.14( 26.81%)g13.29( 14.75%) 371. (0.00000) RY (37) S 4 s( 5.18%)p 3.07( 15.91%)d 8.06( 41.76%) f 6.26( 32.47%)g 0.90( 4.67%) 372. (0.00000) RY (38) S 4 s( 1.37%)p 4.14( 5.69%)d23.06( 31.71%) f40.70( 55.95%)g 3.84( 5.28%) 373. (0.00000) RY (39) S 4 s( 20.34%)p 0.60( 12.28%)d 0.60( 12.21%) f 2.56( 52.05%)g 0.15( 3.12%) 374. (0.00000) RY (40) S 4 s( 15.42%)p 0.56( 8.66%)d 2.97( 45.82%) f 1.27( 19.52%)g 0.69( 10.58%) 375. (0.00000) RY (41) S 4 s( 1.45%)p 9.40( 13.59%)d41.04( 59.34%) f15.12( 21.87%)g 2.60( 3.76%) 376. (0.00000) RY (42) S 4 s( 0.46%)p27.20( 12.54%)d99.99( 53.66%) f63.61( 29.33%)g 8.71( 4.02%) 377. (0.00000) RY (43) S 4 s( 9.60%)p 2.23( 21.43%)d 2.85( 27.37%) f 4.05( 38.92%)g 0.28( 2.68%) 378. (0.00000) RY (44) S 4 s( 4.03%)p 4.71( 18.98%)d 9.67( 38.96%) f 8.86( 35.67%)g 0.59( 2.37%) 379. (0.00000) RY (45) S 4 s( 2.37%)p 5.38( 12.72%)d29.17( 69.04%) f 6.24( 14.76%)g 0.47( 1.11%) 380. (0.00000) RY (46) S 4 s( 1.80%)p 5.80( 10.44%)d26.72( 48.11%) f21.23( 38.23%)g 0.79( 1.42%) 381. (0.00000) RY (47) S 4 s( 4.00%)p 1.99( 7.98%)d11.47( 45.92%) f 9.16( 36.65%)g 1.36( 5.45%) 382. (0.00000) RY (48) S 4 s( 12.20%)p 1.79( 21.89%)d 1.98( 24.21%) f 3.33( 40.62%)g 0.09( 1.08%) 383. (0.00001) RY (49) S 4 s( 4.30%)p 7.91( 34.02%)d 8.89( 38.21%) f 5.32( 22.90%)g 0.13( 0.58%) 384. (0.00000) RY (50) S 4 s( 99.36%)p 0.00( 0.32%)d 0.00( 0.17%) f 0.00( 0.09%)g 0.00( 0.07%) 385. (0.00000) RY (51) S 4 s( 98.90%)p 0.00( 0.19%)d 0.00( 0.26%) f 0.01( 0.51%)g 0.00( 0.14%) 386. (0.00000) RY (52) S 4 s( 1.47%)p57.37( 84.46%)d 4.40( 6.47%) f 2.77( 4.08%)g 2.39( 3.51%) 387. (0.00000) RY (53) S 4 s( 4.15%)p14.56( 60.48%)d 4.93( 20.45%) f 2.86( 11.87%)g 0.73( 3.04%) 388. (0.00000) RY (54) S 4 s( 62.08%)p 0.27( 16.90%)d 0.22( 13.96%) f 0.09( 5.66%)g 0.02( 1.40%) 389. (0.00000) RY (55) S 4 s( 3.34%)p11.45( 38.25%)d13.68( 45.72%) f 2.28( 7.60%)g 1.52( 5.08%) 390. (0.00000) RY (56) S 4 s( 3.75%)p 4.77( 17.91%)d 6.62( 24.85%) f10.71( 40.18%)g 3.55( 13.31%) 391. (0.00000) RY (57) S 4 s( 0.72%)p10.05( 7.26%)d 4.19( 3.02%) f16.01( 11.56%)g99.99( 77.43%) 392. (0.00000) RY (58) S 4 s( 10.00%)p 4.03( 40.35%)d 1.04( 10.37%) f 2.51( 25.11%)g 1.42( 14.17%) 393. (0.00000) RY (59) S 4 s( 1.35%)p 7.31( 9.87%)d29.05( 39.22%) f 9.44( 12.74%)g27.26( 36.81%) 394. (0.00000) RY (60) S 4 s( 1.46%)p 3.46( 5.05%)d 7.83( 11.44%) f19.25( 28.11%)g36.94( 53.94%) 395. (0.00000) RY (61) S 4 s( 1.08%)p 3.03( 3.28%)d36.55( 39.54%) f29.76( 32.20%)g22.09( 23.90%) 396. (0.00666) RY ( 1) S 5 s( 8.21%)p 0.62( 5.12%)d10.30( 84.52%) f 0.24( 2.00%)g 0.02( 0.15%) 0.0000 0.0000 -0.0148 0.2861 0.0017 -0.0026 0.0008 0.0001 -0.0001 0.0000 -0.0499 -0.0524 0.0236 0.0000 0.0001 0.0000 -0.0088 -0.1178 -0.0240 -0.0058 0.0005 0.0000 0.0136 -0.1712 -0.0367 -0.0054 0.0004 0.6196 0.0209 0.0097 -0.0014 0.2546 0.0040 0.0041 -0.0010 -0.1501 -0.0093 0.0003 0.0009 0.3968 -0.0060 0.0113 -0.0003 -0.4642 -0.0010 -0.0128 0.0014 0.0266 0.0052 -0.0415 -0.0054 0.0367 0.0146 -0.0249 -0.0140 -0.0712 -0.0153 0.0963 0.0231 0.0008 -0.0030 0.0214 -0.0093 -0.0133 -0.0014 -0.0055 -0.0189 0.0123 -0.0090 0.0117 397. (0.00355) RY ( 2) S 5 s( 0.39%)p64.45( 24.83%)d99.99( 72.09%) f 6.23( 2.40%)g 0.75( 0.29%) 0.0000 0.0000 -0.0024 0.0603 0.0143 -0.0015 -0.0011 0.0001 0.0000 0.0000 0.0677 0.1512 0.0057 0.0020 -0.0007 0.0000 0.0444 0.3484 -0.0104 -0.0018 0.0003 0.0000 0.0221 -0.3069 -0.0513 -0.0047 -0.0001 -0.2213 0.0086 -0.0082 0.0020 0.7363 0.0043 0.0169 -0.0030 0.3421 0.0327 0.0038 -0.0007 -0.0925 -0.0189 0.0002 -0.0009 -0.0487 0.0009 -0.0022 0.0010 -0.0400 -0.0247 -0.0701 -0.0237 -0.0273 -0.0161 0.1092 0.0461 -0.0065 0.0201 -0.0215 0.0047 0.0185 -0.0008 0.0096 -0.0237 -0.0063 -0.0355 0.0115 0.0249 0.0038 0.0089 -0.0093 398. (0.00264) RY ( 3) S 5 s( 0.32%)p98.22( 31.09%)d99.99( 65.24%) f 9.99( 3.16%)g 0.60( 0.19%) 0.0000 0.0000 0.0036 0.0560 -0.0018 -0.0042 -0.0006 0.0001 0.0000 0.0000 -0.0848 -0.3849 0.1125 -0.0073 0.0003 0.0000 -0.0649 0.2399 0.0124 0.0137 -0.0007 0.0000 -0.0168 -0.2835 0.0051 0.0094 -0.0013 -0.5583 -0.0313 -0.0090 0.0037 -0.1488 -0.0261 0.0035 0.0006 -0.2138 -0.0316 -0.0116 0.0013 0.4752 -0.0025 0.0162 -0.0027 -0.2093 -0.0008 -0.0100 0.0019 0.0183 0.0006 -0.0115 0.0059 0.0490 0.0334 -0.0690 -0.0256 0.0439 0.0188 0.0041 0.0359 -0.1311 -0.0376 0.0143 0.0131 -0.0098 0.0069 -0.0014 0.0005 0.0208 0.0179 -0.0253 399. (0.00159) RY ( 4) S 5 s( 1.81%)p16.82( 30.42%)d36.28( 65.62%) f 1.11( 2.01%)g 0.08( 0.15%) 0.0000 0.0000 0.0027 0.1340 -0.0115 0.0018 -0.0013 0.0002 0.0001 0.0000 0.0343 0.1296 -0.0970 -0.0027 -0.0005 0.0000 0.0199 0.4147 -0.1335 0.0063 0.0007 0.0000 0.0005 -0.2634 -0.1312 -0.0008 -0.0002 0.0589 -0.0018 0.0037 -0.0016 -0.2628 -0.0176 0.0016 0.0011 -0.3657 0.0261 -0.0015 -0.0012 -0.5567 -0.0904 -0.0069 0.0064 -0.3591 -0.0400 -0.0058 0.0044 0.0249 0.0104 0.0333 0.0261 0.0565 0.0488 0.0027 0.0201 0.0011 0.0155 -0.0347 -0.0003 0.0880 0.0489 0.0066 0.0026 -0.0153 0.0201 -0.0173 0.0079 -0.0203 -0.0040 -0.0012 400. (0.00063) RY ( 5) S 5 s( 16.54%)p 2.46( 40.76%)d 2.38( 39.33%) f 0.19( 3.11%)g 0.02( 0.27%) 0.0000 0.0000 -0.0209 0.3908 0.1101 -0.0052 0.0078 0.0001 -0.0001 0.0000 -0.0053 -0.3237 0.0029 0.0208 -0.0021 0.0000 0.0553 0.3642 0.1681 -0.0138 -0.0015 0.0000 0.0446 0.3205 0.1825 -0.0121 -0.0012 0.1140 0.0964 -0.0078 0.0016 -0.2347 0.0023 -0.0237 0.0043 0.5244 -0.0503 0.0255 0.0038 -0.0564 -0.0492 0.0378 -0.0053 -0.1567 -0.0737 -0.0047 0.0012 0.0137 0.0341 0.0250 -0.0402 -0.0170 -0.0237 0.1034 0.0042 0.0535 -0.0206 -0.0013 0.0293 -0.0428 0.0996 -0.0105 -0.0142 -0.0163 -0.0150 -0.0099 0.0015 -0.0367 -0.0135 0.0155 401. (0.00032) RY ( 6) S 5 s( 7.09%)p 6.99( 49.54%)d 5.83( 41.34%) f 0.17( 1.24%)g 0.11( 0.80%) 0.0000 0.0000 -0.0005 0.2145 -0.1550 -0.0285 -0.0019 0.0003 0.0002 0.0000 0.0013 0.3147 0.2448 -0.0024 -0.0009 0.0000 -0.0036 0.0888 -0.2519 0.0247 -0.0048 0.0000 0.0350 -0.4515 0.2436 -0.0077 -0.0002 0.1510 -0.0275 -0.0202 0.0020 -0.2903 -0.0487 -0.0125 0.0072 0.1916 -0.0955 -0.0244 0.0113 0.2059 -0.2134 0.0647 -0.0025 0.3883 -0.1052 0.0442 0.0033 0.0161 0.0077 0.0597 0.0253 -0.0072 0.0234 0.0277 0.0244 -0.0060 0.0325 -0.0442 -0.0235 0.0219 0.0429 -0.0108 0.0017 -0.0439 0.0132 -0.0188 -0.0202 -0.0616 0.0258 -0.0228 402. (0.00021) RY ( 7) S 5 s( 2.21%)p18.68( 41.34%)d22.73( 50.28%) f 2.70( 5.97%)g 0.09( 0.20%) 0.0000 0.0000 -0.0039 0.1436 -0.0328 0.0032 -0.0200 0.0003 -0.0004 0.0000 -0.0211 0.0428 0.2384 -0.0125 -0.0020 0.0000 0.0337 -0.5080 -0.0017 0.0033 0.0010 0.0000 0.0037 -0.2258 -0.2064 0.0365 0.0016 -0.2193 0.0997 -0.0427 -0.0062 -0.1346 0.0212 -0.0150 0.0041 0.3235 -0.3575 0.0424 -0.0052 -0.2395 0.1134 -0.0105 -0.0103 -0.3101 0.1440 -0.0489 0.0056 0.1285 -0.0663 -0.0066 0.0192 0.0736 -0.0065 0.0619 -0.0390 -0.0056 0.0443 0.1196 -0.0856 -0.0616 0.0130 0.0145 -0.0058 -0.0005 0.0301 -0.0087 0.0254 0.0019 0.0102 0.0056 403. (0.00013) RY ( 8) S 5 s( 20.64%)p 1.40( 28.97%)d 2.14( 44.26%) f 0.28( 5.87%)g 0.01( 0.25%) 0.0000 0.0000 0.0074 0.4502 0.0589 0.0075 -0.0105 0.0005 0.0000 0.0000 0.0060 -0.1166 0.2835 -0.0392 -0.0052 0.0000 -0.0107 -0.2290 0.3752 -0.0198 -0.0008 0.0000 -0.0067 -0.0162 -0.0061 -0.0110 -0.0004 -0.1057 0.1993 -0.0189 -0.0080 0.1597 0.0762 0.0077 0.0115 -0.2990 0.2056 -0.0194 0.0081 -0.1858 -0.3706 0.0327 -0.0115 0.2271 -0.0478 0.0250 0.0103 -0.1001 0.0290 -0.0838 0.0575 -0.0356 0.0075 -0.0480 0.0875 0.1035 -0.0721 0.0038 -0.0453 0.0162 0.0895 -0.0155 -0.0182 -0.0036 -0.0169 0.0113 0.0009 -0.0331 -0.0087 0.0186 404. (0.00005) RY ( 9) S 5 s( 0.67%)p91.78( 61.77%)d38.70( 26.04%) f15.47( 10.41%)g 1.64( 1.10%) 405. (0.00003) RY (10) S 5 s( 27.10%)p 1.51( 40.88%)d 0.85( 23.00%) f 0.31( 8.39%)g 0.02( 0.63%) 406. (0.00002) RY (11) S 5 s( 0.24%)p43.16( 10.35%)d99.99( 72.29%) f62.85( 15.07%)g 8.52( 2.04%) 407. (0.00001) RY (12) S 5 s( 10.06%)p 3.33( 33.46%)d 3.49( 35.08%) f 1.99( 20.05%)g 0.14( 1.36%) 408. (0.00001) RY (13) S 5 s( 8.75%)p 5.35( 46.84%)d 2.50( 21.91%) f 2.35( 20.56%)g 0.22( 1.94%) 409. (0.00000) RY (14) S 5 s( 1.72%)p10.17( 17.53%)d28.46( 49.04%) f17.54( 30.23%)g 0.86( 1.48%) 410. (0.00000) RY (15) S 5 s( 8.63%)p 1.18( 10.16%)d 3.73( 32.16%) f 2.71( 23.35%)g 2.98( 25.69%) 411. (0.00000) RY (16) S 5 s( 0.84%)p 6.89( 5.81%)d64.11( 54.07%) f23.31( 19.66%)g23.26( 19.61%) 412. (0.00000) RY (17) S 5 s( 1.05%)p 4.62( 4.87%)d41.27( 43.46%) f37.42( 39.42%)g10.63( 11.20%) 413. (0.00000) RY (18) S 5 s( 8.26%)p 1.24( 10.26%)d 3.01( 24.86%) f 3.20( 26.43%)g 3.66( 30.19%) 414. (0.00000) RY (19) S 5 s( 1.86%)p 2.48( 4.61%)d12.71( 23.59%) f23.46( 43.55%)g14.21( 26.38%) 415. (0.00000) RY (20) S 5 s( 4.98%)p 1.49( 7.42%)d 1.60( 7.95%) f 2.88( 14.34%)g13.12( 65.32%) 416. (0.00000) RY (21) S 5 s( 2.06%)p 2.38( 4.90%)d18.37( 37.79%) f 9.43( 19.40%)g17.44( 35.87%) 417. (0.00000) RY (22) S 5 s( 1.36%)p 3.43( 4.65%)d 5.97( 8.11%) f27.16( 36.85%)g36.14( 49.03%) 418. (0.00000) RY (23) S 5 s( 0.66%)p 5.47( 3.59%)d52.38( 34.36%) f29.03( 19.05%)g64.56( 42.35%) 419. (0.00000) RY (24) S 5 s( 0.26%)p30.56( 8.07%)d60.47( 15.98%) f99.99( 57.34%)g69.42( 18.34%) 420. (0.00000) RY (25) S 5 s( 5.12%)p 1.36( 6.97%)d 1.16( 5.96%) f 6.04( 30.94%)g 9.96( 51.02%) 421. (0.00000) RY (26) S 5 s( 1.86%)p 5.62( 10.45%)d11.99( 22.31%) f19.35( 36.03%)g15.76( 29.34%) 422. (0.00000) RY (27) S 5 s( 5.92%)p 0.68( 4.01%)d 3.61( 21.38%) f 8.61( 50.95%)g 3.00( 17.74%) 423. (0.00000) RY (28) S 5 s( 8.32%)p 1.29( 10.73%)d 1.44( 12.00%) f 1.97( 16.37%)g 6.32( 52.57%) 424. (0.00000) RY (29) S 5 s( 8.59%)p 2.48( 21.35%)d 3.05( 26.23%) f 3.56( 30.56%)g 1.55( 13.28%) 425. (0.00000) RY (30) S 5 s( 13.75%)p 1.72( 23.65%)d 1.95( 26.77%) f 2.04( 28.10%)g 0.56( 7.73%) 426. (0.00000) RY (31) S 5 s( 9.89%)p 0.19( 1.86%)d 1.82( 18.03%) f 4.91( 48.60%)g 2.18( 21.61%) 427. (0.00000) RY (32) S 5 s( 19.82%)p 0.36( 7.05%)d 0.73( 14.47%) f 2.65( 52.46%)g 0.31( 6.19%) 428. (0.00000) RY (33) S 5 s( 1.01%)p27.24( 27.58%)d26.99( 27.33%) f25.35( 25.68%)g18.16( 18.40%) 429. (0.00000) RY (34) S 5 s( 1.85%)p 5.69( 10.52%)d22.61( 41.83%) f21.94( 40.59%)g 2.81( 5.21%) 430. (0.00000) RY (35) S 5 s( 6.60%)p 6.09( 40.23%)d 3.02( 19.97%) f 3.86( 25.46%)g 1.17( 7.74%) 431. (0.00000) RY (36) S 5 s( 5.92%)p 1.03( 6.11%)d 2.39( 14.14%) f 5.07( 30.02%)g 7.40( 43.81%) 432. (0.00000) RY (37) S 5 s( 2.04%)p 8.46( 17.30%)d11.33( 23.16%) f17.86( 36.52%)g10.26( 20.97%) 433. (0.00000) RY (38) S 5 s( 16.99%)p 0.33( 5.60%)d 2.42( 41.17%) f 1.22( 20.78%)g 0.91( 15.46%) 434. (0.00000) RY (39) S 5 s( 5.64%)p 1.47( 8.30%)d 7.07( 39.91%) f 7.53( 42.49%)g 0.65( 3.66%) 435. (0.00000) RY (40) S 5 s( 16.10%)p 0.83( 13.36%)d 0.94( 15.16%) f 3.09( 49.71%)g 0.35( 5.66%) 436. (0.00000) RY (41) S 5 s( 3.00%)p 5.94( 17.82%)d18.30( 54.91%) f 6.86( 20.59%)g 1.23( 3.68%) 437. (0.00000) RY (42) S 5 s( 1.86%)p15.88( 29.54%)d27.23( 50.65%) f 8.07( 15.00%)g 1.59( 2.95%) 438. (0.00000) RY (43) S 5 s( 6.68%)p 2.16( 14.43%)d 7.27( 48.54%) f 3.52( 23.49%)g 1.03( 6.86%) 439. (0.00000) RY (44) S 5 s( 4.98%)p 5.53( 27.51%)d12.67( 63.09%) f 0.75( 3.72%)g 0.14( 0.70%) 440. (0.00000) RY (45) S 5 s( 6.38%)p 1.46( 9.32%)d 4.77( 30.44%) f 7.70( 49.13%)g 0.74( 4.73%) 441. (0.00000) RY (46) S 5 s( 0.86%)p17.51( 15.06%)d77.48( 66.61%) f18.95( 16.29%)g 1.37( 1.18%) 442. (0.00000) RY (47) S 5 s( 4.89%)p 3.20( 15.62%)d14.10( 68.92%) f 1.90( 9.29%)g 0.26( 1.28%) 443. (0.00000) RY (48) S 5 s( 0.92%)p13.53( 12.44%)d27.34( 25.14%) f64.46( 59.26%)g 2.44( 2.24%) 444. (0.00000) RY (49) S 5 s( 12.14%)p 2.06( 25.00%)d 1.54( 18.65%) f 3.46( 42.01%)g 0.18( 2.21%) 445. (0.00000) RY (50) S 5 s( 99.66%)p 0.00( 0.15%)d 0.00( 0.10%) f 0.00( 0.06%)g 0.00( 0.04%) 446. (0.00000) RY (51) S 5 s( 96.61%)p 0.02( 2.28%)d 0.01( 0.75%) f 0.00( 0.28%)g 0.00( 0.08%) 447. (0.00000) RY (52) S 5 s( 1.45%)p59.37( 86.22%)d 3.60( 5.23%) f 1.56( 2.27%)g 3.32( 4.83%) 448. (0.00000) RY (53) S 5 s( 27.77%)p 1.95( 54.20%)d 0.29( 8.05%) f 0.21( 5.90%)g 0.15( 4.07%) 449. (0.00000) RY (54) S 5 s( 7.55%)p 0.20( 1.49%)d 9.75( 73.66%) f 1.98( 14.98%)g 0.31( 2.32%) 450. (0.00000) RY (55) S 5 s( 29.48%)p 1.72( 50.82%)d 0.56( 16.38%) f 0.08( 2.25%)g 0.04( 1.07%) 451. (0.00000) RY (56) S 5 s( 4.99%)p 2.44( 12.14%)d 3.81( 19.01%) f 3.87( 19.32%)g 8.93( 44.54%) 452. (0.00000) RY (57) S 5 s( 10.31%)p 2.84( 29.31%)d 1.33( 13.72%) f 2.30( 23.68%)g 2.23( 22.98%) 453. (0.00000) RY (58) S 5 s( 10.20%)p 4.06( 41.38%)d 0.85( 8.63%) f 1.77( 18.07%)g 2.13( 21.72%) 454. (0.00000) RY (59) S 5 s( 3.73%)p 2.07( 7.71%)d 9.36( 34.91%) f 1.46( 5.43%)g12.93( 48.22%) 455. (0.00000) RY (60) S 5 s( 0.41%)p 2.60( 1.07%)d55.88( 22.91%) f87.39( 35.83%)g97.07( 39.79%) 456. (0.00000) RY (61) S 5 s( 0.90%)p 7.97( 7.17%)d27.69( 24.90%) f42.02( 37.79%)g32.52( 29.24%) 457. (0.00418) RY ( 1) N 6 s( 13.94%)p 6.07( 84.54%)d 0.10( 1.41%) f 0.01( 0.12%)g 0.00( 0.00%) 0.0000 0.0099 0.3730 0.0090 -0.0031 -0.0034 0.0002 -0.0270 0.3557 0.0914 0.0019 0.0180 -0.8312 -0.0543 -0.0002 0.0012 0.1248 0.0100 -0.0044 0.0607 0.0106 0.0009 -0.0066 0.0043 -0.0012 0.0088 -0.0002 -0.0010 -0.0018 -0.0640 -0.0002 0.0273 0.0726 -0.0020 -0.0006 0.0064 0.0227 -0.0018 0.0082 -0.0092 -0.0030 0.0045 0.0024 -0.0018 0.0134 -0.0031 0.0149 -0.0031 -0.0020 -0.0006 -0.0005 -0.0027 -0.0020 0.0005 -0.0003 0.0031 0.0013 458. (0.00290) RY ( 2) N 6 s( 0.45%)p99.99( 96.90%)d 5.50( 2.47%) f 0.39( 0.18%)g 0.02( 0.01%) 0.0000 0.0013 0.0664 0.0085 0.0012 -0.0002 0.0001 -0.0020 0.2171 0.0840 -0.0010 0.0040 -0.0030 -0.0660 0.0020 -0.0163 -0.9402 0.1611 0.0147 0.0392 0.0380 0.0007 0.0194 0.0268 0.0038 -0.0295 0.1006 0.0010 -0.0119 0.0269 -0.0025 0.0782 -0.0509 -0.0010 0.0062 0.0044 0.0172 -0.0077 0.0086 0.0026 -0.0275 0.0149 -0.0107 0.0083 0.0045 -0.0002 -0.0070 0.0052 -0.0041 0.0028 0.0073 -0.0021 -0.0014 -0.0007 -0.0001 0.0007 0.0013 459. (0.00150) RY ( 3) N 6 s( 0.60%)p99.99( 92.42%)d10.67( 6.40%) f 0.93( 0.56%)g 0.04( 0.03%) 0.0000 0.0000 0.0769 0.0088 -0.0021 0.0000 0.0000 -0.0019 0.8290 0.0014 -0.0054 0.0171 0.4251 -0.1086 -0.0247 0.0010 0.2086 0.0058 0.0041 0.0960 0.1290 0.0035 0.0482 -0.0965 -0.0052 0.0131 -0.0978 -0.0041 0.0546 0.0452 0.0044 0.0155 -0.1069 -0.0051 -0.0013 0.0000 0.0577 -0.0203 -0.0169 0.0017 0.0260 -0.0176 0.0137 -0.0043 0.0054 0.0069 -0.0126 0.0107 0.0045 0.0048 -0.0014 -0.0021 -0.0122 0.0036 -0.0030 -0.0019 0.0053 460. (0.00062) RY ( 4) N 6 s( 58.17%)p 0.50( 29.28%)d 0.20( 11.45%) f 0.02( 1.07%)g 0.00( 0.03%) 0.0000 -0.0103 0.7616 -0.0364 -0.0140 0.0042 0.0010 -0.0048 -0.2451 0.3365 -0.0139 0.0110 0.2851 -0.1475 0.0221 0.0059 0.0562 0.1113 -0.0034 0.1268 -0.2459 0.0048 -0.0174 -0.0313 -0.0012 0.0651 -0.0381 -0.0051 -0.1022 0.0789 0.0003 0.0747 -0.0932 0.0024 0.0164 -0.0040 -0.0393 0.0107 -0.0430 0.0038 0.0270 -0.0092 -0.0193 0.0115 -0.0635 0.0319 -0.0215 0.0046 0.0016 -0.0027 0.0067 0.0100 0.0076 -0.0019 0.0037 -0.0065 -0.0070 461. (0.00037) RY ( 5) N 6 s( 2.75%)p 3.31( 9.10%)d31.58( 86.89%) f 0.42( 1.16%)g 0.03( 0.09%) 0.0000 -0.0009 0.1654 -0.0074 0.0104 0.0030 0.0004 -0.0072 -0.0189 -0.2684 -0.0046 -0.0041 0.0429 -0.1268 0.0136 0.0090 -0.0044 -0.0181 -0.0027 -0.0489 0.1353 0.0041 -0.4483 0.6064 0.0076 0.0689 -0.0241 0.0140 0.3010 -0.3011 0.0111 -0.0255 -0.3029 -0.0050 0.0239 -0.0242 -0.0102 0.0083 -0.0331 0.0095 0.0357 0.0126 0.0481 -0.0464 -0.0199 -0.0066 -0.0484 0.0213 0.0046 -0.0072 0.0205 0.0026 0.0004 0.0165 -0.0090 0.0015 0.0073 462. (0.00030) RY ( 6) N 6 s( 0.31%)p25.25( 7.77%)d99.99( 89.60%) f 7.17( 2.20%)g 0.41( 0.13%) 0.0000 0.0021 0.0463 0.0300 0.0033 0.0038 0.0002 -0.0061 -0.1200 -0.0601 -0.0034 -0.0087 -0.0162 -0.2181 0.0287 -0.0005 -0.0415 0.0954 0.0015 -0.0999 0.0589 -0.0012 0.2551 -0.5110 0.0002 0.0615 -0.1384 -0.0129 0.4084 -0.5696 0.0154 -0.0737 -0.1906 -0.0068 -0.0060 0.0124 -0.0366 0.0029 -0.0267 0.0150 0.0003 -0.0016 -0.0847 0.0353 0.0567 -0.0584 -0.0637 0.0220 0.0118 0.0123 0.0190 0.0036 0.0025 -0.0208 0.0091 -0.0081 0.0035 463. (0.00021) RY ( 7) N 6 s( 4.08%)p14.18( 57.90%)d 8.93( 36.46%) f 0.37( 1.51%)g 0.01( 0.05%) 0.0000 0.0004 0.2005 0.0089 0.0218 0.0094 0.0005 -0.0087 -0.0558 -0.3834 0.0240 -0.0032 0.0472 -0.3775 0.0565 -0.0118 -0.0524 -0.5257 0.0324 0.1038 -0.0131 -0.0003 0.2365 0.0095 -0.0100 -0.2946 0.2828 -0.0085 0.2116 0.1715 -0.0151 0.0573 0.2302 0.0041 0.0136 0.0031 0.0580 -0.0113 0.0582 -0.0110 0.0648 0.0218 -0.0185 0.0428 -0.0198 -0.0168 0.0184 -0.0032 0.0055 0.0029 -0.0166 0.0049 -0.0012 -0.0078 0.0030 -0.0028 -0.0076 464. (0.00019) RY ( 8) N 6 s( 2.57%)p23.44( 60.20%)d13.97( 35.88%) f 0.51( 1.32%)g 0.01( 0.03%) 0.0000 -0.0003 0.1525 -0.0248 0.0422 0.0046 0.0011 -0.0072 -0.0085 -0.5737 0.0038 -0.0077 0.0050 -0.0235 0.0511 0.0119 -0.0141 0.5154 -0.0590 -0.0021 -0.0848 -0.0005 -0.1087 -0.1468 -0.0109 0.2152 -0.1061 -0.0153 0.1019 0.2818 -0.0119 -0.2635 0.3174 0.0144 -0.0024 0.0007 0.0413 0.0131 0.0029 -0.0063 -0.0223 -0.0288 0.0134 -0.0358 -0.0876 0.0128 -0.0227 -0.0086 -0.0073 -0.0095 0.0074 0.0054 -0.0002 0.0065 0.0002 -0.0015 -0.0065 465. (0.00013) RY ( 9) N 6 s( 4.11%)p15.68( 64.44%)d 6.28( 25.81%) f 1.30( 5.35%)g 0.07( 0.29%) 0.0000 0.0002 0.2022 -0.0133 0.0068 -0.0035 0.0018 -0.0026 0.0465 -0.3910 -0.0743 0.0038 -0.0261 0.6470 0.0240 -0.0046 -0.0725 -0.2418 -0.0127 0.0585 -0.1918 0.0337 0.1073 -0.1372 -0.0121 0.0186 -0.0078 0.0147 -0.0814 0.0063 0.0059 0.0596 -0.4189 0.0001 0.0408 0.0001 0.0499 -0.0303 0.0520 0.0360 0.0316 -0.0011 -0.1161 0.0671 -0.0822 0.0352 -0.1309 0.0172 -0.0105 0.0024 0.0308 0.0111 0.0102 -0.0085 0.0233 0.0120 -0.0289 466. (0.00011) RY (10) N 6 s( 0.80%)p13.67( 10.96%)d86.44( 69.29%) f23.31( 18.69%)g 0.32( 0.26%) 0.0000 0.0011 0.0669 -0.0516 0.0295 0.0030 -0.0015 -0.0030 -0.0040 0.1531 0.0455 -0.0039 0.0200 0.0324 0.0343 0.0268 -0.0313 -0.2808 -0.0299 -0.0768 0.2225 0.0143 -0.2002 -0.1789 0.0134 0.4222 0.4204 0.0126 -0.0015 0.0511 -0.0025 -0.4547 -0.0228 -0.0072 -0.1791 0.1039 0.2327 -0.0520 -0.1920 0.0683 -0.1599 0.0742 -0.0759 0.0330 -0.0616 0.0576 -0.0060 0.0246 -0.0101 0.0113 0.0365 -0.0134 -0.0148 -0.0006 0.0148 -0.0196 0.0015 467. (0.00008) RY (11) N 6 s( 1.61%)p 3.71( 5.96%)d42.64( 68.52%) f14.75( 23.70%)g 0.13( 0.21%) 468. (0.00007) RY (12) N 6 s( 11.06%)p 1.20( 13.31%)d 5.93( 65.60%) f 0.88( 9.77%)g 0.02( 0.27%) 469. (0.00005) RY (13) N 6 s( 1.39%)p 4.24( 5.88%)d24.02( 33.32%) f42.20( 58.54%)g 0.64( 0.88%) 470. (0.00004) RY (14) N 6 s( 0.64%)p 3.26( 2.07%)d99.99( 63.85%) f51.79( 32.89%)g 0.87( 0.55%) 471. (0.00003) RY (15) N 6 s( 0.91%)p14.91( 13.57%)d68.48( 62.30%) f24.75( 22.52%)g 0.76( 0.70%) 472. (0.00001) RY (16) N 6 s( 5.97%)p 2.55( 15.23%)d 6.66( 39.81%) f 6.35( 37.96%)g 0.17( 1.04%) 473. (0.00001) RY (17) N 6 s( 9.00%)p 2.34( 21.05%)d 1.80( 16.18%) f 5.80( 52.22%)g 0.17( 1.55%) 474. (0.00001) RY (18) N 6 s( 21.16%)p 1.69( 35.79%)d 1.50( 31.81%) f 0.44( 9.40%)g 0.09( 1.85%) 475. (0.00001) RY (19) N 6 s( 22.52%)p 0.41( 9.24%)d 1.58( 35.58%) f 1.41( 31.73%)g 0.04( 0.93%) 476. (0.00001) RY (20) N 6 s( 4.33%)p 6.98( 30.18%)d 9.80( 42.39%) f 5.14( 22.24%)g 0.20( 0.86%) 477. (0.00000) RY (21) N 6 s( 42.63%)p 0.30( 12.66%)d 0.49( 21.00%) f 0.48( 20.28%)g 0.08( 3.44%) 478. (0.00000) RY (22) N 6 s( 3.28%)p 2.36( 7.74%)d 6.80( 22.29%) f19.10( 62.61%)g 1.25( 4.09%) 479. (0.00000) RY (23) N 6 s( 0.90%)p 1.79( 1.60%)d50.08( 44.89%) f27.86( 24.98%)g30.82( 27.63%) 480. (0.00000) RY (24) N 6 s( 1.26%)p 1.81( 2.29%)d19.14( 24.19%) f47.82( 60.45%)g 9.34( 11.80%) 481. (0.00000) RY (25) N 6 s( 7.31%)p 2.22( 16.25%)d 0.90( 6.59%) f 6.00( 43.88%)g 3.55( 25.98%) 482. (0.00000) RY (26) N 6 s( 11.68%)p 0.36( 4.23%)d 0.56( 6.59%) f 2.89( 33.71%)g 3.75( 43.80%) 483. (0.00000) RY (27) N 6 s( 8.49%)p 0.28( 2.38%)d 1.13( 9.57%) f 6.97( 59.23%)g 2.39( 20.33%) 484. (0.00000) RY (28) N 6 s( 9.80%)p 0.28( 2.77%)d 0.75( 7.34%) f 3.12( 30.54%)g 5.06( 49.55%) 485. (0.00000) RY (29) N 6 s( 13.83%)p 1.59( 21.99%)d 1.74( 24.06%) f 2.17( 29.97%)g 0.73( 10.15%) 486. (0.00000) RY (30) N 6 s( 49.11%)p 0.27( 13.31%)d 0.19( 9.49%) f 0.52( 25.75%)g 0.05( 2.34%) 487. (0.00000) RY (31) N 6 s( 9.74%)p 1.65( 16.04%)d 0.48( 4.63%) f 5.41( 52.66%)g 1.74( 16.92%) 488. (0.00000) RY (32) N 6 s( 5.54%)p 6.30( 34.88%)d 5.48( 30.34%) f 4.56( 25.25%)g 0.72( 3.99%) 489. (0.00000) RY (33) N 6 s( 4.56%)p 6.51( 29.71%)d 3.89( 17.74%) f 9.70( 44.25%)g 0.82( 3.74%) 490. (0.00000) RY (34) N 6 s( 2.03%)p14.03( 28.54%)d10.31( 20.97%) f22.18( 45.11%)g 1.65( 3.35%) 491. (0.00000) RY (35) N 6 s( 2.05%)p 9.81( 20.14%)d11.02( 22.62%) f25.18( 51.70%)g 1.70( 3.49%) 492. (0.00000) RY (36) N 6 s( 93.82%)p 0.00( 0.02%)d 0.01( 0.69%) f 0.01( 1.19%)g 0.05( 4.28%) 493. (0.00000) RY (37) N 6 s( 4.89%)p 0.07( 0.33%)d 0.78( 3.84%) f 1.49( 7.28%)g17.10( 83.66%) 494. (0.00000) RY (38) N 6 s( 3.63%)p 0.09( 0.32%)d 3.58( 13.00%) f 2.53( 9.20%)g20.32( 73.84%) 495. (0.00000) RY (39) N 6 s( 2.30%)p 0.38( 0.87%)d 2.72( 6.24%) f 7.30( 16.77%)g32.15( 73.83%) 496. (0.00000) RY (40) N 6 s( 2.28%)p 0.43( 0.99%)d 8.84( 20.20%) f 9.55( 21.80%)g23.96( 54.72%) 497. (0.00000) RY (41) N 6 s( 8.56%)p 0.09( 0.73%)d 1.19( 10.22%) f 2.21( 18.90%)g 7.19( 61.58%) 498. (0.00000) RY (42) N 6 s( 11.29%)p 0.07( 0.74%)d 2.37( 26.76%) f 3.92( 44.22%)g 1.50( 16.98%) 499. (0.00000) RY (43) N 6 s( 0.34%)p 1.28( 0.43%)d56.10( 18.93%) f63.56( 21.45%)g99.99( 58.85%) 500. (0.00000) RY (44) N 6 s( 0.92%)p 4.55( 4.20%)d32.70( 30.16%) f42.88( 39.55%)g27.29( 25.17%) 501. (0.00000) RY (45) N 6 s( 2.40%)p 0.31( 0.75%)d 8.67( 20.84%) f17.53( 42.13%)g14.10( 33.88%) 502. (0.00000) RY (46) N 6 s( 4.62%)p 0.05( 0.23%)d13.77( 63.65%) f 5.36( 24.75%)g 1.46( 6.75%) 503. (0.00000) RY (47) N 6 s( 23.75%)p 0.07( 1.61%)d 1.24( 29.50%) f 1.13( 26.84%)g 0.77( 18.30%) 504. (0.00000) RY (48) N 6 s( 0.37%)p 8.83( 3.25%)d60.40( 22.20%) f99.99( 49.77%)g66.41( 24.41%) 505. (0.00000) RY (49) N 6 s( 0.13%)p 8.47( 1.13%)d99.99( 25.21%) f99.99( 53.44%)g99.99( 20.09%) 506. (0.00000) RY (50) N 6 s( 1.04%)p 2.50( 2.60%)d22.16( 23.06%) f29.58( 30.79%)g40.83( 42.50%) 507. (0.00000) RY (51) N 6 s( 0.65%)p 1.26( 0.82%)d75.96( 49.18%) f46.27( 29.95%)g29.98( 19.41%) 508. (0.00000) RY (52) N 6 s( 0.44%)p 2.38( 1.04%)d88.18( 38.69%) f41.99( 18.42%)g94.36( 41.40%) 509. (0.00396) RY ( 1) N 7 s( 13.31%)p 6.41( 85.27%)d 0.09( 1.26%) f 0.01( 0.15%)g 0.00( 0.00%) 0.0000 0.0100 0.3645 0.0136 -0.0022 -0.0027 0.0003 -0.0278 0.5368 0.1254 0.0021 -0.0171 0.7039 0.0438 0.0004 -0.0012 -0.2243 0.0082 -0.0038 -0.0678 -0.0414 0.0002 -0.0010 0.0152 0.0004 0.0169 -0.0233 -0.0014 -0.0228 -0.0589 0.0012 0.0211 0.0277 0.0022 -0.0238 0.0130 0.0126 -0.0043 0.0173 -0.0014 -0.0037 0.0064 -0.0046 0.0019 -0.0039 0.0014 -0.0146 -0.0016 -0.0020 -0.0005 0.0015 0.0017 0.0017 -0.0014 0.0033 0.0037 -0.0013 510. (0.00275) RY ( 2) N 7 s( 0.14%)p99.99( 97.35%)d16.79( 2.34%) f 1.23( 0.17%)g 0.05( 0.01%) 0.0000 0.0024 0.0319 -0.0169 0.0086 -0.0025 -0.0001 -0.0064 -0.2720 -0.0175 0.0082 0.0054 0.4559 -0.0738 -0.0060 0.0141 0.8180 -0.1274 -0.0104 0.0118 0.0568 -0.0013 -0.0342 0.0954 0.0012 0.0038 -0.0413 -0.0050 -0.0160 -0.0331 0.0015 -0.0365 0.0728 -0.0001 -0.0066 -0.0061 -0.0072 0.0088 0.0049 0.0034 -0.0179 0.0142 -0.0052 -0.0012 0.0034 0.0021 -0.0290 0.0076 0.0066 0.0000 0.0035 0.0003 0.0017 -0.0032 -0.0012 0.0005 0.0005 511. (0.00195) RY ( 3) N 7 s( 0.54%)p99.99( 95.29%)d 7.03( 3.83%) f 0.60( 0.32%)g 0.03( 0.01%) 0.0000 0.0003 0.0736 -0.0050 -0.0006 -0.0015 0.0000 -0.0016 0.7274 -0.0447 -0.0028 -0.0149 -0.4299 0.0490 0.0123 0.0094 0.4794 -0.0627 -0.0186 -0.0028 -0.0036 0.0021 0.0325 -0.0639 -0.0024 -0.0431 0.1292 0.0070 0.0278 0.0351 -0.0009 0.0091 0.1114 0.0029 -0.0120 0.0020 -0.0080 0.0096 -0.0119 0.0046 0.0242 -0.0180 -0.0105 0.0119 0.0090 -0.0001 -0.0380 0.0090 0.0040 0.0071 -0.0029 0.0018 0.0031 0.0053 0.0038 -0.0002 -0.0043 512. (0.00059) RY ( 4) N 7 s( 58.11%)p 0.44( 25.48%)d 0.27( 15.49%) f 0.02( 0.88%)g 0.00( 0.04%) 0.0000 -0.0101 0.7616 -0.0263 -0.0185 0.0007 0.0006 -0.0040 -0.2300 0.3142 -0.0129 -0.0137 -0.2520 0.1499 -0.0060 0.0034 0.0724 0.1067 0.0129 -0.1217 0.2098 -0.0072 -0.0764 0.0956 -0.0042 -0.0586 0.1014 0.0003 -0.1189 0.0164 0.0011 0.1043 -0.2050 0.0041 0.0711 -0.0265 -0.0184 0.0137 -0.0196 0.0072 0.0363 -0.0027 0.0089 0.0046 -0.0071 0.0081 0.0210 -0.0092 0.0031 -0.0087 -0.0078 -0.0055 -0.0084 -0.0015 -0.0090 -0.0044 0.0032 513. (0.00033) RY ( 5) N 7 s( 0.36%)p 5.62( 2.00%)d99.99( 95.74%) f 5.05( 1.80%)g 0.29( 0.10%) 0.0000 -0.0032 0.0585 0.0013 -0.0109 0.0031 -0.0002 0.0063 0.0451 0.0601 -0.0150 -0.0066 -0.0555 -0.0772 0.0162 -0.0038 0.0059 -0.0663 -0.0178 0.1496 -0.1697 0.0011 -0.0231 0.1695 0.0124 0.3005 -0.4734 -0.0060 -0.4031 0.6215 -0.0049 0.0786 0.0858 -0.0026 0.0006 0.0075 -0.0156 -0.0112 -0.0645 0.0345 0.0532 -0.0161 0.0010 -0.0045 -0.0689 0.0631 -0.0144 0.0130 0.0053 -0.0074 0.0127 0.0066 0.0054 0.0228 0.0000 0.0119 0.0072 514. (0.00029) RY ( 6) N 7 s( 3.55%)p 2.34( 8.32%)d24.10( 85.46%) f 0.72( 2.56%)g 0.03( 0.12%) 0.0000 -0.0009 0.1852 0.0327 0.0001 0.0088 0.0003 -0.0017 -0.1061 0.0551 -0.0193 0.0005 -0.0464 0.0898 -0.0430 -0.0152 -0.0495 -0.2318 0.0003 0.0021 0.2769 0.0071 0.4311 -0.4561 0.0173 0.2514 -0.2459 0.0105 0.1351 -0.0946 0.0118 -0.1023 0.4712 0.0084 -0.0058 0.0322 -0.0838 0.0168 -0.0339 -0.0052 0.0528 -0.0124 0.0859 -0.0530 0.0306 -0.0170 0.0402 0.0062 0.0109 0.0034 0.0043 0.0069 0.0174 -0.0106 -0.0183 -0.0104 0.0122 515. (0.00023) RY ( 7) N 7 s( 0.99%)p59.42( 59.07%)d38.68( 38.45%) f 1.43( 1.42%)g 0.06( 0.06%) 0.0000 0.0016 0.0979 -0.0023 0.0165 0.0082 0.0005 -0.0136 -0.0329 -0.4112 0.0376 0.0086 -0.0131 0.5597 -0.0548 -0.0047 -0.0068 -0.3186 0.0311 -0.1873 -0.1719 -0.0013 0.0101 0.2378 -0.0063 0.1995 -0.1646 -0.0033 0.3660 0.0199 -0.0079 0.1470 -0.2007 -0.0034 -0.0036 0.0073 -0.0447 0.0044 -0.0036 -0.0220 0.0567 0.0193 -0.0659 -0.0028 -0.0355 -0.0009 -0.0491 -0.0024 -0.0078 0.0087 -0.0070 -0.0041 -0.0002 0.0143 0.0108 -0.0059 -0.0066 516. (0.00020) RY ( 8) N 7 s( 6.76%)p 9.96( 67.34%)d 3.52( 23.83%) f 0.30( 2.00%)g 0.01( 0.07%) 0.0000 -0.0019 0.2557 0.0195 0.0405 0.0137 0.0014 0.0025 -0.0432 -0.1523 -0.0193 -0.0028 -0.0480 -0.4948 -0.0071 -0.0051 -0.0807 -0.6269 0.0347 0.1584 -0.2777 0.0020 0.0453 -0.1047 -0.0263 0.0543 0.2479 0.0091 -0.0507 -0.0726 0.0059 -0.0510 -0.2176 -0.0083 -0.0060 0.0269 -0.0127 -0.0360 -0.0243 -0.0110 0.0592 -0.0537 -0.0418 -0.0019 -0.0646 0.0344 0.0590 -0.0112 -0.0121 -0.0124 -0.0102 -0.0066 -0.0042 0.0096 -0.0076 0.0003 0.0082 517. (0.00016) RY ( 9) N 7 s( 5.90%)p 5.18( 30.55%)d 9.39( 55.33%) f 1.36( 8.02%)g 0.03( 0.20%) 0.0000 0.0031 0.2385 -0.0427 0.0154 -0.0021 0.0008 -0.0018 0.0224 -0.5194 -0.0478 0.0004 -0.0180 -0.0391 -0.0570 0.0251 -0.0248 0.1469 -0.0708 0.1167 0.1539 -0.0135 -0.3962 -0.1169 0.0072 -0.1767 -0.2536 -0.0079 -0.0023 0.0176 -0.0048 -0.4987 0.0201 0.0126 0.0091 0.0224 0.0705 -0.0359 0.0449 -0.0075 0.0920 -0.0087 0.1272 -0.0543 -0.0191 -0.0038 0.2045 -0.0376 -0.0198 -0.0278 -0.0162 0.0040 -0.0107 0.0007 -0.0146 -0.0072 0.0147 518. (0.00013) RY (10) N 7 s( 0.82%)p53.58( 43.87%)d52.41( 42.91%) f15.02( 12.30%)g 0.13( 0.10%) 0.0000 -0.0007 0.0880 -0.0189 0.0021 -0.0090 0.0018 -0.0068 0.0092 -0.5153 -0.0406 0.0028 0.0663 -0.3297 -0.0102 -0.0161 -0.0499 0.2347 -0.0174 -0.1770 0.3738 -0.0031 0.2573 0.1376 0.0109 0.0655 0.2098 0.0072 0.0145 0.2147 -0.0167 0.2720 0.0608 0.0117 0.0944 -0.0640 -0.1996 0.0525 -0.1594 0.0448 -0.0364 -0.0025 -0.1672 0.0437 -0.0470 -0.0024 -0.0617 0.0526 0.0070 -0.0253 -0.0060 0.0107 0.0071 -0.0007 -0.0040 0.0119 0.0002 519. (0.00008) RY (11) N 7 s( 2.29%)p 3.10( 7.10%)d26.86( 61.45%) f12.51( 28.62%)g 0.24( 0.54%) 520. (0.00006) RY (12) N 7 s( 5.93%)p 1.99( 11.79%)d11.16( 66.20%) f 2.66( 15.80%)g 0.05( 0.28%) 521. (0.00005) RY (13) N 7 s( 0.51%)p 5.77( 2.95%)d99.99( 57.92%) f74.84( 38.26%)g 0.71( 0.36%) 522. (0.00004) RY (14) N 7 s( 2.17%)p 2.22( 4.81%)d28.27( 61.35%) f14.22( 30.86%)g 0.37( 0.81%) 523. (0.00003) RY (15) N 7 s( 0.33%)p30.27( 10.02%)d99.99( 37.76%) f99.99( 51.24%)g 1.97( 0.65%) 524. (0.00002) RY (16) N 7 s( 0.53%)p24.36( 12.81%)d99.99( 64.19%) f41.24( 21.69%)g 1.51( 0.79%) 525. (0.00001) RY (17) N 7 s( 1.00%)p18.21( 18.18%)d59.21( 59.10%) f19.42( 19.39%)g 2.35( 2.34%) 526. (0.00001) RY (18) N 7 s( 46.83%)p 0.30( 13.97%)d 0.16( 7.44%) f 0.63( 29.45%)g 0.05( 2.31%) 527. (0.00001) RY (19) N 7 s( 2.19%)p16.61( 36.38%)d 9.68( 21.20%) f17.86( 39.12%)g 0.50( 1.10%) 528. (0.00001) RY (20) N 7 s( 10.96%)p 1.57( 17.26%)d 4.20( 46.05%) f 2.22( 24.36%)g 0.12( 1.37%) 529. (0.00001) RY (21) N 7 s( 9.29%)p 1.78( 16.53%)d 2.20( 20.48%) f 5.53( 51.39%)g 0.25( 2.31%) 530. (0.00000) RY (22) N 7 s( 31.55%)p 1.48( 46.66%)d 0.10( 3.30%) f 0.53( 16.73%)g 0.06( 1.76%) 531. (0.00000) RY (23) N 7 s( 0.45%)p 1.68( 0.76%)d81.11( 36.62%) f99.99( 50.51%)g25.84( 11.67%) 532. (0.00000) RY (24) N 7 s( 1.52%)p 2.56( 3.88%)d23.22( 35.22%) f19.45( 29.50%)g19.71( 29.89%) 533. (0.00000) RY (25) N 7 s( 10.75%)p 0.46( 5.00%)d 1.43( 15.34%) f 2.41( 25.92%)g 4.00( 42.99%) 534. (0.00000) RY (26) N 7 s( 0.83%)p 1.48( 1.22%)d15.36( 12.72%) f68.79( 56.95%)g34.16( 28.28%) 535. (0.00000) RY (27) N 7 s( 9.23%)p 0.65( 6.04%)d 1.45( 13.34%) f 4.43( 40.90%)g 3.30( 30.49%) 536. (0.00000) RY (28) N 7 s( 22.86%)p 0.18( 4.02%)d 0.28( 6.29%) f 1.03( 23.56%)g 1.89( 43.27%) 537. (0.00000) RY (29) N 7 s( 30.42%)p 0.71( 21.67%)d 0.13( 4.08%) f 1.12( 34.02%)g 0.32( 9.81%) 538. (0.00000) RY (30) N 7 s( 33.36%)p 0.42( 14.10%)d 0.49( 16.50%) f 0.85( 28.47%)g 0.23( 7.58%) 539. (0.00000) RY (31) N 7 s( 6.19%)p 5.69( 35.23%)d 3.09( 19.11%) f 4.77( 29.54%)g 1.60( 9.92%) 540. (0.00000) RY (32) N 7 s( 6.72%)p 4.95( 33.25%)d 2.32( 15.60%) f 6.23( 41.91%)g 0.37( 2.51%) 541. (0.00000) RY (33) N 7 s( 5.98%)p 0.82( 4.92%)d 2.77( 16.57%) f11.82( 70.68%)g 0.31( 1.85%) 542. (0.00000) RY (34) N 7 s( 17.87%)p 0.62( 11.00%)d 0.80( 14.21%) f 2.95( 52.77%)g 0.23( 4.14%) 543. (0.00000) RY (35) N 7 s( 10.21%)p 2.25( 22.94%)d 3.94( 40.27%) f 2.09( 21.33%)g 0.51( 5.24%) 544. (0.00000) RY (36) N 7 s( 91.97%)p 0.00( 0.03%)d 0.00( 0.21%) f 0.05( 4.81%)g 0.03( 2.98%) 545. (0.00000) RY (37) N 7 s( 1.43%)p 0.11( 0.15%)d 4.01( 5.72%) f 9.12( 13.01%)g55.81( 79.68%) 546. (0.00000) RY (38) N 7 s( 3.68%)p 0.30( 1.09%)d 1.09( 4.02%) f 6.75( 24.82%)g18.05( 66.40%) 547. (0.00000) RY (39) N 7 s( 6.17%)p 0.07( 0.41%)d 1.68( 10.35%) f 2.61( 16.12%)g10.85( 66.95%) 548. (0.00000) RY (40) N 7 s( 2.78%)p 0.05( 0.15%)d 5.84( 16.23%) f 6.87( 19.09%)g22.21( 61.74%) 549. (0.00000) RY (41) N 7 s( 10.62%)p 0.18( 1.91%)d 0.58( 6.15%) f 3.80( 40.42%)g 3.85( 40.89%) 550. (0.00000) RY (42) N 7 s( 0.79%)p 0.85( 0.67%)d45.73( 36.33%) f24.26( 19.27%)g54.04( 42.93%) 551. (0.00000) RY (43) N 7 s( 1.04%)p 0.60( 0.62%)d 8.10( 8.41%) f30.74( 31.90%)g55.93( 58.03%) 552. (0.00000) RY (44) N 7 s( 1.11%)p 1.88( 2.09%)d34.11( 37.85%) f23.17( 25.71%)g29.96( 33.25%) 553. (0.00000) RY (45) N 7 s( 8.52%)p 0.17( 1.46%)d 2.39( 20.35%) f 6.87( 58.57%)g 1.30( 11.10%) 554. (0.00000) RY (46) N 7 s( 2.15%)p 2.00( 4.30%)d 6.21( 13.37%) f20.35( 43.81%)g16.89( 36.37%) 555. (0.00000) RY (47) N 7 s( 0.54%)p 3.09( 1.67%)d66.08( 35.72%) f83.45( 45.11%)g31.36( 16.95%) 556. (0.00000) RY (48) N 7 s( 1.80%)p 1.18( 2.12%)d22.60( 40.66%) f15.06( 27.08%)g15.76( 28.34%) 557. (0.00000) RY (49) N 7 s( 2.17%)p 1.22( 2.65%)d18.45( 40.10%) f14.85( 32.28%)g10.49( 22.79%) 558. (0.00000) RY (50) N 7 s( 3.43%)p 0.41( 1.42%)d 9.85( 33.84%) f 8.71( 29.91%)g 9.14( 31.39%) 559. (0.00000) RY (51) N 7 s( 1.08%)p 1.35( 1.46%)d40.79( 44.12%) f33.03( 35.73%)g16.28( 17.61%) 560. (0.00000) RY (52) N 7 s( 0.26%)p 4.38( 1.15%)d99.99( 29.30%) f99.99( 29.69%)g99.99( 39.60%) 561. (0.00240) RY ( 1) O 8 s( 1.16%)p82.78( 96.20%)d 2.13( 2.48%) f 0.13( 0.16%)g 0.00( 0.00%) 0.0000 -0.0008 0.1077 0.0051 -0.0024 -0.0004 -0.0001 0.0001 0.0990 0.0025 -0.0015 0.0204 -0.9741 -0.0272 0.0024 -0.0043 0.0412 -0.0230 0.0060 0.0998 -0.0136 0.0015 -0.0041 0.0087 -0.0009 -0.0762 -0.0916 0.0046 -0.0084 0.0010 0.0004 0.0140 0.0066 0.0010 0.0016 0.0014 0.0033 0.0008 -0.0261 -0.0172 0.0011 -0.0007 0.0234 -0.0010 0.0027 -0.0007 -0.0031 0.0004 -0.0006 0.0006 -0.0046 0.0001 0.0008 0.0000 0.0001 0.0000 0.0000 562. (0.00202) RY ( 2) O 8 s( 30.97%)p 2.11( 65.44%)d 0.11( 3.30%) f 0.01( 0.28%)g 0.00( 0.00%) 0.0000 -0.0027 0.5561 0.0198 -0.0086 -0.0023 0.0000 -0.0029 0.7238 0.0014 -0.0036 -0.0019 0.1514 0.0071 -0.0011 -0.0288 0.3139 -0.0884 0.0213 -0.0084 -0.0033 0.0003 0.0063 0.0704 -0.0043 0.0071 0.0125 -0.0014 -0.0415 0.0487 -0.0011 0.1466 0.0456 0.0057 0.0356 0.0097 0.0208 0.0105 0.0007 0.0026 0.0287 0.0010 -0.0046 -0.0004 0.0005 -0.0014 0.0017 -0.0004 -0.0001 0.0052 0.0008 0.0038 -0.0004 -0.0002 -0.0002 -0.0001 -0.0001 563. (0.00137) RY ( 3) O 8 s( 37.78%)p 1.58( 59.55%)d 0.07( 2.49%) f 0.00( 0.18%)g 0.00( 0.01%) 0.0000 -0.0071 0.6135 0.0364 0.0024 -0.0005 0.0005 0.0210 -0.6637 0.0402 0.0026 0.0001 0.0201 -0.0012 0.0015 -0.0164 0.3585 -0.1526 0.0200 -0.0119 0.0061 -0.0007 -0.0686 -0.0660 -0.0031 -0.0067 -0.0002 -0.0010 0.0272 -0.0100 0.0005 0.0813 0.0894 0.0112 -0.0106 0.0266 -0.0262 -0.0159 0.0022 -0.0014 0.0004 0.0008 0.0011 0.0006 -0.0050 0.0006 -0.0024 0.0004 0.0025 -0.0067 -0.0001 0.0004 0.0005 -0.0006 -0.0001 -0.0001 -0.0001 564. (0.00039) RY ( 4) O 8 s( 27.59%)p 2.47( 68.17%)d 0.14( 3.94%) f 0.01( 0.28%)g 0.00( 0.02%) 0.0000 0.0002 0.5211 -0.0638 0.0095 -0.0127 -0.0009 0.0089 -0.0212 -0.0479 0.0128 0.0018 0.0154 -0.0079 0.0023 -0.0133 -0.8198 0.0787 0.0057 -0.0118 0.0038 -0.0010 0.0211 0.0319 0.0039 -0.0040 0.0102 0.0004 -0.0146 0.0174 0.0002 -0.0367 -0.1881 -0.0200 -0.0382 -0.0338 -0.0050 0.0080 -0.0012 0.0030 0.0080 0.0023 0.0034 -0.0004 -0.0006 -0.0004 -0.0010 -0.0001 -0.0124 0.0025 0.0010 0.0014 0.0002 0.0001 0.0001 0.0000 -0.0002 565. (0.00010) RY ( 5) O 8 s( 0.10%)p45.69( 4.57%)d99.99( 93.49%) f17.22( 1.72%)g 1.19( 0.12%) 566. (0.00006) RY ( 6) O 8 s( 0.61%)p26.26( 15.93%)d99.99( 82.20%) f 2.07( 1.26%)g 0.01( 0.01%) 567. (0.00005) RY ( 7) O 8 s( 2.26%)p 5.89( 13.32%)d36.75( 83.12%) f 0.57( 1.29%)g 0.00( 0.01%) 568. (0.00004) RY ( 8) O 8 s( 0.01%)p 1.00( 4.35%)d21.38( 93.06%) f 0.57( 2.46%)g 0.03( 0.12%) 569. (0.00003) RY ( 9) O 8 s( 7.03%)p 1.37( 9.64%)d11.00( 77.38%) f 0.80( 5.66%)g 0.04( 0.29%) 570. (0.00002) RY (10) O 8 s( 1.38%)p40.54( 55.93%)d24.68( 34.05%) f 6.12( 8.45%)g 0.14( 0.20%) 571. (0.00001) RY (11) O 8 s( 6.39%)p 1.74( 11.11%)d 9.55( 61.01%) f 3.28( 20.99%)g 0.08( 0.51%) 572. (0.00001) RY (12) O 8 s( 14.02%)p 3.22( 45.22%)d 1.90( 26.61%) f 0.99( 13.93%)g 0.02( 0.22%) 573. (0.00001) RY (13) O 8 s( 0.18%)p87.31( 15.41%)d99.99( 34.84%) f99.99( 49.24%)g 1.92( 0.34%) 574. (0.00001) RY (14) O 8 s( 22.90%)p 1.21( 27.68%)d 1.71( 39.27%) f 0.43( 9.81%)g 0.01( 0.33%) 575. (0.00001) RY (15) O 8 s( 12.06%)p 2.66( 32.08%)d 3.21( 38.78%) f 1.38( 16.69%)g 0.03( 0.39%) 576. (0.00000) RY (16) O 8 s( 3.34%)p 1.19( 3.97%)d 6.73( 22.48%) f20.77( 69.40%)g 0.24( 0.80%) 577. (0.00000) RY (17) O 8 s( 0.24%)p 2.17( 0.52%)d99.99( 53.36%) f99.99( 31.16%)g60.99( 14.72%) 578. (0.00000) RY (18) O 8 s( 6.78%)p 0.31( 2.11%)d 2.34( 15.87%) f 8.71( 59.08%)g 2.38( 16.16%) 579. (0.00000) RY (19) O 8 s( 18.88%)p 0.01( 0.21%)d 1.72( 32.51%) f 1.57( 29.68%)g 0.99( 18.72%) 580. (0.00000) RY (20) O 8 s( 0.93%)p 1.62( 1.52%)d48.68( 45.49%) f42.10( 39.34%)g13.62( 12.73%) 581. (0.00000) RY (21) O 8 s( 3.54%)p 0.97( 3.42%)d 5.17( 18.28%) f17.21( 60.88%)g 3.92( 13.88%) 582. (0.00000) RY (22) O 8 s( 6.49%)p 0.48( 3.08%)d 4.09( 26.55%) f 6.52( 42.32%)g 3.32( 21.56%) 583. (0.00000) RY (23) O 8 s( 0.63%)p 6.41( 4.03%)d52.55( 33.07%) f54.33( 34.20%)g44.60( 28.07%) 584. (0.00000) RY (24) O 8 s( 0.44%)p23.80( 10.45%)d99.99( 57.96%) f50.70( 22.27%)g20.22( 8.88%) 585. (0.00000) RY (25) O 8 s( 2.51%)p 3.35( 8.40%)d24.66( 61.89%) f 3.13( 7.84%)g 7.71( 19.35%) 586. (0.00000) RY (26) O 8 s( 19.31%)p 0.89( 17.11%)d 1.11( 21.53%) f 1.16( 22.31%)g 1.02( 19.73%) 587. (0.00000) RY (27) O 8 s( 2.16%)p21.28( 45.98%)d 7.67( 16.57%) f12.15( 26.25%)g 4.18( 9.04%) 588. (0.00000) RY (28) O 8 s( 25.43%)p 1.30( 33.05%)d 0.60( 15.28%) f 0.68( 17.18%)g 0.36( 9.06%) 589. (0.00000) RY (29) O 8 s( 0.74%)p74.52( 54.92%)d15.31( 11.29%) f43.15( 31.80%)g 1.71( 1.26%) 590. (0.00000) RY (30) O 8 s( 14.18%)p 2.06( 29.26%)d 1.75( 24.79%) f 2.03( 28.76%)g 0.21( 3.00%) 591. (0.00000) RY (31) O 8 s( 2.00%)p 2.40( 4.80%)d 3.09( 6.17%) f43.46( 86.78%)g 0.13( 0.25%) 592. (0.00000) RY (32) O 8 s( 11.19%)p 1.07( 11.95%)d 2.45( 27.43%) f 4.29( 47.99%)g 0.13( 1.44%) 593. (0.00000) RY (33) O 8 s( 3.68%)p 1.37( 5.05%)d 9.16( 33.70%) f15.55( 57.24%)g 0.09( 0.33%) 594. (0.00000) RY (34) O 8 s( 2.28%)p 7.56( 17.19%)d13.99( 31.83%) f21.20( 48.24%)g 0.20( 0.46%) 595. (0.00000) RY (35) O 8 s( 10.54%)p 0.85( 8.94%)d 2.50( 26.33%) f 4.99( 52.65%)g 0.15( 1.54%) 596. (0.00000) RY (36) O 8 s( 12.12%)p 0.89( 10.75%)d 3.80( 46.09%) f 2.55( 30.85%)g 0.02( 0.19%) 597. (0.00000) RY (37) O 8 s( 10.58%)p 5.16( 54.59%)d 2.08( 22.03%) f 1.19( 12.62%)g 0.02( 0.17%) 598. (0.00000) RY (38) O 8 s( 7.49%)p 2.56( 19.21%)d 4.66( 34.92%) f 5.04( 37.76%)g 0.08( 0.61%) 599. (0.00000) RY (39) O 8 s( 2.49%)p 9.38( 23.38%)d 8.56( 21.34%) f20.97( 52.28%)g 0.21( 0.51%) 600. (0.00000) RY (40) O 8 s( 93.00%)p 0.00( 0.01%)d 0.01( 0.70%) f 0.03( 2.47%)g 0.04( 3.82%) 601. (0.00000) RY (41) O 8 s( 8.09%)p 0.02( 0.13%)d 0.40( 3.26%) f 2.28( 18.45%)g 8.67( 70.07%) 602. (0.00000) RY (42) O 8 s( 1.63%)p 0.08( 0.13%)d 2.44( 3.99%) f11.31( 18.49%)g46.34( 75.76%) 603. (0.00000) RY (43) O 8 s( 1.42%)p 0.04( 0.06%)d 6.90( 9.80%) f31.01( 44.04%)g31.46( 44.68%) 604. (0.00000) RY (44) O 8 s( 6.66%)p 0.00( 0.03%)d 0.57( 3.77%) f 6.09( 40.52%)g 7.37( 49.02%) 605. (0.00000) RY (45) O 8 s( 10.99%)p 0.04( 0.46%)d 0.34( 3.69%) f 0.82( 9.00%)g 6.91( 75.87%) 606. (0.00000) RY (46) O 8 s( 1.16%)p 0.07( 0.08%)d 9.79( 11.37%) f20.63( 23.96%)g54.62( 63.43%) 607. (0.00000) RY (47) O 8 s( 1.01%)p 0.33( 0.33%)d 3.62( 3.67%) f13.63( 13.79%)g80.29( 81.21%) 608. (0.00000) RY (48) O 8 s( 1.88%)p 0.08( 0.15%)d 8.92( 16.75%) f 8.00( 15.01%)g35.29( 66.22%) 609. (0.00000) RY (49) O 8 s( 6.06%)p 0.01( 0.08%)d 2.67( 16.16%) f 2.23( 13.54%)g10.59( 64.17%) 610. (0.00000) RY (50) O 8 s( 15.74%)p 0.00( 0.04%)d 0.95( 15.01%) f 2.39( 37.69%)g 2.00( 31.52%) 611. (0.00000) RY (51) O 8 s( 15.41%)p 0.02( 0.29%)d 0.36( 5.52%) f 2.57( 39.66%)g 2.54( 39.12%) 612. (0.00000) RY (52) O 8 s( 4.49%)p 0.23( 1.04%)d 4.98( 22.34%) f 9.37( 42.03%)g 6.71( 30.10%) 613. (0.00342) RY ( 1) N 9 s( 7.36%)p12.25( 90.20%)d 0.29( 2.11%) f 0.04( 0.32%)g 0.00( 0.01%) 0.0000 0.0065 0.2709 0.0143 -0.0025 -0.0044 0.0004 -0.0101 0.0759 0.0190 -0.0052 -0.0009 0.0882 0.0193 0.0035 -0.0356 0.9408 0.0357 -0.0003 0.0061 0.0092 -0.0034 -0.0383 -0.0717 0.0009 -0.0113 -0.0072 0.0019 0.0054 -0.0107 -0.0007 -0.0824 -0.0849 0.0008 -0.0309 0.0061 -0.0157 -0.0005 -0.0087 -0.0001 -0.0156 0.0074 -0.0128 0.0056 0.0203 -0.0128 0.0288 -0.0063 -0.0041 -0.0036 -0.0012 0.0019 0.0013 -0.0019 -0.0034 -0.0012 -0.0008 614. (0.00167) RY ( 2) N 9 s( 0.12%)p99.99( 94.05%)d44.23( 5.41%) f 3.31( 0.40%)g 0.14( 0.02%) 0.0000 0.0030 0.0265 0.0224 -0.0012 0.0021 0.0002 -0.0169 -0.8366 0.0899 0.0230 -0.0096 -0.4678 0.0413 0.0025 0.0089 0.1006 0.0265 -0.0120 0.0558 0.0159 0.0047 0.0562 -0.0692 -0.0044 0.0135 -0.0270 0.0042 -0.0437 0.1786 0.0085 -0.0519 0.0720 -0.0013 -0.0033 0.0113 0.0256 -0.0194 0.0212 -0.0058 -0.0362 0.0197 -0.0157 -0.0014 -0.0180 0.0105 0.0031 0.0025 -0.0014 0.0051 0.0005 -0.0048 0.0010 -0.0014 -0.0030 0.0049 0.0088 615. (0.00126) RY ( 3) N 9 s( 0.09%)p99.99( 93.91%)d54.64( 5.00%) f10.57( 0.97%)g 0.34( 0.03%) 0.0000 0.0007 0.0164 0.0248 -0.0052 0.0019 0.0002 -0.0082 -0.4736 0.0046 0.0012 0.0193 0.8431 -0.0264 -0.0113 0.0064 -0.0386 -0.0332 -0.0109 -0.0390 0.2096 0.0051 0.0343 -0.0135 -0.0003 -0.0229 0.0102 0.0009 -0.0290 -0.0186 -0.0031 0.0202 0.0301 0.0006 0.0250 0.0026 0.0256 -0.0045 0.0070 0.0015 0.0327 -0.0103 -0.0536 0.0366 0.0022 -0.0080 -0.0496 0.0199 -0.0007 0.0015 0.0037 0.0009 -0.0081 0.0019 0.0025 0.0128 -0.0073 616. (0.00036) RY ( 4) N 9 s( 3.59%)p 1.82( 6.55%)d24.60( 88.43%) f 0.37( 1.33%)g 0.03( 0.09%) 0.0000 -0.0018 0.1873 0.0280 -0.0089 -0.0003 0.0004 -0.0050 -0.0262 0.1817 0.0188 -0.0083 -0.0133 -0.0768 -0.0116 -0.0032 -0.0724 0.1408 -0.0055 0.1115 0.0558 -0.0004 0.0469 -0.0689 0.0016 0.3615 -0.5440 0.0117 0.3034 -0.5171 -0.0229 -0.2028 0.1842 -0.0075 -0.0348 0.0233 0.0179 -0.0170 0.0671 -0.0531 -0.0282 -0.0135 0.0190 -0.0243 -0.0215 0.0105 0.0278 -0.0193 0.0046 0.0111 -0.0117 -0.0161 -0.0073 -0.0136 0.0093 -0.0027 -0.0066 617. (0.00030) RY ( 5) N 9 s( 2.71%)p 1.78( 4.82%)d33.35( 90.34%) f 0.75( 2.04%)g 0.03( 0.09%) 0.0000 -0.0057 0.1527 -0.0608 -0.0050 -0.0033 0.0001 0.0135 0.0578 0.1733 0.0006 -0.0048 -0.0280 -0.1066 -0.0171 -0.0074 -0.0388 0.0172 0.0182 -0.0326 0.3849 0.0127 -0.4743 0.4497 -0.0212 0.1390 -0.3430 0.0062 -0.2146 0.3685 -0.0038 0.0046 -0.0865 0.0003 0.0453 -0.0506 -0.0891 0.0435 0.0347 -0.0332 -0.0499 0.0230 0.0168 -0.0137 0.0111 0.0027 0.0002 0.0068 -0.0050 -0.0057 -0.0127 0.0170 0.0039 0.0041 0.0084 0.0160 -0.0053 618. (0.00022) RY ( 6) N 9 s( 46.31%)p 0.56( 25.78%)d 0.53( 24.74%) f 0.07( 3.09%)g 0.00( 0.08%) 0.0000 -0.0094 0.6759 0.0765 -0.0073 0.0170 0.0005 -0.0065 0.0154 0.1959 0.0094 0.0128 0.0282 0.2147 0.0089 -0.0110 -0.2326 0.3408 -0.0397 -0.1480 -0.1262 -0.0153 0.0604 0.0863 0.0012 -0.2613 0.2176 -0.0037 -0.0055 0.0449 -0.0075 -0.2823 0.0132 -0.0262 0.0795 -0.0401 -0.0547 0.0254 -0.0523 0.0195 0.0753 -0.0213 0.0698 -0.0067 -0.0031 0.0101 0.0661 -0.0258 -0.0007 -0.0030 0.0094 -0.0002 0.0071 0.0160 0.0071 -0.0117 0.0126 619. (0.00016) RY ( 7) N 9 s( 0.17%)p99.99( 45.43%)d99.99( 48.99%) f30.09( 5.23%)g 1.02( 0.18%) 0.0000 0.0008 0.0096 0.0391 0.0036 0.0101 0.0001 -0.0171 0.0258 -0.6020 0.0599 -0.0052 -0.0048 -0.1412 0.0146 0.0017 -0.0481 0.2541 0.0176 0.0059 0.1964 0.0033 0.3906 -0.0498 -0.0054 0.1431 -0.1693 0.0025 -0.0435 0.2503 -0.0094 -0.3392 -0.2593 0.0080 -0.0274 0.0004 -0.1620 0.0191 -0.0046 -0.0118 0.0181 0.0156 -0.0015 0.0178 0.0677 0.0094 0.1297 -0.0485 0.0117 -0.0164 -0.0029 0.0163 -0.0090 -0.0063 0.0169 -0.0140 -0.0223 620. (0.00013) RY ( 8) N 9 s( 2.08%)p33.49( 69.65%)d11.77( 24.48%) f 1.77( 3.69%)g 0.05( 0.10%) 0.0000 -0.0002 0.1329 -0.0498 0.0255 0.0027 0.0020 -0.0085 -0.0512 -0.2971 0.0254 0.0142 -0.0669 0.4985 -0.0778 -0.0002 -0.0140 -0.5860 -0.0451 -0.2338 0.1370 0.0067 0.0288 0.1331 0.0088 -0.2211 -0.2337 0.0008 0.1225 -0.1667 -0.0199 -0.0508 -0.0568 0.0139 0.0796 -0.0233 -0.0677 0.0457 0.0200 -0.0013 -0.0579 -0.0073 0.1105 -0.0266 0.0155 -0.0073 0.0796 0.0014 -0.0011 0.0178 -0.0064 0.0006 0.0133 0.0174 0.0080 0.0007 0.0103 621. (0.00012) RY ( 9) N 9 s( 3.74%)p13.49( 50.46%)d10.83( 40.53%) f 1.36( 5.10%)g 0.04( 0.16%) 0.0000 -0.0031 0.1791 -0.0694 -0.0142 -0.0175 0.0021 -0.0082 -0.0289 -0.1753 -0.0280 -0.0069 0.0281 -0.5053 0.0486 -0.0062 -0.0006 -0.4549 -0.0816 0.1109 -0.2556 -0.0177 -0.0960 0.1453 -0.0015 0.0851 0.1761 -0.0146 0.0142 0.0677 0.0116 -0.3461 0.3655 -0.0162 0.1268 -0.0265 -0.0410 0.0248 0.0204 -0.0070 0.0969 -0.0123 0.0664 -0.0356 -0.0469 0.0499 0.1015 -0.0362 0.0000 0.0223 -0.0039 0.0008 -0.0216 0.0209 0.0077 0.0102 0.0010 622. (0.00011) RY (10) N 9 s( 23.45%)p 0.60( 13.96%)d 2.34( 54.90%) f 0.32( 7.39%)g 0.01( 0.30%) 0.0000 0.0015 0.4790 -0.0607 0.0220 0.0298 0.0001 0.0217 0.0412 -0.3378 -0.0004 -0.0134 -0.0360 0.0308 0.0097 -0.0108 -0.1123 -0.0387 -0.0815 0.3918 0.1325 -0.0050 -0.1580 -0.3507 -0.0115 0.0380 -0.0299 0.0156 -0.0760 0.0642 -0.0075 0.4571 0.0906 -0.0109 -0.0151 0.0544 0.1647 -0.0763 0.0844 -0.0036 0.0945 0.0139 -0.1119 0.0534 -0.0734 0.0195 -0.0014 0.0186 -0.0093 0.0314 0.0066 -0.0217 -0.0198 0.0128 0.0034 0.0272 0.0083 623. (0.00008) RY (11) N 9 s( 2.03%)p 7.66( 15.53%)d31.59( 64.02%) f 8.86( 17.96%)g 0.23( 0.46%) 624. (0.00006) RY (12) N 9 s( 5.11%)p 1.67( 8.54%)d10.67( 54.54%) f 6.12( 31.27%)g 0.11( 0.54%) 625. (0.00004) RY (13) N 9 s( 4.03%)p 5.31( 21.36%)d 8.82( 35.52%) f 9.56( 38.47%)g 0.15( 0.62%) 626. (0.00003) RY (14) N 9 s( 0.74%)p 6.57( 4.84%)d91.33( 67.30%) f35.92( 26.47%)g 0.90( 0.66%) 627. (0.00002) RY (15) N 9 s( 3.79%)p 2.70( 10.23%)d20.31( 76.92%) f 2.22( 8.40%)g 0.17( 0.66%) 628. (0.00001) RY (16) N 9 s( 0.99%)p 5.51( 5.47%)d37.70( 37.45%) f55.59( 55.22%)g 0.87( 0.86%) 629. (0.00001) RY (17) N 9 s( 15.17%)p 0.94( 14.21%)d 1.26( 19.10%) f 3.31( 50.26%)g 0.08( 1.26%) 630. (0.00001) RY (18) N 9 s( 24.23%)p 1.28( 31.13%)d 0.42( 10.16%) f 1.38( 33.46%)g 0.04( 1.01%) 631. (0.00001) RY (19) N 9 s( 3.99%)p 7.97( 31.78%)d 9.25( 36.88%) f 6.42( 25.61%)g 0.44( 1.75%) 632. (0.00001) RY (20) N 9 s( 20.06%)p 1.06( 21.23%)d 1.93( 38.64%) f 0.92( 18.53%)g 0.08( 1.54%) 633. (0.00000) RY (21) N 9 s( 4.17%)p 1.31( 5.47%)d 6.14( 25.63%) f11.45( 47.77%)g 4.06( 16.96%) 634. (0.00000) RY (22) N 9 s( 7.59%)p 0.87( 6.58%)d 3.54( 26.87%) f 3.69( 28.01%)g 4.08( 30.95%) 635. (0.00000) RY (23) N 9 s( 3.26%)p 3.65( 11.90%)d 3.68( 11.99%) f11.38( 37.07%)g10.99( 35.78%) 636. (0.00000) RY (24) N 9 s( 4.48%)p 1.04( 4.67%)d 2.51( 11.24%) f 9.41( 42.14%)g 8.37( 37.47%) 637. (0.00000) RY (25) N 9 s( 4.05%)p 1.23( 4.98%)d 2.10( 8.48%) f 9.80( 39.67%)g10.58( 42.83%) 638. (0.00000) RY (26) N 9 s( 12.30%)p 0.28( 3.40%)d 0.57( 7.03%) f 3.16( 38.86%)g 3.12( 38.42%) 639. (0.00000) RY (27) N 9 s( 17.49%)p 2.20( 38.55%)d 0.60( 10.53%) f 0.95( 16.58%)g 0.96( 16.84%) 640. (0.00000) RY (28) N 9 s( 17.14%)p 1.85( 31.71%)d 0.56( 9.62%) f 2.35( 40.30%)g 0.07( 1.23%) 641. (0.00000) RY (29) N 9 s( 29.83%)p 0.15( 4.39%)d 0.52( 15.58%) f 1.49( 44.39%)g 0.19( 5.80%) 642. (0.00000) RY (30) N 9 s( 1.69%)p23.68( 40.12%)d11.20( 18.97%) f18.68( 31.64%)g 4.47( 7.57%) 643. (0.00000) RY (31) N 9 s( 16.88%)p 1.75( 29.50%)d 0.50( 8.44%) f 2.42( 40.84%)g 0.26( 4.34%) 644. (0.00000) RY (32) N 9 s( 23.20%)p 0.50( 11.60%)d 1.42( 32.87%) f 1.26( 29.19%)g 0.14( 3.14%) 645. (0.00000) RY (33) N 9 s( 20.61%)p 0.11( 2.27%)d 1.07( 22.12%) f 2.40( 49.52%)g 0.27( 5.48%) 646. (0.00000) RY (34) N 9 s( 7.44%)p 1.87( 13.94%)d 4.15( 30.85%) f 6.17( 45.92%)g 0.25( 1.86%) 647. (0.00000) RY (35) N 9 s( 18.29%)p 0.65( 11.91%)d 1.03( 18.86%) f 2.55( 46.60%)g 0.24( 4.34%) 648. (0.00000) RY (36) N 9 s( 94.91%)p 0.00( 0.01%)d 0.00( 0.33%) f 0.02( 2.20%)g 0.03( 2.55%) 649. (0.00000) RY (37) N 9 s( 3.76%)p 0.11( 0.40%)d 0.24( 0.92%) f 3.08( 11.59%)g22.14( 83.33%) 650. (0.00000) RY (38) N 9 s( 1.44%)p 0.23( 0.33%)d 7.40( 10.68%) f 7.47( 10.76%)g53.25( 76.79%) 651. (0.00000) RY (39) N 9 s( 12.12%)p 0.06( 0.74%)d 0.49( 5.95%) f 4.07( 49.31%)g 2.63( 31.88%) 652. (0.00000) RY (40) N 9 s( 2.67%)p 0.08( 0.22%)d 7.24( 19.33%) f 8.00( 21.37%)g21.11( 56.41%) 653. (0.00000) RY (41) N 9 s( 0.50%)p 0.50( 0.25%)d44.46( 22.21%) f84.61( 42.26%)g69.63( 34.78%) 654. (0.00000) RY (42) N 9 s( 0.48%)p 4.04( 1.93%)d 7.19( 3.44%) f44.62( 21.36%)g99.99( 72.79%) 655. (0.00000) RY (43) N 9 s( 0.19%)p 3.22( 0.62%)d99.99( 43.76%) f99.99( 29.64%)g99.99( 25.78%) 656. (0.00000) RY (44) N 9 s( 5.39%)p 0.06( 0.33%)d 5.89( 31.77%) f 3.24( 17.45%)g 8.35( 45.06%) 657. (0.00000) RY (45) N 9 s( 5.71%)p 0.51( 2.90%)d 3.91( 22.36%) f 5.09( 29.06%)g 7.00( 39.97%) 658. (0.00000) RY (46) N 9 s( 4.93%)p 0.17( 0.85%)d 6.91( 34.07%) f 3.71( 18.30%)g 8.49( 41.85%) 659. (0.00000) RY (47) N 9 s( 1.67%)p 2.19( 3.66%)d18.95( 31.65%) f15.14( 25.29%)g22.60( 37.73%) 660. (0.00000) RY (48) N 9 s( 4.91%)p 0.34( 1.66%)d 5.00( 24.55%) f11.35( 55.79%)g 2.66( 13.08%) 661. (0.00000) RY (49) N 9 s( 1.05%)p 3.45( 3.63%)d42.68( 44.90%) f36.81( 38.73%)g11.11( 11.69%) 662. (0.00000) RY (50) N 9 s( 1.26%)p 0.48( 0.60%)d26.05( 32.82%) f36.31( 45.73%)g15.55( 19.59%) 663. (0.00000) RY (51) N 9 s( 0.58%)p 0.54( 0.31%)d84.51( 49.03%) f43.40( 25.18%)g42.92( 24.90%) 664. (0.00000) RY (52) N 9 s( 0.23%)p 8.05( 1.86%)d99.99( 37.34%) f99.99( 42.19%)g79.70( 18.38%) 665. (0.00150) RY ( 1) C 10 s( 5.31%)p15.48( 82.23%)d 1.66( 8.80%) f 0.66( 3.51%)g 0.03( 0.15%) 0.0000 -0.0026 0.2301 -0.0082 -0.0061 -0.0064 0.0007 0.0260 -0.8489 0.1765 -0.0150 -0.0048 0.2576 -0.0402 0.0080 -0.0075 0.0355 -0.0076 -0.0089 -0.1737 0.1381 0.0103 -0.0830 0.0470 -0.0084 -0.1040 -0.0064 -0.0023 0.0577 0.0327 -0.0015 0.0035 0.1184 0.0142 -0.0121 -0.0077 -0.1589 0.0563 -0.0100 -0.0001 -0.0091 -0.0028 -0.0663 -0.0050 0.0285 -0.0237 0.0219 0.0032 0.0059 -0.0168 -0.0006 0.0113 0.0003 0.0296 -0.0062 -0.0044 -0.0121 666. (0.00125) RY ( 2) C 10 s( 17.42%)p 2.95( 51.41%)d 1.68( 29.32%) f 0.10( 1.68%)g 0.01( 0.17%) 0.0000 -0.0033 0.4172 0.0122 -0.0052 0.0019 -0.0007 -0.0085 0.3303 0.0599 0.0087 -0.0202 0.5785 -0.0389 0.0521 -0.0028 0.2436 0.0477 -0.0169 0.0212 -0.0503 0.0015 -0.0353 -0.0253 -0.0084 -0.1303 0.1416 -0.0067 -0.0523 -0.3410 -0.0132 -0.1696 0.3208 0.0189 0.0003 -0.0413 0.0541 -0.0131 -0.0300 0.0075 0.0043 -0.0182 0.0224 -0.0073 -0.0132 0.0069 -0.0970 0.0227 0.0316 -0.0109 -0.0110 -0.0075 0.0117 -0.0049 0.0034 0.0138 0.0025 667. (0.00075) RY ( 3) C 10 s( 19.68%)p 2.87( 56.53%)d 1.02( 20.13%) f 0.17( 3.41%)g 0.01( 0.25%) 0.0000 0.0005 0.4436 0.0004 0.0050 -0.0019 -0.0012 0.0028 0.1077 0.2622 -0.0101 -0.0091 -0.4799 -0.1237 0.0261 0.0134 0.4623 0.1565 0.0055 -0.1689 -0.0684 0.0068 -0.1701 0.2574 0.0001 -0.1502 -0.0136 0.0059 -0.0084 0.1274 0.0067 -0.0263 -0.1818 -0.0073 0.0260 -0.0285 -0.0396 0.0337 0.1318 -0.0300 0.0142 -0.0238 0.0756 -0.0618 -0.0184 0.0011 0.0242 -0.0201 0.0226 -0.0010 0.0175 0.0013 0.0361 0.0016 0.0067 -0.0158 -0.0096 668. (0.00053) RY ( 4) C 10 s( 5.77%)p 9.68( 55.87%)d 5.82( 33.61%) f 0.74( 4.28%)g 0.08( 0.47%) 0.0000 -0.0012 0.2395 -0.0094 0.0155 -0.0070 -0.0007 0.0001 0.0348 0.1535 0.0097 -0.0075 -0.1497 -0.1280 0.0302 -0.0172 -0.6882 -0.1417 0.0112 -0.0101 -0.0947 0.0018 -0.1291 0.4802 0.0009 0.0690 0.0088 -0.0181 -0.0618 -0.2278 -0.0124 -0.0613 0.1199 0.0227 0.0016 0.0108 0.0170 0.0191 -0.0511 0.0358 0.0046 0.0164 0.1570 -0.0807 -0.0234 0.0091 -0.0778 0.0045 -0.0063 0.0206 -0.0195 -0.0100 0.0412 -0.0078 -0.0418 0.0092 -0.0124 669. (0.00031) RY ( 5) C 10 s( 8.77%)p 2.91( 25.54%)d 5.96( 52.26%) f 1.24( 10.90%)g 0.29( 2.54%) 0.0000 0.0025 0.2917 -0.0241 -0.0445 0.0048 0.0000 -0.0051 0.0660 -0.3772 -0.0126 0.0133 0.1947 0.2013 -0.0175 -0.0261 -0.0605 -0.1373 0.0805 0.1542 0.0441 -0.0186 0.1331 0.2709 0.0064 -0.3173 -0.1110 -0.0679 0.1559 0.3407 -0.0004 0.3768 -0.0662 0.0320 0.2520 -0.0466 0.0209 -0.0009 -0.0462 -0.0518 0.0060 -0.0039 0.1319 -0.0337 -0.0250 0.0146 0.1364 0.0058 -0.0249 0.0506 0.1401 0.0331 -0.0106 -0.0311 0.0150 -0.0125 -0.0039 670. (0.00018) RY ( 6) C 10 s( 15.47%)p 1.38( 21.34%)d 3.02( 46.67%) f 0.98( 15.10%)g 0.09( 1.42%) 0.0000 0.0001 0.3908 -0.0339 0.0263 -0.0105 0.0000 0.0032 0.0664 -0.0605 -0.0166 -0.0071 -0.3191 -0.1348 0.0259 -0.0139 -0.2743 0.0187 0.0923 -0.0514 0.2108 -0.0020 0.1603 -0.5398 0.0050 -0.1519 0.0982 0.0299 -0.0877 -0.0422 -0.0083 0.1672 0.1765 -0.0164 0.0564 -0.0581 -0.0968 -0.0021 -0.0380 -0.0338 0.2093 -0.0309 -0.2286 0.1065 0.1498 -0.0324 0.0083 -0.0245 -0.0065 -0.0239 0.0693 0.0080 -0.0808 0.0277 0.0188 -0.0324 0.0077 671. (0.00013) RY ( 7) C 10 s( 9.55%)p 3.81( 36.36%)d 2.30( 21.92%) f 3.22( 30.70%)g 0.15( 1.46%) 0.0000 0.0038 0.3059 0.0203 -0.0383 0.0011 0.0027 0.0042 -0.0674 -0.5197 -0.0634 -0.0039 -0.1647 0.0473 -0.0089 0.0207 0.1581 -0.0988 -0.1426 -0.0621 -0.0718 0.0063 -0.0494 0.0018 -0.0104 0.4323 0.0023 -0.0657 0.0131 -0.0376 -0.0089 0.0210 0.1124 0.0415 -0.2975 0.1870 -0.0935 0.0356 -0.2504 0.0884 -0.2817 0.1175 0.0052 -0.0132 0.0827 -0.0216 -0.0371 0.0317 -0.0211 0.0433 -0.0631 0.0717 -0.0292 0.0099 -0.0442 -0.0010 0.0169 672. (0.00009) RY ( 8) C 10 s( 0.88%)p42.01( 36.83%)d52.22( 45.78%) f17.60( 15.43%)g 1.22( 1.07%) 673. (0.00008) RY ( 9) C 10 s( 6.62%)p 2.40( 15.93%)d 9.40( 62.25%) f 2.12( 14.04%)g 0.17( 1.15%) 674. (0.00007) RY (10) C 10 s( 0.50%)p63.81( 31.90%)d84.42( 42.21%) f47.75( 23.87%)g 3.04( 1.52%) 675. (0.00005) RY (11) C 10 s( 2.23%)p 6.42( 14.33%)d20.49( 45.72%) f15.75( 35.14%)g 1.15( 2.57%) 676. (0.00003) RY (12) C 10 s( 0.23%)p23.70( 5.35%)d99.99( 77.68%) f65.48( 14.78%)g 8.69( 1.96%) 677. (0.00003) RY (13) C 10 s( 13.31%)p 2.86( 38.12%)d 2.28( 30.40%) f 1.16( 15.48%)g 0.20( 2.69%) 678. (0.00002) RY (14) C 10 s( 0.90%)p28.32( 25.58%)d57.71( 52.12%) f20.12( 18.17%)g 3.58( 3.23%) 679. (0.00001) RY (15) C 10 s( 0.76%)p12.68( 9.63%)d59.33( 45.09%) f47.36( 35.99%)g11.22( 8.53%) 680. (0.00001) RY (16) C 10 s( 0.99%)p 3.32( 3.28%)d22.64( 22.35%) f68.69( 67.83%)g 5.62( 5.55%) 681. (0.00001) RY (17) C 10 s( 4.92%)p 2.98( 14.65%)d 8.70( 42.78%) f 5.42( 26.66%)g 2.23( 10.99%) 682. (0.00001) RY (18) C 10 s( 11.62%)p 1.37( 15.91%)d 3.41( 39.63%) f 2.49( 28.89%)g 0.34( 3.95%) 683. (0.00000) RY (19) C 10 s( 5.48%)p 2.07( 11.35%)d 8.02( 43.96%) f 6.35( 34.82%)g 0.80( 4.38%) 684. (0.00000) RY (20) C 10 s( 8.80%)p 1.18( 10.34%)d 2.31( 20.30%) f 5.47( 48.17%)g 1.41( 12.39%) 685. (0.00000) RY (21) C 10 s( 38.05%)p 0.29( 10.94%)d 0.68( 26.03%) f 0.46( 17.41%)g 0.20( 7.58%) 686. (0.00000) RY (22) C 10 s( 5.32%)p 1.67( 8.88%)d 7.83( 41.68%) f 5.21( 27.73%)g 3.08( 16.38%) 687. (0.00001) RY (23) C 10 s( 7.95%)p 3.52( 27.96%)d 4.22( 33.53%) f 3.46( 27.50%)g 0.38( 3.06%) 688. (0.00000) RY (24) C 10 s( 3.20%)p 7.68( 24.58%)d 6.91( 22.09%) f 8.26( 26.43%)g 7.41( 23.69%) 689. (0.00000) RY (25) C 10 s( 23.06%)p 0.12( 2.87%)d 1.04( 24.02%) f 1.57( 36.15%)g 0.60( 13.91%) 690. (0.00000) RY (26) C 10 s( 10.98%)p 1.91( 21.01%)d 2.62( 28.79%) f 2.02( 22.14%)g 1.55( 17.08%) 691. (0.00000) RY (27) C 10 s( 4.81%)p 1.73( 8.30%)d 3.78( 18.16%) f 4.46( 21.44%)g 9.83( 47.29%) 692. (0.00000) RY (28) C 10 s( 1.82%)p17.17( 31.31%)d 8.84( 16.12%) f13.31( 24.27%)g14.52( 26.48%) 693. (0.00000) RY (29) C 10 s( 11.13%)p 1.51( 16.81%)d 2.77( 30.79%) f 2.15( 23.97%)g 1.56( 17.31%) 694. (0.00000) RY (30) C 10 s( 14.19%)p 0.69( 9.77%)d 1.15( 16.34%) f 2.34( 33.24%)g 1.87( 26.46%) 695. (0.00000) RY (31) C 10 s( 5.00%)p 1.01( 5.04%)d 4.05( 20.26%) f 7.34( 36.71%)g 6.60( 32.99%) 696. (0.00000) RY (32) C 10 s( 10.97%)p 0.57( 6.27%)d 1.40( 15.36%) f 2.13( 23.36%)g 4.02( 44.05%) 697. (0.00000) RY (33) C 10 s( 1.99%)p17.51( 34.84%)d 7.13( 14.18%) f14.26( 28.38%)g10.36( 20.61%) 698. (0.00000) RY (34) C 10 s( 25.87%)p 0.41( 10.52%)d 1.65( 42.67%) f 0.40( 10.24%)g 0.41( 10.71%) 699. (0.00000) RY (35) C 10 s( 8.03%)p 1.91( 15.31%)d 4.57( 36.68%) f 3.56( 28.59%)g 1.42( 11.39%) 700. (0.00000) RY (36) C 10 s( 5.65%)p 2.06( 11.67%)d 4.75( 26.85%) f 6.49( 36.65%)g 3.40( 19.19%) 701. (0.00000) RY (37) C 10 s( 0.64%)p14.56( 9.36%)d59.84( 38.46%) f51.13( 32.87%)g29.05( 18.67%) 702. (0.00000) RY (38) C 10 s( 77.55%)p 0.00( 0.24%)d 0.03( 2.16%) f 0.15( 11.59%)g 0.11( 8.46%) 703. (0.00000) RY (39) C 10 s( 14.21%)p 0.03( 0.46%)d 0.09( 1.29%) f 3.95( 56.12%)g 1.97( 27.92%) 704. (0.00000) RY (40) C 10 s( 2.91%)p 0.85( 2.47%)d 3.59( 10.44%) f 8.34( 24.24%)g20.63( 59.95%) 705. (0.00000) RY (41) C 10 s( 0.44%)p15.27( 6.79%)d73.43( 32.65%) f99.99( 52.31%)g17.57( 7.81%) 706. (0.00000) RY (42) C 10 s( 9.38%)p 0.99( 9.31%)d 1.15( 10.75%) f 3.26( 30.63%)g 4.25( 39.92%) 707. (0.00000) RY (43) C 10 s( 9.05%)p 0.85( 7.68%)d 2.12( 19.18%) f 3.55( 32.15%)g 3.53( 31.94%) 708. (0.00000) RY (44) C 10 s( 11.23%)p 0.96( 10.76%)d 1.89( 21.25%) f 3.49( 39.24%)g 1.56( 17.52%) 709. (0.00000) RY (45) C 10 s( 5.19%)p 0.03( 0.17%)d 2.89( 15.02%) f 6.98( 36.25%)g 8.35( 43.36%) 710. (0.00000) RY (46) C 10 s( 11.21%)p 0.71( 7.91%)d 0.36( 3.98%) f 2.99( 33.55%)g 3.87( 43.34%) 711. (0.00000) RY (47) C 10 s( 12.45%)p 0.13( 1.67%)d 1.48( 18.41%) f 3.80( 47.29%)g 1.62( 20.18%) 712. (0.00000) RY (48) C 10 s( 3.99%)p 0.81( 3.23%)d 2.07( 8.27%) f 3.59( 14.30%)g17.60( 70.21%) 713. (0.00000) RY (49) C 10 s( 5.05%)p 3.44( 17.39%)d 5.64( 28.48%) f 5.45( 27.51%)g 4.27( 21.57%) 714. (0.00000) RY (50) C 10 s( 1.98%)p 1.77( 3.51%)d10.50( 20.78%) f22.59( 44.69%)g14.68( 29.04%) 715. (0.00000) RY (51) C 10 s( 9.50%)p 0.23( 2.16%)d 4.85( 46.07%) f 2.00( 19.01%)g 2.45( 23.26%) 716. (0.00000) RY (52) C 10 s( 8.07%)p 1.09( 8.81%)d 3.21( 25.89%) f 3.11( 25.07%)g 3.98( 32.16%) 717. (0.00086) RY ( 1) H 11 s( 94.81%)p 0.05( 4.93%)d 0.00( 0.23%) f 0.00( 0.03%) 0.0013 0.9737 0.0002 -0.0006 -0.2004 -0.0435 -0.0527 0.0244 -0.0085 -0.0168 0.0569 0.0157 -0.0096 0.0181 0.0101 0.0275 -0.0037 0.0208 -0.0018 -0.0113 0.0055 -0.0211 -0.0058 -0.0087 -0.0026 0.0015 0.0055 0.0081 0.0074 -0.0066 718. (0.00023) RY ( 2) H 11 s( 2.21%)p33.48( 73.87%)d10.45( 23.06%) f 0.39( 0.86%) 0.0012 0.1421 -0.0291 0.0318 0.4950 0.1902 -0.0599 -0.6398 -0.1404 0.0593 -0.1384 -0.0459 0.0100 -0.0654 0.0389 -0.1097 0.0118 0.0857 0.0068 0.4279 -0.0495 0.1406 -0.0038 0.0048 -0.0062 0.0211 -0.0138 -0.0062 0.0780 0.0428 719. (0.00017) RY ( 3) H 11 s( 2.77%)p22.96( 63.66%)d11.00( 30.49%) f 1.11( 3.08%) -0.0039 0.0370 0.1621 -0.0074 -0.1468 0.1157 -0.0057 0.0455 0.0724 -0.0617 -0.7572 -0.1153 0.0617 0.1024 0.0153 -0.4674 0.0407 -0.2524 0.0339 -0.0812 0.0083 -0.0491 -0.0114 0.1114 -0.0023 0.0002 -0.0474 -0.1231 -0.0299 0.0107 720. (0.00006) RY ( 4) H 11 s( 79.98%)p 0.07( 5.89%)d 0.16( 13.11%) f 0.01( 1.02%) 721. (0.00005) RY ( 5) H 11 s( 3.67%)p17.71( 64.94%)d 8.03( 29.44%) f 0.53( 1.95%) 722. (0.00004) RY ( 6) H 11 s( 2.84%)p20.53( 58.24%)d12.73( 36.13%) f 0.99( 2.80%) 723. (0.00003) RY ( 7) H 11 s( 3.47%)p21.98( 76.27%)d 3.77( 13.08%) f 2.07( 7.18%) 724. (0.00002) RY ( 8) H 11 s( 0.91%)p56.22( 51.12%)d48.57( 44.17%) f 4.18( 3.80%) 725. (0.00001) RY ( 9) H 11 s( 1.78%)p19.54( 34.73%)d33.46( 59.49%) f 2.25( 4.00%) 726. (0.00001) RY (10) H 11 s( 11.93%)p 4.26( 50.85%)d 2.87( 34.27%) f 0.25( 2.95%) 727. (0.00001) RY (11) H 11 s( 1.08%)p44.30( 47.69%)d44.03( 47.40%) f 3.56( 3.83%) 728. (0.00000) RY (12) H 11 s( 1.88%)p 7.68( 14.46%)d10.66( 20.08%) f33.75( 63.57%) 729. (0.00000) RY (13) H 11 s( 0.45%)p12.01( 5.41%)d24.17( 10.89%) f99.99( 83.25%) 730. (0.00000) RY (14) H 11 s( 1.53%)p29.29( 44.83%)d 8.18( 12.51%) f26.87( 41.13%) 731. (0.00000) RY (15) H 11 s( 1.90%)p11.24( 21.30%)d25.06( 47.49%) f15.47( 29.32%) 732. (0.00000) RY (16) H 11 s( 4.05%)p12.49( 50.62%)d 3.61( 14.65%) f 7.57( 30.68%) 733. (0.00000) RY (17) H 11 s( 17.74%)p 0.68( 12.09%)d 1.83( 32.50%) f 2.12( 37.68%) 734. (0.00000) RY (18) H 11 s( 8.52%)p 2.22( 18.94%)d 6.99( 59.54%) f 1.53( 13.00%) 735. (0.00000) RY (19) H 11 s( 49.09%)p 0.38( 18.45%)d 0.56( 27.46%) f 0.10( 4.99%) 736. (0.00000) RY (20) H 11 s( 2.86%)p21.71( 62.17%)d11.01( 31.53%) f 1.20( 3.43%) 737. (0.00000) RY (21) H 11 s( 0.04%)p51.06( 2.16%)d99.99( 72.03%) f99.99( 25.77%) 738. (0.00000) RY (22) H 11 s( 0.10%)p24.12( 2.44%)d99.99( 68.93%) f99.99( 28.53%) 739. (0.00000) RY (23) H 11 s( 0.06%)p99.99( 6.52%)d99.99( 47.46%) f99.99( 45.96%) 740. (0.00000) RY (24) H 11 s( 0.09%)p46.26( 4.00%)d99.99( 40.93%) f99.99( 54.99%) 741. (0.00000) RY (25) H 11 s( 0.03%)p99.99( 4.68%)d99.99( 42.51%) f99.99( 52.78%) 742. (0.00000) RY (26) H 11 s( 1.12%)p 8.92( 10.03%)d50.44( 56.71%) f28.59( 32.14%) 743. (0.00000) RY (27) H 11 s( 0.09%)p67.52( 6.24%)d99.99( 47.89%) f99.99( 45.77%) 744. (0.00000) RY (28) H 11 s( 4.70%)p12.78( 60.11%)d 4.10( 19.28%) f 3.38( 15.90%) 745. (0.00000) RY (29) H 11 s( 0.36%)p64.83( 23.32%)d46.55( 16.74%) f99.99( 59.58%) 746. (0.00053) RY ( 1) H 12 s( 87.96%)p 0.13( 11.29%)d 0.01( 0.63%) f 0.00( 0.12%) -0.0034 0.9379 -0.0038 -0.0001 0.2175 -0.0097 0.0433 -0.1675 -0.1151 -0.0622 0.0691 0.1170 -0.0025 -0.0523 -0.0232 -0.0310 0.0070 -0.0379 -0.0048 -0.0066 0.0132 -0.0086 -0.0151 -0.0059 0.0255 -0.0091 0.0010 -0.0023 0.0051 0.0205 747. (0.00016) RY ( 2) H 12 s( 7.05%)p 6.79( 47.82%)d 6.10( 43.01%) f 0.30( 2.12%) -0.0024 0.0191 0.2619 -0.0385 0.3240 0.0781 -0.1641 0.5273 0.1570 -0.1908 -0.0212 -0.0233 0.0071 -0.1767 0.0297 0.0074 0.0030 -0.1630 0.0068 -0.5893 0.0610 -0.1425 -0.0041 0.0316 -0.0258 -0.0143 0.0164 0.0315 0.1235 -0.0535 748. (0.00012) RY ( 3) H 12 s( 6.37%)p 5.58( 35.51%)d 8.47( 53.92%) f 0.66( 4.20%) -0.0014 0.0402 0.2489 0.0112 -0.0290 -0.1056 0.0348 -0.1312 0.0443 0.0261 -0.5195 -0.0078 0.2282 -0.0658 -0.0215 0.6747 -0.0450 -0.2507 0.0399 0.0663 -0.0082 0.0881 -0.0214 0.1286 -0.0256 0.0277 -0.0617 0.1422 -0.0011 0.0074 749. (0.00007) RY ( 4) H 12 s( 60.25%)p 0.29( 17.32%)d 0.35( 20.79%) f 0.03( 1.64%) 750. (0.00004) RY ( 5) H 12 s( 11.86%)p 6.58( 78.07%)d 0.74( 8.80%) f 0.11( 1.28%) 751. (0.00002) RY ( 6) H 12 s( 1.07%)p65.91( 70.64%)d25.06( 26.86%) f 1.34( 1.43%) 752. (0.00001) RY ( 7) H 12 s( 1.66%)p31.97( 53.18%)d23.20( 38.58%) f 3.95( 6.57%) 753. (0.00001) RY ( 8) H 12 s( 21.82%)p 1.47( 32.14%)d 1.98( 43.21%) f 0.13( 2.83%) 754. (0.00001) RY ( 9) H 12 s( 4.40%)p19.05( 83.86%)d 1.77( 7.78%) f 0.90( 3.95%) 755. (0.00000) RY (10) H 12 s( 1.03%)p36.39( 37.50%)d51.79( 53.38%) f 7.85( 8.09%) 756. (0.00000) RY (11) H 12 s( 0.41%)p61.64( 25.43%)d17.69( 7.30%) f99.99( 66.87%) 757. (0.00000) RY (12) H 12 s( 3.76%)p 8.64( 32.50%)d 5.18( 19.48%) f11.76( 44.26%) 758. (0.00000) RY (13) H 12 s( 0.41%)p55.37( 22.73%)d66.02( 27.11%) f99.99( 49.75%) 759. (0.00000) RY (14) H 12 s( 0.20%)p99.99( 22.00%)d99.99( 20.59%) f99.99( 57.20%) 760. (0.00000) RY (15) H 12 s( 0.13%)p99.99( 20.13%)d99.99( 28.82%) f99.99( 50.92%) 761. (0.00000) RY (16) H 12 s( 5.78%)p 9.36( 54.12%)d 2.16( 12.48%) f 4.78( 27.62%) 762. (0.00000) RY (17) H 12 s( 20.53%)p 1.48( 30.29%)d 1.89( 38.81%) f 0.51( 10.37%) 763. (0.00000) RY (18) H 12 s( 0.43%)p99.99( 54.52%)d58.40( 25.16%) f46.15( 19.88%) 764. (0.00000) RY (19) H 12 s( 1.25%)p25.25( 31.50%)d48.58( 60.60%) f 5.34( 6.66%) 765. (0.00000) RY (20) H 12 s( 34.50%)p 0.64( 22.14%)d 0.69( 23.91%) f 0.56( 19.46%) 766. (0.00000) RY (21) H 12 s( 1.17%)p45.53( 53.36%)d26.33( 30.86%) f12.46( 14.60%) 767. (0.00000) RY (22) H 12 s( 26.88%)p 1.03( 27.76%)d 1.17( 31.58%) f 0.51( 13.78%) 768. (0.00000) RY (23) H 12 s( 0.08%)p71.77( 5.80%)d99.99( 81.81%) f99.99( 12.30%) 769. (0.00000) RY (24) H 12 s( 0.01%)p99.99( 5.17%)d99.99( 67.66%) f99.99( 27.16%) 770. (0.00000) RY (25) H 12 s( 0.06%)p41.71( 2.44%)d99.99( 70.87%) f99.99( 26.63%) 771. (0.00000) RY (26) H 12 s( 0.31%)p 7.42( 2.28%)d99.99( 74.43%) f74.68( 22.97%) 772. (0.00000) RY (27) H 12 s( 0.03%)p46.77( 1.62%)d99.99( 36.80%) f99.99( 61.55%) 773. (0.00000) RY (28) H 12 s( 0.42%)p12.89( 5.36%)d60.11( 25.02%) f99.99( 69.21%) 774. (0.00000) RY (29) H 12 s( 0.25%)p53.41( 13.45%)d78.34( 19.73%) f99.99( 66.57%) 775. (0.00162) RY ( 1) C 13 s( 34.15%)p 1.36( 46.60%)d 0.53( 18.07%) f 0.03( 1.05%)g 0.00( 0.13%) 0.0000 -0.0046 0.5843 0.0017 -0.0102 -0.0045 -0.0004 -0.0009 0.0639 0.0424 -0.0093 -0.0012 -0.1426 -0.0315 0.0172 0.0231 -0.6410 0.1624 -0.0252 -0.0213 0.1318 -0.0275 0.1625 0.1809 0.0065 -0.2073 -0.1009 0.0043 0.0438 0.0907 0.0006 0.0979 0.1728 -0.0127 0.0098 -0.0195 -0.0174 0.0241 -0.0348 -0.0198 0.0064 0.0055 0.0552 -0.0462 -0.0249 0.0190 -0.0324 0.0168 0.0132 0.0112 -0.0008 0.0003 0.0186 0.0160 0.0149 -0.0119 0.0057 776. (0.00126) RY ( 2) C 13 s( 2.32%)p35.59( 82.71%)d 5.16( 11.98%) f 1.22( 2.84%)g 0.06( 0.14%) 0.0000 0.0035 0.1518 0.0130 -0.0017 0.0000 -0.0002 0.0156 -0.6778 0.0265 -0.0238 0.0115 -0.5419 0.0032 -0.0150 -0.0101 0.2664 0.0325 -0.0060 0.0649 0.0744 -0.0206 0.0541 0.2030 0.0036 0.0059 0.0726 -0.0020 0.1672 0.1567 -0.0050 -0.0448 -0.0750 -0.0014 0.0234 -0.0102 -0.0502 0.0080 0.0091 -0.0173 -0.0095 0.0096 -0.1017 0.0297 -0.0195 0.0276 0.1005 -0.0459 0.0085 0.0139 -0.0139 0.0107 0.0157 -0.0137 -0.0141 0.0018 0.0151 777. (0.00053) RY ( 3) C 13 s( 7.97%)p 8.78( 69.95%)d 2.24( 17.86%) f 0.46( 3.67%)g 0.07( 0.56%) 0.0000 0.0020 0.2819 0.0069 -0.0120 0.0042 0.0007 0.0125 0.5049 0.1379 0.0232 -0.0091 -0.5450 -0.0991 -0.0082 -0.0058 0.3426 0.0205 -0.0043 -0.1774 -0.0473 0.0072 0.0877 -0.2777 0.0058 -0.0816 -0.0297 -0.0061 -0.0617 -0.1215 0.0051 -0.1110 -0.1463 0.0046 0.0696 -0.0465 0.1096 -0.0225 0.0664 -0.0246 0.0750 -0.0197 0.0623 -0.0383 -0.0016 -0.0121 0.0243 -0.0074 0.0000 -0.0006 -0.0504 0.0392 -0.0253 0.0206 0.0084 0.0186 -0.0025 778. (0.00045) RY ( 4) C 13 s( 13.77%)p 2.83( 38.97%)d 2.61( 35.90%) f 0.79( 10.87%)g 0.04( 0.50%) 0.0000 -0.0011 0.3694 -0.0239 0.0245 0.0000 -0.0018 0.0081 -0.0322 0.0773 -0.0133 0.0118 0.4064 0.0763 -0.0313 0.0076 0.3973 0.2267 -0.0318 0.1366 0.1101 -0.0233 0.1917 0.2979 0.0025 -0.1006 -0.0867 0.0026 -0.1471 -0.3898 -0.0099 -0.0967 -0.0379 0.0110 0.0715 -0.0539 -0.1758 0.0506 0.1367 -0.0494 0.0705 -0.0401 -0.0465 0.0076 0.1602 -0.0517 0.0913 0.0246 0.0047 0.0160 -0.0222 0.0005 0.0441 -0.0240 -0.0371 0.0154 -0.0082 779. (0.00029) RY ( 5) C 13 s( 4.34%)p 7.82( 33.98%)d10.53( 45.71%) f 3.48( 15.12%)g 0.19( 0.84%) 0.0000 -0.0023 0.2044 0.0166 0.0234 -0.0285 0.0013 -0.0138 -0.2338 0.2178 0.0833 0.0180 0.3720 -0.0297 -0.0767 0.0070 0.1977 0.2122 -0.0302 -0.3283 -0.0153 0.0285 0.0612 -0.4215 -0.0145 -0.1388 0.0230 0.0091 0.2541 0.2650 0.0011 -0.0077 0.1085 0.0119 -0.0157 -0.0092 0.1689 -0.0519 0.0230 -0.0203 -0.1772 0.0317 0.2184 -0.0878 -0.1411 0.0956 0.0167 -0.0391 -0.0180 -0.0158 -0.0118 -0.0060 -0.0553 0.0607 0.0106 -0.0058 0.0277 780. (0.00024) RY ( 6) C 13 s( 1.43%)p15.72( 22.51%)d37.90( 54.28%) f13.92( 19.94%)g 1.29( 1.84%) 0.0000 -0.0005 0.1177 0.0051 0.0208 0.0025 0.0011 0.0245 0.2616 0.0525 -0.0857 -0.0133 -0.0063 -0.0366 0.0623 0.0092 0.2649 0.2640 -0.0240 0.3855 -0.3329 0.0016 -0.0564 0.0869 -0.0265 0.0749 0.0319 0.0394 0.1541 0.3564 0.0116 0.2507 0.2230 0.0176 -0.2356 0.0892 -0.0861 -0.0039 -0.2871 0.0509 -0.0917 0.0272 -0.0940 0.0527 0.1481 -0.0195 0.0065 0.0185 0.0375 0.0180 0.0727 0.0233 0.0561 -0.0130 0.0240 -0.0827 -0.0103 781. (0.00018) RY ( 7) C 13 s( 7.38%)p 3.83( 28.23%)d 7.24( 53.44%) f 1.13( 8.34%)g 0.35( 2.61%) 0.0000 0.0073 0.2611 -0.0537 -0.0475 0.0207 -0.0014 0.0005 0.1094 -0.2967 -0.0225 0.0131 0.0195 0.1399 -0.0257 0.0013 0.1706 -0.3614 -0.0360 -0.1565 -0.0421 -0.1018 -0.2241 0.1710 0.0302 0.1090 0.1344 -0.0211 0.0279 0.1237 0.0067 -0.2986 0.5307 -0.0054 -0.0336 0.0228 -0.0839 -0.0019 0.2212 0.0183 -0.0775 -0.0042 0.0061 0.0193 -0.1147 0.0150 -0.0741 -0.0110 -0.0646 0.0005 0.0159 -0.0129 -0.0943 0.0192 0.0076 0.1099 -0.0120 782. (0.00009) RY ( 8) C 13 s( 0.86%)p30.26( 26.11%)d74.53( 64.32%) f 9.41( 8.12%)g 0.68( 0.58%) 783. (0.00007) RY ( 9) C 13 s( 5.42%)p 0.57( 3.11%)d12.21( 66.17%) f 4.31( 23.35%)g 0.36( 1.95%) 784. (0.00005) RY (10) C 13 s( 3.14%)p 2.06( 6.48%)d15.06( 47.27%) f13.39( 42.00%)g 0.36( 1.11%) 785. (0.00004) RY (11) C 13 s( 0.83%)p26.01( 21.70%)d68.12( 56.83%) f22.17( 18.50%)g 2.55( 2.13%) 786. (0.00003) RY (12) C 13 s( 12.39%)p 0.82( 10.10%)d 3.99( 49.47%) f 2.05( 25.41%)g 0.21( 2.62%) 787. (0.00002) RY (13) C 13 s( 3.67%)p18.52( 68.07%)d 5.21( 19.14%) f 2.09( 7.68%)g 0.39( 1.43%) 788. (0.00002) RY (14) C 13 s( 5.94%)p 3.00( 17.82%)d 6.42( 38.13%) f 5.83( 34.63%)g 0.59( 3.48%) 789. (0.00001) RY (15) C 13 s( 6.64%)p 2.85( 18.92%)d 7.25( 48.15%) f 3.52( 23.39%)g 0.44( 2.90%) 790. (0.00001) RY (16) C 13 s( 4.16%)p 2.41( 10.02%)d 9.10( 37.83%) f 9.95( 41.36%)g 1.60( 6.63%) 791. (0.00001) RY (17) C 13 s( 1.51%)p10.95( 16.58%)d23.42( 35.48%) f25.11( 38.03%)g 5.54( 8.39%) 792. (0.00001) RY (18) C 13 s( 6.26%)p 3.77( 23.63%)d 5.16( 32.31%) f 5.80( 36.34%)g 0.23( 1.46%) 793. (0.00001) RY (19) C 13 s( 13.75%)p 0.61( 8.37%)d 1.28( 17.57%) f 3.92( 53.95%)g 0.46( 6.35%) 794. (0.00000) RY (20) C 13 s( 4.70%)p 5.19( 24.41%)d 4.40( 20.67%) f 3.03( 14.24%)g 7.65( 35.97%) 795. (0.00000) RY (21) C 13 s( 6.45%)p 2.24( 14.44%)d 2.21( 14.24%) f 6.43( 41.48%)g 3.63( 23.41%) 796. (0.00000) RY (22) C 13 s( 30.20%)p 0.12( 3.48%)d 0.54( 16.36%) f 0.73( 21.99%)g 0.93( 27.97%) 797. (0.00000) RY (23) C 13 s( 6.88%)p 3.13( 21.53%)d 2.35( 16.20%) f 1.33( 9.12%)g 6.72( 46.27%) 798. (0.00000) RY (24) C 13 s( 12.32%)p 0.10( 1.24%)d 2.59( 31.88%) f 2.96( 36.47%)g 1.47( 18.10%) 799. (0.00000) RY (25) C 13 s( 29.06%)p 0.07( 1.96%)d 0.91( 26.53%) f 0.89( 25.91%)g 0.57( 16.54%) 800. (0.00000) RY (26) C 13 s( 10.84%)p 0.44( 4.78%)d 2.43( 26.36%) f 4.32( 46.88%)g 1.03( 11.14%) 801. (0.00000) RY (27) C 13 s( 2.31%)p 7.86( 18.15%)d15.24( 35.21%) f12.47( 28.81%)g 6.72( 15.52%) 802. (0.00000) RY (28) C 13 s( 4.75%)p 5.38( 25.57%)d 5.96( 28.33%) f 4.46( 21.22%)g 4.23( 20.12%) 803. (0.00000) RY (29) C 13 s( 8.62%)p 2.36( 20.34%)d 3.15( 27.15%) f 3.65( 31.44%)g 1.44( 12.45%) 804. (0.00000) RY (30) C 13 s( 19.37%)p 0.45( 8.81%)d 1.52( 29.53%) f 1.71( 33.03%)g 0.48( 9.26%) 805. (0.00000) RY (31) C 13 s( 6.97%)p 2.94( 20.48%)d 2.74( 19.07%) f 1.78( 12.39%)g 5.89( 41.09%) 806. (0.00000) RY (32) C 13 s( 3.64%)p 4.03( 14.66%)d 9.39( 34.13%) f 9.17( 33.34%)g 3.91( 14.23%) 807. (0.00000) RY (33) C 13 s( 4.01%)p 3.90( 15.62%)d 8.89( 35.61%) f 5.26( 21.08%)g 5.91( 23.69%) 808. (0.00000) RY (34) C 13 s( 6.69%)p 4.72( 31.60%)d 4.26( 28.53%) f 3.15( 21.05%)g 1.81( 12.12%) 809. (0.00000) RY (35) C 13 s( 15.17%)p 1.63( 24.78%)d 2.27( 34.42%) f 1.12( 16.95%)g 0.57( 8.68%) 810. (0.00000) RY (36) C 13 s( 18.47%)p 0.94( 17.30%)d 2.10( 38.73%) f 1.22( 22.54%)g 0.16( 2.96%) 811. (0.00000) RY (37) C 13 s( 19.44%)p 1.22( 23.77%)d 1.32( 25.70%) f 1.04( 20.24%)g 0.56( 10.85%) 812. (0.00000) RY (38) C 13 s( 81.62%)p 0.02( 1.30%)d 0.06( 4.79%) f 0.03( 2.53%)g 0.12( 9.75%) 813. (0.00000) RY (39) C 13 s( 5.50%)p 0.80( 4.40%)d 4.37( 24.06%) f 7.86( 43.25%)g 4.14( 22.79%) 814. (0.00000) RY (40) C 13 s( 1.53%)p 0.17( 0.26%)d 3.97( 6.06%) f23.98( 36.60%)g36.40( 55.55%) 815. (0.00000) RY (41) C 13 s( 8.06%)p 0.51( 4.13%)d 3.95( 31.82%) f 2.21( 17.80%)g 4.74( 38.18%) 816. (0.00000) RY (42) C 13 s( 4.17%)p 0.19( 0.80%)d 2.82( 11.73%) f13.84( 57.68%)g 6.15( 25.62%) 817. (0.00000) RY (43) C 13 s( 2.76%)p 2.41( 6.65%)d12.15( 33.54%) f 9.38( 25.89%)g11.29( 31.15%) 818. (0.00000) RY (44) C 13 s( 1.37%)p 2.87( 3.94%)d 7.71( 10.58%) f22.68( 31.14%)g38.58( 52.96%) 819. (0.00000) RY (45) C 13 s( 3.69%)p 1.88( 6.95%)d 9.38( 34.65%) f10.21( 37.70%)g 4.60( 17.01%) 820. (0.00000) RY (46) C 13 s( 14.23%)p 0.13( 1.79%)d 0.28( 3.98%) f 5.06( 72.01%)g 0.56( 8.00%) 821. (0.00000) RY (47) C 13 s( 1.24%)p 0.42( 0.52%)d19.41( 23.97%) f32.98( 40.75%)g27.13( 33.52%) 822. (0.00000) RY (48) C 13 s( 2.01%)p 1.68( 3.37%)d 7.13( 14.31%) f16.89( 33.86%)g23.17( 46.47%) 823. (0.00000) RY (49) C 13 s( 4.94%)p 0.74( 3.66%)d 2.15( 10.63%) f 8.78( 43.37%)g 7.58( 37.41%) 824. (0.00000) RY (50) C 13 s( 4.41%)p 1.00( 4.42%)d 2.83( 12.48%) f 7.04( 31.04%)g10.81( 47.66%) 825. (0.00000) RY (51) C 13 s( 16.45%)p 0.11( 1.80%)d 0.58( 9.58%) f 1.59( 26.08%)g 2.80( 46.10%) 826. (0.00000) RY (52) C 13 s( 2.28%)p 4.24( 9.66%)d12.72( 28.97%) f12.03( 27.40%)g13.91( 31.69%) 827. (0.00040) RY ( 1) H 14 s( 88.25%)p 0.11( 9.60%)d 0.02( 1.97%) f 0.00( 0.17%) -0.0021 0.9387 -0.0372 -0.0038 0.2408 0.1092 0.0631 0.0071 -0.0584 0.0260 -0.1202 0.0470 0.0360 0.0540 0.0214 0.1058 -0.0062 -0.0501 -0.0085 -0.0337 0.0213 0.0280 -0.0136 -0.0089 0.0029 0.0102 -0.0086 0.0061 0.0280 -0.0251 828. (0.00018) RY ( 2) H 14 s( 6.67%)p 9.01( 60.11%)d 4.85( 32.40%) f 0.12( 0.82%) -0.0006 0.1842 0.1809 0.0094 -0.0968 -0.1209 0.0572 0.0337 -0.0692 0.0025 0.7099 0.2144 -0.1342 -0.0099 0.0323 -0.5149 0.0707 -0.0955 0.0300 0.0677 0.0067 -0.1951 -0.0015 -0.0406 0.0360 0.0271 0.0478 0.0341 -0.0262 -0.0196 829. (0.00014) RY ( 3) H 14 s( 2.75%)p16.37( 44.98%)d17.46( 47.98%) f 1.56( 4.30%) -0.0027 0.0993 0.1263 0.0405 -0.2329 -0.1828 0.0837 0.5728 0.0097 -0.1130 -0.0694 -0.0647 0.0715 -0.2913 0.0559 0.1545 -0.0013 0.0289 0.0071 0.6046 -0.0357 0.0117 -0.0079 0.0242 0.0297 -0.0540 -0.0363 0.0190 -0.1920 0.0037 830. (0.00012) RY ( 4) H 14 s( 70.59%)p 0.28( 19.98%)d 0.13( 8.91%) f 0.01( 0.51%) 0.0012 0.0739 0.8369 0.0092 -0.1093 -0.2724 -0.0774 -0.0320 0.2100 0.1137 -0.1266 -0.1832 -0.0045 0.1997 -0.0026 0.0873 0.0146 0.0388 -0.0002 -0.1942 0.0307 -0.0352 -0.0032 0.0131 -0.0171 0.0052 -0.0260 -0.0295 0.0551 -0.0086 831. (0.00004) RY ( 5) H 14 s( 12.05%)p 6.24( 75.13%)d 0.96( 11.62%) f 0.10( 1.20%) 832. (0.00002) RY ( 6) H 14 s( 1.12%)p68.56( 76.48%)d16.48( 18.38%) f 3.60( 4.02%) 833. (0.00002) RY ( 7) H 14 s( 3.24%)p16.02( 51.87%)d13.50( 43.71%) f 0.37( 1.18%) 834. (0.00001) RY ( 8) H 14 s( 3.60%)p15.21( 54.72%)d 9.37( 33.71%) f 2.21( 7.96%) 835. (0.00001) RY ( 9) H 14 s( 1.89%)p16.11( 30.49%)d31.05( 58.78%) f 4.67( 8.83%) 836. (0.00000) RY (10) H 14 s( 11.06%)p 5.45( 60.22%)d 2.50( 27.64%) f 0.10( 1.08%) 837. (0.00000) RY (11) H 14 s( 0.62%)p28.12( 17.34%)d99.99( 76.11%) f 9.61( 5.93%) 838. (0.00000) RY (12) H 14 s( 1.95%)p28.27( 55.09%)d19.77( 38.52%) f 2.28( 4.44%) 839. (0.00000) RY (13) H 14 s( 0.09%)p99.99( 43.99%)d99.99( 15.80%) f99.99( 40.12%) 840. (0.00000) RY (14) H 14 s( 1.43%)p25.62( 36.71%)d 7.82( 11.21%) f35.36( 50.65%) 841. (0.00000) RY (15) H 14 s( 1.08%)p22.19( 24.06%)d12.32( 13.36%) f56.71( 61.49%) 842. (0.00000) RY (16) H 14 s( 1.01%)p18.57( 18.67%)d15.56( 15.65%) f64.31( 64.67%) 843. (0.00000) RY (17) H 14 s( 0.07%)p99.99( 29.15%)d99.99( 31.14%) f99.99( 39.63%) 844. (0.00000) RY (18) H 14 s( 0.08%)p99.99( 43.06%)d99.99( 33.63%) f99.99( 23.23%) 845. (0.00000) RY (19) H 14 s( 50.40%)p 0.38( 18.94%)d 0.31( 15.72%) f 0.30( 14.93%) 846. (0.00000) RY (20) H 14 s( 18.80%)p 1.23( 23.11%)d 2.21( 41.63%) f 0.88( 16.46%) 847. (0.00000) RY (21) H 14 s( 18.57%)p 2.24( 41.60%)d 1.22( 22.68%) f 0.92( 17.16%) 848. (0.00000) RY (22) H 14 s( 0.00%)p 1.00( 0.43%)d99.99( 51.10%) f99.99( 48.46%) 849. (0.00000) RY (23) H 14 s( 0.23%)p 8.89( 2.05%)d99.99( 82.63%) f65.27( 15.08%) 850. (0.00000) RY (24) H 14 s( 0.00%)p 1.00( 2.23%)d37.66( 84.16%) f 6.09( 13.60%) 851. (0.00000) RY (25) H 14 s( 0.47%)p30.70( 14.56%)d65.22( 30.93%) f99.99( 54.03%) 852. (0.00000) RY (26) H 14 s( 1.02%)p 3.13( 3.20%)d49.53( 50.73%) f43.98( 45.04%) 853. (0.00000) RY (27) H 14 s( 0.26%)p40.71( 10.47%)d99.99( 50.61%) f99.99( 38.67%) 854. (0.00000) RY (28) H 14 s( 1.76%)p 0.57( 1.01%)d13.27( 23.29%) f42.12( 73.94%) 855. (0.00000) RY (29) H 14 s( 1.01%)p30.23( 30.68%)d25.59( 25.96%) f41.74( 42.35%) 856. (0.00046) RY ( 1) H 15 s( 83.05%)p 0.18( 15.20%)d 0.02( 1.48%) f 0.00( 0.27%) -0.0056 0.9112 -0.0137 -0.0030 0.0090 0.1545 0.0188 -0.2132 -0.0953 -0.0038 0.2345 0.1120 0.0750 -0.0147 0.0121 -0.0164 -0.0153 -0.0183 -0.0311 0.0893 -0.0061 0.0664 0.0132 -0.0100 0.0294 0.0196 -0.0095 -0.0320 -0.0066 0.0137 857. (0.00015) RY ( 2) H 15 s( 14.33%)p 3.62( 51.84%)d 2.27( 32.45%) f 0.10( 1.39%) -0.0009 0.0092 0.3783 0.0094 -0.5331 -0.1486 0.1342 -0.2867 -0.0054 0.1133 -0.2994 -0.0677 0.0696 -0.1597 0.0330 0.3524 -0.0263 0.0308 -0.0145 0.1486 -0.0092 0.3847 -0.0411 -0.0817 -0.0505 0.0230 -0.0062 0.0604 0.0204 0.0052 858. (0.00013) RY ( 3) H 15 s( 3.73%)p11.67( 43.58%)d13.11( 48.95%) f 1.00( 3.74%) -0.0011 0.1298 0.1365 0.0432 -0.2834 0.0652 0.1193 0.4916 0.1053 -0.1605 0.2181 -0.1041 -0.0062 -0.0265 0.0147 0.3724 -0.0380 -0.3664 0.0176 -0.4391 0.0269 -0.1349 0.0465 0.0589 -0.0836 0.0711 0.1389 0.0335 -0.0228 -0.0310 859. (0.00009) RY ( 4) H 15 s( 68.53%)p 0.14( 9.70%)d 0.29( 20.12%) f 0.02( 1.65%) 860. (0.00003) RY ( 5) H 15 s( 3.17%)p28.09( 89.13%)d 2.18( 6.91%) f 0.25( 0.79%) 861. (0.00002) RY ( 6) H 15 s( 4.54%)p15.88( 72.07%)d 4.96( 22.51%) f 0.19( 0.88%) 862. (0.00001) RY ( 7) H 15 s( 1.16%)p38.65( 44.83%)d43.21( 50.12%) f 3.36( 3.90%) 863. (0.00001) RY ( 8) H 15 s( 10.15%)p 5.94( 60.32%)d 2.73( 27.68%) f 0.18( 1.85%) 864. (0.00001) RY ( 9) H 15 s( 13.66%)p 2.41( 32.97%)d 3.53( 48.24%) f 0.38( 5.13%) 865. (0.00000) RY (10) H 15 s( 2.46%)p16.44( 40.51%)d18.74( 46.18%) f 4.40( 10.84%) 866. (0.00000) RY (11) H 15 s( 5.37%)p11.05( 59.40%)d 5.13( 27.59%) f 1.42( 7.63%) 867. (0.00000) RY (12) H 15 s( 0.35%)p55.85( 19.79%)d73.34( 26.00%) f99.99( 53.85%) 868. (0.00000) RY (13) H 15 s( 0.42%)p72.39( 30.41%)d33.77( 14.19%) f99.99( 54.98%) 869. (0.00000) RY (14) H 15 s( 4.50%)p 7.87( 35.43%)d 6.66( 29.98%) f 6.68( 30.08%) 870. (0.00000) RY (15) H 15 s( 0.20%)p81.52( 15.94%)d75.57( 14.78%) f99.99( 69.09%) 871. (0.00000) RY (16) H 15 s( 5.71%)p 8.43( 48.17%)d 3.95( 22.55%) f 4.12( 23.57%) 872. (0.00000) RY (17) H 15 s( 23.42%)p 1.19( 27.94%)d 0.57( 13.38%) f 1.51( 35.26%) 873. (0.00000) RY (18) H 15 s( 0.45%)p36.19( 16.18%)d82.75( 36.99%) f99.99( 46.39%) 874. (0.00000) RY (19) H 15 s( 19.53%)p 2.21( 43.22%)d 1.08( 21.19%) f 0.82( 16.07%) 875. (0.00000) RY (20) H 15 s( 15.34%)p 3.00( 45.96%)d 2.15( 32.99%) f 0.37( 5.72%) 876. (0.00000) RY (21) H 15 s( 8.30%)p 2.93( 24.34%)d 5.03( 41.76%) f 3.08( 25.59%) 877. (0.00000) RY (22) H 15 s( 9.65%)p 2.71( 26.12%)d 6.10( 58.91%) f 0.55( 5.31%) 878. (0.00000) RY (23) H 15 s( 0.00%)p 1.00( 4.61%)d18.67( 86.12%) f 2.01( 9.27%) 879. (0.00000) RY (24) H 15 s( 0.30%)p32.55( 9.64%)d99.99( 35.63%) f99.99( 54.43%) 880. (0.00000) RY (25) H 15 s( 0.00%)p 1.00( 0.45%)d99.99( 51.25%) f99.99( 48.29%) 881. (0.00000) RY (26) H 15 s( 1.02%)p 2.47( 2.53%)d70.94( 72.55%) f23.36( 23.90%) 882. (0.00000) RY (27) H 15 s( 0.22%)p 9.30( 2.01%)d99.99( 29.45%) f99.99( 68.33%) 883. (0.00000) RY (28) H 15 s( 0.34%)p22.73( 7.62%)d99.99( 64.69%) f81.52( 27.35%) 884. (0.00000) RY (29) H 15 s( 0.18%)p99.99( 20.02%)d84.35( 15.35%) f99.99( 64.45%) 885. (0.00128) RY ( 1) C 16 s( 0.06%)p99.99( 91.21%)d99.99( 7.95%) f10.16( 0.61%)g 2.85( 0.17%) 0.0000 -0.0023 0.0149 0.0176 -0.0025 0.0074 -0.0007 -0.0138 0.9177 -0.1970 0.0055 -0.0027 0.1655 -0.0549 0.0174 -0.0015 0.0047 -0.0089 -0.0122 0.1607 0.1755 0.0146 -0.0824 -0.0600 -0.0131 -0.0587 -0.0148 0.0106 -0.0772 0.0185 -0.0074 -0.0340 -0.0277 0.0089 -0.0055 -0.0002 -0.0084 0.0028 0.0002 0.0027 0.0173 -0.0127 -0.0400 0.0408 -0.0091 0.0365 -0.0231 0.0160 -0.0106 0.0013 0.0054 0.0062 0.0028 0.0211 0.0122 0.0070 -0.0294 886. (0.00086) RY ( 2) C 16 s( 19.55%)p 3.20( 62.50%)d 0.76( 14.77%) f 0.15( 2.87%)g 0.02( 0.32%) 0.0000 -0.0003 0.4420 0.0015 0.0102 -0.0064 -0.0008 0.0035 0.1276 0.2477 0.0094 0.0225 -0.0580 0.2005 -0.0249 0.0062 -0.7064 -0.0573 -0.0151 -0.1268 -0.0051 -0.0287 0.1630 0.0027 0.0173 -0.0071 -0.1529 -0.0155 0.0736 0.1614 0.0012 0.1981 0.0944 0.0236 0.0012 0.0073 0.0075 0.0118 0.0703 -0.0770 0.0119 -0.0055 -0.0044 -0.0374 -0.0084 -0.0129 0.1126 -0.0550 -0.0056 -0.0048 -0.0123 0.0040 -0.0423 -0.0321 -0.0069 0.0029 0.0090 887. (0.00069) RY ( 3) C 16 s( 26.56%)p 2.11( 56.15%)d 0.55( 14.69%) f 0.09( 2.39%)g 0.01( 0.21%) 0.0000 0.0024 0.5152 0.0048 0.0129 -0.0037 -0.0002 0.0038 -0.0095 0.1506 -0.0168 0.0078 0.6170 0.2186 -0.0030 -0.0226 0.3270 -0.0141 0.0463 -0.2582 -0.0350 -0.0275 -0.0383 0.0982 0.0099 0.0846 0.1461 -0.0009 0.0196 -0.0550 -0.0070 -0.0575 -0.1781 -0.0081 -0.0409 0.0036 -0.0533 -0.0055 -0.0765 0.0630 -0.0592 0.0324 0.0458 -0.0358 -0.0014 -0.0397 0.0026 -0.0013 0.0043 -0.0113 0.0069 -0.0049 0.0277 -0.0144 -0.0049 -0.0166 0.0238 888. (0.00033) RY ( 4) C 16 s( 27.96%)p 1.21( 33.76%)d 1.13( 31.65%) f 0.20( 5.66%)g 0.03( 0.97%) 0.0000 -0.0027 0.5255 0.0070 -0.0577 0.0097 -0.0007 0.0075 0.0348 -0.2387 -0.0517 -0.0304 -0.3733 -0.2728 0.0299 0.0130 0.2209 0.1066 -0.0261 0.1605 -0.2338 -0.0106 -0.1264 0.0898 0.0234 0.3514 -0.1618 -0.0542 0.1370 0.1665 -0.0808 0.0407 -0.0633 -0.0079 0.0900 -0.0125 -0.0214 0.0264 0.0170 0.0038 0.1049 -0.0167 0.1102 -0.0189 0.1351 -0.0536 -0.0365 -0.0257 0.0253 0.0169 -0.0390 0.0252 0.0298 0.0582 -0.0334 -0.0193 -0.0300 889. (0.00014) RY ( 5) C 16 s( 3.03%)p17.50( 53.10%)d12.03( 36.50%) f 2.03( 6.14%)g 0.40( 1.22%) 0.0000 0.0066 0.1657 0.0063 -0.0525 -0.0036 0.0060 -0.0117 -0.2509 -0.3224 0.0440 0.0093 0.4104 -0.3531 -0.0030 0.0028 -0.2611 -0.0127 -0.0212 0.2692 0.2134 0.0064 0.0581 -0.2862 0.0224 -0.0106 0.0174 -0.0670 0.2479 -0.2986 -0.0124 0.0466 0.0570 -0.0088 0.0838 0.0022 0.0868 0.0045 0.0406 -0.0215 0.1382 -0.0453 -0.0260 0.0748 -0.0607 0.0657 -0.0949 0.0181 0.0398 0.0298 -0.0548 0.0350 0.0152 0.0381 -0.0410 0.0106 -0.0453 890. (0.00008) RY ( 6) C 16 s( 2.00%)p12.60( 25.20%)d34.22( 68.47%) f 1.93( 3.85%)g 0.24( 0.48%) 891. (0.00006) RY ( 7) C 16 s( 3.35%)p 1.07( 3.58%)d19.51( 65.29%) f 7.76( 25.99%)g 0.54( 1.79%) 892. (0.00006) RY ( 8) C 16 s( 0.72%)p18.69( 13.42%)d99.56( 71.46%) f19.56( 14.04%)g 0.52( 0.37%) 893. (0.00003) RY ( 9) C 16 s( 3.02%)p15.97( 48.27%)d14.95( 45.16%) f 0.95( 2.87%)g 0.23( 0.68%) 894. (0.00003) RY (10) C 16 s( 2.39%)p 2.04( 4.88%)d24.37( 58.21%) f13.73( 32.80%)g 0.72( 1.72%) 895. (0.00002) RY (11) C 16 s( 2.89%)p14.88( 42.97%)d12.25( 35.38%) f 6.25( 18.06%)g 0.24( 0.70%) 896. (0.00002) RY (12) C 16 s( 7.58%)p 0.96( 7.28%)d 8.04( 60.95%) f 2.75( 20.82%)g 0.44( 3.36%) 897. (0.00001) RY (13) C 16 s( 1.41%)p 9.65( 13.65%)d31.68( 44.81%) f26.82( 37.93%)g 1.56( 2.20%) 898. (0.00001) RY (14) C 16 s( 2.75%)p18.75( 51.55%)d 8.24( 22.66%) f 6.50( 17.88%)g 1.88( 5.17%) 899. (0.00001) RY (15) C 16 s( 28.12%)p 0.18( 5.16%)d 1.31( 36.72%) f 0.81( 22.64%)g 0.26( 7.36%) 900. (0.00001) RY (16) C 16 s( 7.89%)p 4.70( 37.08%)d 3.69( 29.12%) f 2.90( 22.88%)g 0.38( 3.03%) 901. (0.00000) RY (17) C 16 s( 4.39%)p 3.51( 15.43%)d 9.71( 42.66%) f 7.65( 33.60%)g 0.89( 3.92%) 902. (0.00000) RY (18) C 16 s( 4.18%)p 2.60( 10.86%)d 4.40( 18.36%) f 6.38( 26.64%)g 9.57( 39.97%) 903. (0.00000) RY (19) C 16 s( 16.27%)p 1.08( 17.66%)d 0.82( 13.36%) f 1.04( 16.94%)g 2.20( 35.77%) 904. (0.00000) RY (20) C 16 s( 10.01%)p 0.80( 7.96%)d 4.04( 40.41%) f 1.57( 15.75%)g 2.59( 25.88%) 905. (0.00000) RY (21) C 16 s( 3.65%)p 5.77( 21.04%)d 6.93( 25.27%) f 5.11( 18.63%)g 8.61( 31.41%) 906. (0.00000) RY (22) C 16 s( 7.89%)p 0.82( 6.44%)d 3.03( 23.95%) f 3.01( 23.75%)g 4.81( 37.96%) 907. (0.00000) RY (23) C 16 s( 10.02%)p 0.27( 2.74%)d 2.21( 22.18%) f 2.61( 26.12%)g 3.89( 38.94%) 908. (0.00000) RY (24) C 16 s( 13.03%)p 0.34( 4.39%)d 1.83( 23.90%) f 2.92( 38.02%)g 1.59( 20.67%) 909. (0.00000) RY (25) C 16 s( 6.25%)p 3.71( 23.18%)d 3.28( 20.49%) f 3.76( 23.51%)g 4.25( 26.56%) 910. (0.00000) RY (26) C 16 s( 17.90%)p 1.29( 23.17%)d 0.89( 15.94%) f 1.52( 27.17%)g 0.88( 15.82%) 911. (0.00000) RY (27) C 16 s( 5.92%)p 2.26( 13.38%)d 3.48( 20.57%) f 3.96( 23.43%)g 6.20( 36.70%) 912. (0.00000) RY (28) C 16 s( 11.26%)p 1.47( 16.61%)d 2.92( 32.90%) f 2.39( 26.88%)g 1.10( 12.34%) 913. (0.00000) RY (29) C 16 s( 9.16%)p 1.36( 12.42%)d 3.28( 30.00%) f 2.40( 22.00%)g 2.89( 26.42%) 914. (0.00000) RY (30) C 16 s( 12.32%)p 0.95( 11.67%)d 1.84( 22.64%) f 2.68( 33.02%)g 1.65( 20.35%) 915. (0.00000) RY (31) C 16 s( 1.62%)p 6.18( 10.03%)d24.45( 39.68%) f23.90( 38.79%)g 6.08( 9.88%) 916. (0.00000) RY (32) C 16 s( 3.42%)p 1.41( 4.83%)d12.52( 42.77%) f 8.69( 29.69%)g 5.65( 19.29%) 917. (0.00000) RY (33) C 16 s( 5.86%)p 1.89( 11.10%)d 4.95( 29.03%) f 7.17( 42.04%)g 2.04( 11.96%) 918. (0.00000) RY (34) C 16 s( 3.72%)p 5.26( 19.59%)d 9.36( 34.85%) f 8.32( 30.96%)g 2.92( 10.88%) 919. (0.00000) RY (35) C 16 s( 19.52%)p 0.62( 12.02%)d 0.99( 19.33%) f 1.95( 38.15%)g 0.56( 10.98%) 920. (0.00000) RY (36) C 16 s( 11.21%)p 0.67( 7.51%)d 3.24( 36.30%) f 2.41( 26.98%)g 1.61( 18.00%) 921. (0.00000) RY (37) C 16 s( 6.95%)p 3.59( 24.96%)d 3.82( 26.59%) f 2.98( 20.72%)g 2.99( 20.79%) 922. (0.00000) RY (38) C 16 s( 17.47%)p 0.25( 4.30%)d 0.80( 13.96%) f 3.50( 61.07%)g 0.18( 3.20%) 923. (0.00000) RY (39) C 16 s( 38.61%)p 0.01( 0.31%)d 0.35( 13.49%) f 1.03( 39.84%)g 0.20( 7.75%) 924. (0.00000) RY (40) C 16 s( 13.22%)p 0.07( 0.92%)d 0.83( 10.95%) f 3.47( 45.82%)g 2.20( 29.08%) 925. (0.00000) RY (41) C 16 s( 8.21%)p 0.07( 0.61%)d 0.48( 3.97%) f 8.96( 73.54%)g 1.67( 13.67%) 926. (0.00000) RY (42) C 16 s( 12.28%)p 0.04( 0.55%)d 0.83( 10.17%) f 4.94( 60.68%)g 1.33( 16.32%) 927. (0.00000) RY (43) C 16 s( 20.01%)p 0.23( 4.64%)d 1.09( 21.79%) f 0.82( 16.48%)g 1.85( 37.07%) 928. (0.00000) RY (44) C 16 s( 6.33%)p 1.39( 8.83%)d 4.01( 25.37%) f 5.51( 34.90%)g 3.88( 24.56%) 929. (0.00000) RY (45) C 16 s( 0.72%)p27.58( 19.93%)d21.82( 15.77%) f50.33( 36.36%)g37.69( 27.23%) 930. (0.00000) RY (46) C 16 s( 15.06%)p 0.12( 1.77%)d 0.68( 10.28%) f 1.18( 17.82%)g 3.66( 55.06%) 931. (0.00000) RY (47) C 16 s( 4.27%)p 0.89( 3.79%)d 1.64( 6.99%) f11.96( 51.10%)g 7.93( 33.86%) 932. (0.00000) RY (48) C 16 s( 6.29%)p 0.16( 0.99%)d 2.79( 17.54%) f 5.63( 35.39%)g 6.33( 39.79%) 933. (0.00000) RY (49) C 16 s( 2.87%)p 2.73( 7.84%)d 8.04( 23.09%) f10.43( 29.97%)g12.61( 36.22%) 934. (0.00000) RY (50) C 16 s( 14.82%)p 0.26( 3.91%)d 3.17( 46.93%) f 1.01( 15.01%)g 1.31( 19.34%) 935. (0.00000) RY (51) C 16 s( 12.07%)p 0.48( 5.74%)d 1.01( 12.17%) f 4.19( 50.53%)g 1.62( 19.49%) 936. (0.00000) RY (52) C 16 s( 4.05%)p 2.38( 9.62%)d10.41( 42.15%) f 2.75( 11.15%)g 8.16( 33.05%) 937. (0.00064) RY ( 1) H 17 s( 95.90%)p 0.04( 3.79%)d 0.00( 0.29%) f 0.00( 0.02%) 0.0006 0.9793 0.0027 0.0010 -0.1798 -0.0392 -0.0485 -0.0125 0.0124 -0.0054 0.0222 -0.0225 0.0187 -0.0101 -0.0111 -0.0142 -0.0048 0.0099 0.0051 0.0426 -0.0005 0.0218 -0.0017 -0.0052 0.0064 -0.0090 -0.0059 -0.0012 0.0081 0.0000 938. (0.00023) RY ( 2) H 17 s( 1.08%)p62.55( 67.85%)d27.10( 29.40%) f 1.54( 1.67%) -0.0054 0.0997 -0.0264 -0.0135 0.6287 0.1164 -0.0950 0.2379 -0.0176 -0.0391 0.4438 0.0578 -0.0431 -0.1916 -0.0007 0.0399 0.0021 -0.2812 0.0226 0.3794 -0.0270 -0.1757 0.0219 0.0164 -0.0583 0.0567 -0.0655 -0.0199 0.0334 -0.0634 939. (0.00014) RY ( 3) H 17 s( 14.94%)p 2.75( 41.11%)d 2.64( 39.50%) f 0.30( 4.45%) -0.0044 -0.0133 0.3861 -0.0097 -0.1111 0.0959 -0.0151 -0.4668 0.0041 0.0974 0.3803 -0.1179 -0.0580 -0.2763 0.0114 0.2350 -0.0251 0.1670 0.0120 -0.2054 0.0236 -0.4373 0.0257 0.0531 -0.1272 0.0790 0.0818 0.0101 -0.1101 -0.0190 940. (0.00006) RY ( 4) H 17 s( 67.13%)p 0.15( 9.75%)d 0.31( 20.85%) f 0.03( 2.26%) 941. (0.00005) RY ( 5) H 17 s( 6.93%)p11.10( 76.92%)d 2.21( 15.29%) f 0.12( 0.86%) 942. (0.00002) RY ( 6) H 17 s( 11.26%)p 3.27( 36.82%)d 4.22( 47.50%) f 0.39( 4.41%) 943. (0.00002) RY ( 7) H 17 s( 4.33%)p16.73( 72.36%)d 3.83( 16.58%) f 1.56( 6.74%) 944. (0.00001) RY ( 8) H 17 s( 1.94%)p44.10( 85.60%)d 6.05( 11.74%) f 0.37( 0.72%) 945. (0.00001) RY ( 9) H 17 s( 4.18%)p 7.88( 32.96%)d13.95( 58.33%) f 1.08( 4.52%) 946. (0.00000) RY (10) H 17 s( 3.35%)p10.12( 33.94%)d17.60( 59.03%) f 1.10( 3.67%) 947. (0.00000) RY (11) H 17 s( 0.51%)p49.53( 25.33%)d43.98( 22.49%) f99.99( 51.67%) 948. (0.00000) RY (12) H 17 s( 0.25%)p57.95( 14.72%)d99.99( 28.66%) f99.99( 56.37%) 949. (0.00000) RY (13) H 17 s( 0.02%)p99.99( 13.12%)d99.99( 17.81%) f99.99( 69.05%) 950. (0.00000) RY (14) H 17 s( 0.19%)p99.99( 58.04%)d99.99( 19.54%) f99.99( 22.23%) 951. (0.00000) RY (15) H 17 s( 17.13%)p 2.62( 44.84%)d 0.73( 12.50%) f 1.49( 25.53%) 952. (0.00000) RY (16) H 17 s( 5.87%)p 4.36( 25.60%)d 3.63( 21.30%) f 8.05( 47.23%) 953. (0.00000) RY (17) H 17 s( 8.90%)p 2.92( 26.02%)d 2.31( 20.52%) f 5.01( 44.56%) 954. (0.00000) RY (18) H 17 s( 27.12%)p 0.61( 16.45%)d 1.91( 51.66%) f 0.18( 4.77%) 955. (0.00000) RY (19) H 17 s( 1.63%)p27.58( 45.07%)d24.88( 40.65%) f 7.74( 12.64%) 956. (0.00000) RY (20) H 17 s( 11.08%)p 4.31( 47.72%)d 3.54( 39.20%) f 0.18( 2.00%) 957. (0.00000) RY (21) H 17 s( 6.99%)p 3.53( 24.67%)d 7.25( 50.69%) f 2.52( 17.64%) 958. (0.00000) RY (22) H 17 s( 8.20%)p 6.69( 54.84%)d 3.13( 25.62%) f 1.38( 11.35%) 959. (0.00000) RY (23) H 17 s( 0.24%)p 5.11( 1.22%)d99.99( 80.38%) f75.89( 18.16%) 960. (0.00000) RY (24) H 17 s( 0.27%)p 3.56( 0.96%)d99.99( 73.97%) f92.01( 24.80%) 961. (0.00000) RY (25) H 17 s( 0.31%)p13.10( 4.04%)d99.99( 62.29%) f99.99( 33.35%) 962. (0.00000) RY (26) H 17 s( 0.02%)p99.99( 5.21%)d99.99( 15.31%) f99.99( 79.46%) 963. (0.00000) RY (27) H 17 s( 0.01%)p 1.00( 9.97%)d 5.34( 53.25%) f 3.69( 36.77%) 964. (0.00000) RY (28) H 17 s( 0.02%)p99.99( 16.15%)d99.99( 29.11%) f99.99( 54.72%) 965. (0.00000) RY (29) H 17 s( 0.28%)p17.63( 4.86%)d99.99( 36.52%) f99.99( 58.34%) 966. (0.00060) RY ( 1) H 18 s( 88.73%)p 0.12( 10.96%)d 0.00( 0.29%) f 0.00( 0.02%) -0.0006 0.9420 0.0042 0.0041 -0.2699 -0.0276 -0.0372 -0.1780 -0.0106 -0.0410 0.0217 0.0212 -0.0157 0.0381 -0.0028 -0.0124 0.0088 0.0323 0.0002 0.0025 0.0015 0.0111 0.0051 -0.0030 -0.0051 0.0096 -0.0040 0.0036 0.0004 0.0006 967. (0.00031) RY ( 2) H 18 s( 4.39%)p16.49( 72.42%)d 4.98( 21.87%) f 0.30( 1.31%) -0.0039 0.1944 0.0717 -0.0313 0.7461 0.1118 -0.0670 -0.2128 -0.0139 0.0031 -0.3237 -0.0135 0.0138 -0.0705 -0.0083 0.3326 -0.0165 -0.0524 0.0131 0.1597 -0.0157 -0.2709 0.0272 -0.0745 0.0460 -0.0305 0.0616 -0.0016 0.0234 0.0125 968. (0.00018) RY ( 3) H 18 s( 10.28%)p 4.86( 49.99%)d 3.49( 35.88%) f 0.37( 3.85%) -0.0032 -0.1296 0.2927 -0.0164 -0.0681 -0.0024 0.0190 -0.6608 0.0206 0.0599 0.2050 0.0940 -0.0579 -0.1704 0.0220 0.0092 0.0001 -0.4382 0.0312 0.1866 -0.0008 0.3181 -0.0157 0.0826 0.0244 -0.1287 0.0501 -0.1061 0.0223 -0.0150 969. (0.00006) RY ( 4) H 18 s( 23.49%)p 2.38( 55.78%)d 0.79( 18.53%) f 0.09( 2.21%) 970. (0.00005) RY ( 5) H 18 s( 56.40%)p 0.61( 34.33%)d 0.16( 8.88%) f 0.01( 0.38%) 971. (0.00003) RY ( 6) H 18 s( 9.14%)p 4.02( 36.75%)d 5.61( 51.26%) f 0.31( 2.85%) 972. (0.00001) RY ( 7) H 18 s( 2.41%)p35.57( 85.68%)d 4.23( 10.19%) f 0.71( 1.72%) 973. (0.00001) RY ( 8) H 18 s( 11.03%)p 3.83( 42.28%)d 4.19( 46.22%) f 0.04( 0.47%) 974. (0.00000) RY ( 9) H 18 s( 1.96%)p23.31( 45.57%)d26.01( 50.85%) f 0.83( 1.62%) 975. (0.00000) RY (10) H 18 s( 4.04%)p 4.92( 19.89%)d17.92( 72.38%) f 0.91( 3.69%) 976. (0.00000) RY (11) H 18 s( 0.12%)p99.99( 22.79%)d99.99( 18.08%) f99.99( 59.01%) 977. (0.00000) RY (12) H 18 s( 0.24%)p99.99( 31.19%)d99.99( 26.74%) f99.99( 41.83%) 978. (0.00000) RY (13) H 18 s( 0.44%)p99.99( 53.93%)d47.01( 20.76%) f56.33( 24.87%) 979. (0.00000) RY (14) H 18 s( 0.72%)p62.59( 45.23%)d28.70( 20.74%) f46.10( 33.31%) 980. (0.00000) RY (15) H 18 s( 0.20%)p99.99( 42.12%)d56.27( 11.30%) f99.99( 46.38%) 981. (0.00000) RY (16) H 18 s( 4.88%)p 3.32( 16.19%)d 7.06( 34.48%) f 9.11( 44.45%) 982. (0.00000) RY (17) H 18 s( 13.11%)p 2.12( 27.77%)d 2.62( 34.41%) f 1.88( 24.70%) 983. (0.00000) RY (18) H 18 s( 26.45%)p 1.27( 33.65%)d 0.65( 17.13%) f 0.86( 22.77%) 984. (0.00000) RY (19) H 18 s( 2.04%)p17.99( 36.64%)d22.13( 45.07%) f 7.98( 16.25%) 985. (0.00000) RY (20) H 18 s( 2.71%)p13.19( 35.78%)d15.18( 41.19%) f 7.49( 20.32%) 986. (0.00000) RY (21) H 18 s( 24.55%)p 1.27( 31.23%)d 1.41( 34.56%) f 0.39( 9.66%) 987. (0.00000) RY (22) H 18 s( 12.11%)p 4.02( 48.65%)d 2.54( 30.74%) f 0.70( 8.50%) 988. (0.00000) RY (23) H 18 s( 0.11%)p 7.79( 0.82%)d99.99( 52.62%) f99.99( 46.45%) 989. (0.00000) RY (24) H 18 s( 0.04%)p 9.03( 0.33%)d99.99( 74.88%) f99.99( 24.75%) 990. (0.00000) RY (25) H 18 s( 0.25%)p 5.21( 1.33%)d99.99( 29.89%) f99.99( 68.53%) 991. (0.00000) RY (26) H 18 s( 0.01%)p 1.00( 1.68%)d28.82( 48.52%) f29.57( 49.79%) 992. (0.00000) RY (27) H 18 s( 0.20%)p41.73( 8.35%)d99.99( 51.97%) f99.99( 39.48%) 993. (0.00000) RY (28) H 18 s( 0.02%)p99.99( 2.00%)d99.99( 55.72%) f99.99( 42.26%) 994. (0.00000) RY (29) H 18 s( 0.01%)p 1.00( 6.59%)d 5.29( 34.83%) f 8.89( 58.58%) 995. (0.00048) RY ( 1) H 19 s( 88.34%)p 0.12( 10.82%)d 0.01( 0.72%) f 0.00( 0.11%) -0.0028 0.9399 0.0005 0.0027 0.1925 -0.0691 0.0751 0.1594 0.1562 0.0277 -0.0396 -0.0928 -0.0033 0.0444 0.0263 -0.0173 -0.0064 -0.0427 -0.0007 -0.0094 0.0177 -0.0412 -0.0170 -0.0130 0.0119 0.0073 0.0071 0.0004 -0.0071 -0.0259 996. (0.00015) RY ( 2) H 19 s( 0.16%)p99.99( 41.12%)d99.99( 55.42%) f21.13( 3.31%) -0.0003 0.0056 0.0391 0.0030 -0.0775 -0.0103 0.0425 0.1922 -0.0188 -0.1292 0.5160 0.0478 -0.2842 -0.1599 0.0157 -0.5305 0.0450 -0.3510 0.0167 0.2508 -0.0160 0.2413 0.0008 -0.0933 -0.0410 -0.0415 0.0701 0.1076 -0.0646 0.0175 997. (0.00012) RY ( 3) H 19 s( 11.66%)p 1.80( 20.99%)d 5.20( 60.65%) f 0.58( 6.71%) -0.0001 -0.0608 0.3330 0.0446 0.0764 -0.2154 -0.1155 -0.2360 0.1737 0.1690 0.0980 -0.1147 -0.0841 0.4565 -0.0063 -0.2835 0.0062 -0.1353 0.0233 -0.5442 0.0441 0.0246 -0.0035 -0.0753 -0.0559 0.0358 0.0043 0.0860 0.2226 0.0013 998. (0.00005) RY ( 4) H 19 s( 43.91%)p 1.11( 48.52%)d 0.17( 7.29%) f 0.01( 0.28%) 999. (0.00003) RY ( 5) H 19 s( 33.34%)p 1.37( 45.78%)d 0.55( 18.33%) f 0.08( 2.54%) 1000. (0.00001) RY ( 6) H 19 s( 0.51%)p99.99( 66.66%)d60.48( 30.74%) f 4.11( 2.09%) 1001. (0.00001) RY ( 7) H 19 s( 7.34%)p10.47( 76.84%)d 1.98( 14.54%) f 0.17( 1.28%) 1002. (0.00000) RY ( 8) H 19 s( 11.80%)p 4.44( 52.36%)d 2.36( 27.85%) f 0.68( 7.99%) 1003. (0.00000) RY ( 9) H 19 s( 1.28%)p14.45( 18.52%)d24.93( 31.97%) f37.61( 48.23%) 1004. (0.00000) RY (10) H 19 s( 0.02%)p99.99( 2.95%)d99.99( 30.73%) f99.99( 66.29%) 1005. (0.00000) RY (11) H 19 s( 2.23%)p13.14( 29.30%)d12.44( 27.72%) f18.28( 40.75%) 1006. (0.00000) RY (12) H 19 s( 1.11%)p22.31( 24.83%)d 7.51( 8.35%) f59.04( 65.71%) 1007. (0.00000) RY (13) H 19 s( 0.60%)p99.99( 61.65%)d39.81( 23.74%) f23.51( 14.02%) 1008. (0.00000) RY (14) H 19 s( 3.58%)p 5.62( 20.13%)d 7.97( 28.56%) f13.32( 47.72%) 1009. (0.00000) RY (15) H 19 s( 17.09%)p 1.30( 22.15%)d 1.40( 23.85%) f 2.16( 36.91%) 1010. (0.00000) RY (16) H 19 s( 9.62%)p 4.81( 46.25%)d 3.76( 36.12%) f 0.83( 8.01%) 1011. (0.00000) RY (17) H 19 s( 44.53%)p 0.70( 31.25%)d 0.15( 6.80%) f 0.39( 17.42%) 1012. (0.00000) RY (18) H 19 s( 6.77%)p 3.74( 25.34%)d 7.08( 47.95%) f 2.94( 19.93%) 1013. (0.00000) RY (19) H 19 s( 1.20%)p58.62( 70.10%)d18.90( 22.60%) f 5.10( 6.10%) 1014. (0.00000) RY (20) H 19 s( 2.77%)p15.94( 44.17%)d16.42( 45.52%) f 2.72( 7.54%) 1015. (0.00000) RY (21) H 19 s( 1.07%)p48.27( 51.83%)d36.94( 39.66%) f 6.93( 7.44%) 1016. (0.00000) RY (22) H 19 s( 4.81%)p 5.71( 27.48%)d10.61( 51.08%) f 3.46( 16.63%) 1017. (0.00000) RY (23) H 19 s( 6.03%)p 7.02( 42.33%)d 6.17( 37.24%) f 2.39( 14.41%) 1018. (0.00000) RY (24) H 19 s( 0.03%)p75.72( 2.31%)d99.99( 55.58%) f99.99( 42.09%) 1019. (0.00000) RY (25) H 19 s( 0.02%)p99.99( 6.57%)d99.99( 90.65%) f99.99( 2.75%) 1020. (0.00000) RY (26) H 19 s( 0.05%)p34.57( 1.76%)d99.99( 24.26%) f99.99( 73.92%) 1021. (0.00000) RY (27) H 19 s( 0.10%)p33.00( 3.42%)d99.99( 86.18%) f99.57( 10.31%) 1022. (0.00000) RY (28) H 19 s( 0.03%)p84.27( 2.85%)d99.99( 49.81%) f99.99( 47.31%) 1023. (0.00000) RY (29) H 19 s( 0.06%)p26.68( 1.65%)d99.99( 16.08%) f99.99( 82.21%) 1024. (0.00109) RY ( 1) C 20 s( 7.52%)p10.53( 79.21%)d 1.55( 11.64%) f 0.19( 1.43%)g 0.03( 0.19%) 0.0000 0.0037 0.2728 0.0262 0.0108 0.0003 -0.0008 -0.0065 -0.7904 0.1734 0.0286 -0.0036 -0.0880 0.0382 0.0000 0.0281 -0.1871 0.2951 -0.0669 0.0479 -0.0207 0.0150 0.0383 0.0206 -0.0109 -0.0035 0.0166 -0.0045 0.0890 0.0549 0.0318 -0.2975 -0.0972 -0.0349 0.0012 0.0375 0.0740 -0.0591 0.0223 -0.0103 -0.0165 -0.0048 -0.0274 0.0078 -0.0275 0.0314 -0.0157 0.0164 -0.0021 0.0389 0.0037 -0.0145 0.0034 -0.0041 -0.0090 0.0062 -0.0003 1025. (0.00082) RY ( 2) C 20 s( 3.32%)p24.22( 80.34%)d 3.94( 13.07%) f 0.91( 3.03%)g 0.08( 0.25%) 0.0000 -0.0030 0.1819 0.0063 0.0002 -0.0053 0.0001 0.0087 0.0099 -0.0690 -0.0305 -0.0180 0.8863 0.0659 0.0539 0.0028 0.0109 0.0652 0.0005 -0.2089 -0.1081 -0.0209 0.0404 -0.0168 -0.0124 0.0091 0.2328 0.0071 0.0647 0.1059 0.0071 -0.0304 -0.0462 -0.0059 0.0079 0.0059 -0.0042 -0.0129 0.0901 -0.0325 0.0566 -0.0324 -0.0921 0.0700 -0.0137 0.0332 0.0101 -0.0421 0.0097 0.0080 -0.0223 -0.0125 0.0220 -0.0092 0.0030 0.0293 -0.0156 1026. (0.00062) RY ( 3) C 20 s( 9.67%)p 7.18( 69.42%)d 1.93( 18.69%) f 0.21( 2.01%)g 0.02( 0.20%) 0.0000 -0.0005 0.3087 -0.0210 -0.0314 0.0014 -0.0008 0.0304 0.2048 -0.1575 -0.0582 0.0065 -0.0737 -0.0060 -0.0062 -0.0191 -0.7550 -0.2174 0.0054 -0.0502 0.1508 0.0073 0.2617 0.0027 -0.0403 0.0176 0.0066 -0.0136 -0.1696 0.1585 0.0184 -0.0070 -0.1915 -0.0010 -0.0512 0.0165 0.0182 -0.0488 -0.0381 -0.0065 0.0662 -0.0157 0.0351 -0.0213 -0.0605 0.0133 -0.0506 0.0169 0.0080 0.0042 0.0100 -0.0248 -0.0058 0.0237 0.0163 -0.0189 0.0001 1027. (0.00040) RY ( 4) C 20 s( 41.41%)p 1.02( 42.15%)d 0.35( 14.64%) f 0.04( 1.68%)g 0.00( 0.12%) 0.0000 -0.0038 0.6429 0.0235 0.0140 -0.0063 -0.0011 -0.0049 0.3206 -0.1258 -0.0431 0.0100 -0.1173 -0.1131 -0.0467 0.0077 0.4293 0.2947 -0.0304 0.0437 0.1792 0.0055 0.0171 0.1160 -0.0139 -0.0307 -0.0668 -0.0132 -0.1049 0.1204 -0.0045 -0.2365 -0.1065 0.0000 0.0150 0.0236 0.0723 -0.0521 -0.0217 0.0084 -0.0013 0.0082 0.0642 -0.0354 0.0191 -0.0060 0.0291 0.0287 0.0069 0.0194 0.0151 -0.0071 -0.0120 -0.0057 -0.0110 -0.0123 0.0089 1028. (0.00014) RY ( 5) C 20 s( 8.90%)p 6.94( 61.71%)d 2.33( 20.76%) f 0.70( 6.22%)g 0.27( 2.41%) 0.0000 0.0075 0.2913 0.0126 -0.0624 0.0056 0.0018 -0.0061 -0.3617 -0.2082 -0.0630 -0.0041 -0.1048 -0.0311 -0.0105 0.0046 0.3292 -0.5643 -0.0029 -0.2040 -0.0005 -0.0093 0.0727 -0.1858 -0.0472 -0.0717 0.1497 -0.0273 -0.2234 -0.0794 0.0647 0.1755 0.0127 0.0648 -0.0298 -0.0348 -0.1826 0.0803 0.0133 -0.0063 0.0983 -0.0221 -0.0045 0.0142 -0.0637 -0.0181 -0.0666 -0.0291 0.0410 -0.0599 -0.0081 -0.0304 -0.0142 0.0891 0.0439 -0.0545 -0.0696 1029. (0.00011) RY ( 6) C 20 s( 1.04%)p26.25( 27.34%)d65.37( 68.08%) f 2.45( 2.55%)g 0.95( 0.99%) 0.0000 0.0042 0.0964 -0.0311 0.0013 -0.0098 0.0054 -0.0110 -0.0200 -0.5016 0.0045 -0.0104 0.0141 -0.1209 0.0430 -0.0079 -0.0354 0.0391 0.0405 0.1543 -0.0872 -0.0052 0.2834 -0.1380 0.0337 0.2423 -0.1150 -0.0004 0.5066 -0.4572 0.0368 -0.0589 0.0761 -0.0269 -0.0235 -0.0132 -0.1077 -0.0109 -0.0560 -0.0089 -0.0303 0.0148 0.0341 -0.0065 0.0504 -0.0180 0.0670 -0.0123 -0.0314 0.0366 -0.0067 -0.0553 0.0159 -0.0260 -0.0192 -0.0035 0.0564 1030. (0.00007) RY ( 7) C 20 s( 2.79%)p 7.62( 21.22%)d22.25( 61.98%) f 4.61( 12.83%)g 0.43( 1.19%) 1031. (0.00007) RY ( 8) C 20 s( 4.88%)p 8.46( 41.27%)d 9.48( 46.24%) f 1.29( 6.31%)g 0.27( 1.29%) 1032. (0.00005) RY ( 9) C 20 s( 1.66%)p 2.59( 4.31%)d43.10( 71.65%) f12.94( 21.51%)g 0.52( 0.87%) 1033. (0.00003) RY (10) C 20 s( 2.71%)p 2.63( 7.14%)d16.14( 43.79%) f16.48( 44.73%)g 0.60( 1.63%) 1034. (0.00002) RY (11) C 20 s( 1.44%)p13.80( 19.92%)d21.91( 31.61%) f29.57( 42.66%)g 3.03( 4.36%) 1035. (0.00001) RY (12) C 20 s( 0.68%)p58.98( 40.15%)d75.27( 51.24%) f 9.88( 6.73%)g 1.77( 1.20%) 1036. (0.00001) RY (13) C 20 s( 0.56%)p87.81( 48.78%)d47.89( 26.61%) f40.51( 22.50%)g 2.79( 1.55%) 1037. (0.00001) RY (14) C 20 s( 27.50%)p 0.66( 18.02%)d 1.47( 40.37%) f 0.41( 11.19%)g 0.11( 2.92%) 1038. (0.00001) RY (15) C 20 s( 2.62%)p 4.76( 12.48%)d26.41( 69.23%) f 5.02( 13.17%)g 0.95( 2.49%) 1039. (0.00000) RY (16) C 20 s( 1.94%)p 3.97( 7.69%)d27.52( 53.32%) f17.05( 33.03%)g 2.08( 4.02%) 1040. (0.00000) RY (17) C 20 s( 39.16%)p 0.14( 5.36%)d 0.59( 23.27%) f 0.75( 29.33%)g 0.07( 2.88%) 1041. (0.00000) RY (18) C 20 s( 29.19%)p 0.04( 1.08%)d 0.52( 15.10%) f 0.73( 21.40%)g 1.14( 33.24%) 1042. (0.00000) RY (19) C 20 s( 4.36%)p 4.27( 18.65%)d 2.45( 10.70%) f 3.88( 16.92%)g11.32( 49.37%) 1043. (0.00000) RY (20) C 20 s( 2.77%)p 3.16( 8.75%)d10.63( 29.41%) f13.11( 36.26%)g 8.25( 22.82%) 1044. (0.00000) RY (21) C 20 s( 8.22%)p 0.84( 6.89%)d 3.07( 25.26%) f 3.29( 27.07%)g 3.96( 32.56%) 1045. (0.00000) RY (22) C 20 s( 7.16%)p 1.17( 8.38%)d 3.04( 21.75%) f 4.43( 31.72%)g 4.33( 31.00%) 1046. (0.00000) RY (23) C 20 s( 0.59%)p12.50( 7.43%)d64.65( 38.40%) f46.37( 27.54%)g43.82( 26.03%) 1047. (0.00000) RY (24) C 20 s( 4.53%)p 2.67( 12.11%)d 6.94( 31.40%) f 5.96( 26.99%)g 5.52( 24.98%) 1048. (0.00000) RY (25) C 20 s( 6.48%)p 1.43( 9.25%)d 4.80( 31.13%) f 2.75( 17.79%)g 5.46( 35.35%) 1049. (0.00000) RY (26) C 20 s( 19.98%)p 1.09( 21.70%)d 1.43( 28.55%) f 0.44( 8.84%)g 1.05( 20.93%) 1050. (0.00000) RY (27) C 20 s( 30.04%)p 0.14( 4.14%)d 1.28( 38.59%) f 0.51( 15.34%)g 0.40( 11.89%) 1051. (0.00000) RY (28) C 20 s( 1.79%)p13.71( 24.50%)d16.66( 29.77%) f14.49( 25.90%)g10.10( 18.04%) 1052. (0.00000) RY (29) C 20 s( 5.02%)p 3.34( 16.74%)d 4.65( 23.34%) f 7.96( 39.93%)g 2.99( 14.98%) 1053. (0.00000) RY (30) C 20 s( 3.88%)p 0.21( 0.80%)d 8.02( 31.12%) f11.55( 44.82%)g 5.00( 19.39%) 1054. (0.00000) RY (31) C 20 s( 11.17%)p 0.43( 4.81%)d 3.56( 39.75%) f 2.16( 24.13%)g 1.80( 20.15%) 1055. (0.00000) RY (32) C 20 s( 2.10%)p 4.42( 9.30%)d11.21( 23.57%) f20.89( 43.91%)g10.05( 21.12%) 1056. (0.00000) RY (33) C 20 s( 9.99%)p 1.12( 11.23%)d 4.02( 40.20%) f 2.56( 25.56%)g 1.31( 13.03%) 1057. (0.00000) RY (34) C 20 s( 5.26%)p 2.10( 11.04%)d 5.35( 28.12%) f 6.08( 31.99%)g 4.49( 23.60%) 1058. (0.00000) RY (35) C 20 s( 8.72%)p 1.42( 12.41%)d 1.54( 13.44%) f 6.91( 60.28%)g 0.59( 5.15%) 1059. (0.00000) RY (36) C 20 s( 5.59%)p 3.68( 20.56%)d 7.58( 42.39%) f 5.23( 29.28%)g 0.39( 2.18%) 1060. (0.00000) RY (37) C 20 s( 17.37%)p 0.28( 4.86%)d 1.77( 30.77%) f 2.20( 38.28%)g 0.50( 8.73%) 1061. (0.00000) RY (38) C 20 s( 7.18%)p 1.61( 11.56%)d 3.66( 26.28%) f 5.56( 39.91%)g 2.10( 15.08%) 1062. (0.00000) RY (39) C 20 s( 64.40%)p 0.01( 0.69%)d 0.03( 1.97%) f 0.47( 30.46%)g 0.04( 2.48%) 1063. (0.00000) RY (40) C 20 s( 3.10%)p 1.73( 5.36%)d 4.16( 12.87%) f14.06( 43.53%)g11.35( 35.15%) 1064. (0.00000) RY (41) C 20 s( 10.58%)p 0.10( 1.03%)d 2.25( 23.83%) f 4.29( 45.34%)g 1.82( 19.22%) 1065. (0.00000) RY (42) C 20 s( 10.16%)p 0.40( 4.09%)d 0.71( 7.19%) f 3.26( 33.16%)g 4.47( 45.39%) 1066. (0.00000) RY (43) C 20 s( 1.31%)p 4.16( 5.44%)d 5.71( 7.48%) f49.67( 65.03%)g15.84( 20.74%) 1067. (0.00000) RY (44) C 20 s( 13.71%)p 0.03( 0.47%)d 0.75( 10.29%) f 4.06( 55.61%)g 1.45( 19.92%) 1068. (0.00000) RY (45) C 20 s( 5.81%)p 0.82( 4.76%)d 3.69( 21.42%) f 8.01( 46.54%)g 3.70( 21.47%) 1069. (0.00000) RY (46) C 20 s( 11.34%)p 0.05( 0.56%)d 1.40( 15.82%) f 5.25( 59.58%)g 1.12( 12.69%) 1070. (0.00000) RY (47) C 20 s( 1.66%)p 0.41( 0.68%)d17.33( 28.70%) f16.50( 27.33%)g25.14( 41.63%) 1071. (0.00000) RY (48) C 20 s( 1.08%)p 1.32( 1.42%)d32.20( 34.66%) f27.39( 29.48%)g31.00( 33.36%) 1072. (0.00000) RY (49) C 20 s( 7.02%)p 1.44( 10.08%)d 1.91( 13.39%) f 4.43( 31.13%)g 5.46( 38.37%) 1073. (0.00000) RY (50) C 20 s( 5.55%)p 2.39( 13.30%)d 4.87( 27.06%) f 1.44( 8.02%)g 8.29( 46.06%) 1074. (0.00000) RY (51) C 20 s( 10.70%)p 2.71( 29.02%)d 1.46( 15.65%) f 0.95( 10.21%)g 3.22( 34.43%) 1075. (0.00000) RY (52) C 20 s( 4.53%)p 2.41( 10.92%)d 3.10( 14.03%) f 4.36( 19.72%)g11.22( 50.80%) 1076. (0.00051) RY ( 1) H 21 s( 89.98%)p 0.11( 9.59%)d 0.00( 0.38%) f 0.00( 0.05%) -0.0003 0.9485 -0.0128 -0.0017 -0.2112 -0.0950 -0.0081 -0.1200 -0.0395 -0.0412 -0.1530 -0.0270 -0.0204 -0.0344 0.0083 -0.0012 0.0028 -0.0076 0.0021 -0.0474 -0.0023 -0.0149 -0.0034 0.0017 0.0088 0.0032 -0.0023 0.0026 0.0143 -0.0121 1077. (0.00022) RY ( 2) H 21 s( 6.71%)p 9.38( 62.94%)d 4.26( 28.60%) f 0.26( 1.74%) -0.0055 0.2157 0.1431 0.0080 0.6261 0.0934 -0.0834 -0.2132 0.0346 -0.0018 0.4068 -0.0025 -0.0977 0.2788 -0.0209 0.1225 -0.0064 0.3194 -0.0235 0.2864 -0.0251 -0.0859 -0.0133 -0.0395 -0.0177 0.0184 -0.0424 0.0496 -0.0554 0.0889 1078. (0.00014) RY ( 3) H 21 s( 41.51%)p 0.73( 30.50%)d 0.61( 25.47%) f 0.06( 2.52%) -0.0020 0.0005 0.6439 -0.0226 0.2465 -0.0247 -0.0389 -0.0081 0.1565 -0.0347 -0.4519 0.0651 0.0891 0.2739 -0.0054 -0.0168 0.0167 -0.4087 0.0297 -0.0457 -0.0262 -0.0916 -0.0055 0.0898 -0.0276 -0.0321 0.0824 -0.0299 -0.0745 0.0455 1079. (0.00009) RY ( 4) H 21 s( 44.57%)p 0.36( 15.93%)d 0.79( 35.12%) f 0.10( 4.37%) 1080. (0.00007) RY ( 5) H 21 s( 4.61%)p16.33( 75.22%)d 4.13( 19.03%) f 0.25( 1.15%) 1081. (0.00002) RY ( 6) H 21 s( 13.50%)p 5.11( 68.98%)d 0.87( 11.80%) f 0.42( 5.72%) 1082. (0.00002) RY ( 7) H 21 s( 4.77%)p12.34( 58.91%)d 6.81( 32.53%) f 0.79( 3.79%) 1083. (0.00001) RY ( 8) H 21 s( 5.16%)p13.01( 67.15%)d 5.20( 26.84%) f 0.16( 0.85%) 1084. (0.00001) RY ( 9) H 21 s( 2.89%)p10.72( 31.00%)d20.72( 59.91%) f 2.15( 6.20%) 1085. (0.00000) RY (10) H 21 s( 2.74%)p16.63( 45.61%)d17.53( 48.09%) f 1.30( 3.56%) 1086. (0.00000) RY (11) H 21 s( 0.14%)p99.99( 54.82%)d99.99( 17.60%) f99.99( 27.44%) 1087. (0.00000) RY (12) H 21 s( 0.06%)p99.99( 5.73%)d99.99( 38.53%) f99.99( 55.69%) 1088. (0.00000) RY (13) H 21 s( 0.53%)p77.36( 40.64%)d29.84( 15.68%) f82.17( 43.16%) 1089. (0.00000) RY (14) H 21 s( 0.16%)p99.99( 27.51%)d99.99( 22.20%) f99.99( 50.14%) 1090. (0.00000) RY (15) H 21 s( 0.03%)p99.99( 39.42%)d99.99( 17.85%) f99.99( 42.70%) 1091. (0.00000) RY (16) H 21 s( 1.34%)p 9.19( 12.36%)d26.13( 35.12%) f38.08( 51.18%) 1092. (0.00000) RY (17) H 21 s( 10.50%)p 4.61( 48.40%)d 1.34( 14.05%) f 2.58( 27.06%) 1093. (0.00000) RY (18) H 21 s( 0.99%)p50.95( 50.36%)d32.34( 31.96%) f16.89( 16.69%) 1094. (0.00000) RY (19) H 21 s( 25.33%)p 0.83( 21.04%)d 1.87( 47.31%) f 0.25( 6.33%) 1095. (0.00000) RY (20) H 21 s( 14.50%)p 3.14( 45.48%)d 2.48( 35.97%) f 0.28( 4.04%) 1096. (0.00000) RY (21) H 21 s( 3.12%)p 6.70( 20.89%)d20.23( 63.04%) f 4.16( 12.96%) 1097. (0.00000) RY (22) H 21 s( 26.66%)p 1.58( 42.26%)d 0.99( 26.46%) f 0.17( 4.63%) 1098. (0.00000) RY (23) H 21 s( 0.02%)p67.94( 1.12%)d99.99( 68.07%) f99.99( 30.80%) 1099. (0.00000) RY (24) H 21 s( 0.00%)p 1.00( 3.76%)d24.27( 91.35%) f 1.30( 4.88%) 1100. (0.00000) RY (25) H 21 s( 0.02%)p99.99( 4.13%)d99.99( 41.55%) f99.99( 54.30%) 1101. (0.00000) RY (26) H 21 s( 0.02%)p99.99( 2.02%)d99.99( 65.46%) f99.99( 32.50%) 1102. (0.00000) RY (27) H 21 s( 0.06%)p71.93( 4.06%)d99.99( 25.93%) f99.99( 69.96%) 1103. (0.00000) RY (28) H 21 s( 0.07%)p78.07( 5.55%)d99.99( 35.68%) f99.99( 58.70%) 1104. (0.00000) RY (29) H 21 s( 0.09%)p52.00( 4.60%)d99.99( 18.44%) f99.99( 76.88%) 1105. (0.00110) RY ( 1) H 22 s( 92.40%)p 0.08( 7.51%)d 0.00( 0.07%) f 0.00( 0.03%) -0.0008 0.9612 -0.0078 0.0023 -0.2483 -0.1009 -0.0352 -0.0068 -0.0277 0.0112 -0.0125 0.0266 -0.0153 0.0043 -0.0011 0.0064 -0.0017 -0.0234 0.0006 -0.0048 -0.0018 0.0037 -0.0043 -0.0039 0.0114 -0.0018 -0.0010 -0.0045 -0.0020 0.0094 1106. (0.00027) RY ( 2) H 22 s( 1.29%)p60.86( 78.38%)d14.82( 19.09%) f 0.96( 1.24%) -0.0018 0.1092 -0.0095 -0.0293 0.3645 0.0811 -0.0313 0.6794 0.1083 -0.0526 0.4022 0.0550 -0.0513 0.2017 -0.0154 0.2185 -0.0140 -0.1064 -0.0039 0.2996 -0.0217 0.0107 -0.0194 -0.0311 0.0155 -0.0276 0.0445 -0.0247 0.0865 -0.0186 1107. (0.00022) RY ( 3) H 22 s( 66.87%)p 0.32( 21.42%)d 0.16( 10.73%) f 0.01( 0.97%) -0.0006 0.0689 0.8148 -0.0104 0.2410 0.0188 -0.0430 0.0875 -0.1081 0.0162 -0.3617 0.0565 0.0167 -0.1125 -0.0086 -0.0224 0.0214 0.1954 -0.0120 0.1782 -0.0121 -0.1530 -0.0022 0.0298 -0.0422 0.0339 0.0228 0.0432 0.0438 -0.0402 1108. (0.00011) RY ( 4) H 22 s( 28.85%)p 1.25( 36.05%)d 1.08( 31.02%) f 0.14( 4.08%) 0.0048 -0.0483 0.5341 0.0295 -0.1880 0.0361 0.0452 -0.2548 -0.0164 -0.0359 0.4779 -0.1340 -0.0950 0.1593 -0.0015 0.2737 -0.0278 -0.3435 0.0133 -0.2346 0.0139 0.1876 -0.0234 -0.0641 0.1024 -0.0664 -0.0192 -0.1035 -0.0543 0.0879 1109. (0.00005) RY ( 5) H 22 s( 2.18%)p23.61( 51.39%)d19.90( 43.31%) f 1.43( 3.12%) 1110. (0.00004) RY ( 6) H 22 s( 4.73%)p13.73( 64.97%)d 6.15( 29.08%) f 0.26( 1.21%) 1111. (0.00002) RY ( 7) H 22 s( 3.22%)p23.40( 75.36%)d 4.54( 14.61%) f 2.11( 6.80%) 1112. (0.00001) RY ( 8) H 22 s( 5.58%)p 9.49( 53.03%)d 6.87( 38.36%) f 0.54( 3.03%) 1113. (0.00001) RY ( 9) H 22 s( 9.28%)p 2.92( 27.11%)d 6.62( 61.42%) f 0.24( 2.19%) 1114. (0.00000) RY (10) H 22 s( 0.90%)p67.73( 60.74%)d41.17( 36.92%) f 1.60( 1.44%) 1115. (0.00000) RY (11) H 22 s( 10.54%)p 4.73( 49.87%)d 3.46( 36.50%) f 0.29( 3.09%) 1116. (0.00000) RY (12) H 22 s( 0.03%)p99.99( 33.96%)d99.99( 22.36%) f99.99( 43.66%) 1117. (0.00000) RY (13) H 22 s( 0.03%)p99.99( 7.87%)d99.99( 19.22%) f99.99( 72.89%) 1118. (0.00000) RY (14) H 22 s( 1.26%)p35.34( 44.56%)d 6.64( 8.37%) f36.32( 45.81%) 1119. (0.00000) RY (15) H 22 s( 1.13%)p63.65( 72.06%)d14.93( 16.90%) f 8.76( 9.92%) 1120. (0.00000) RY (16) H 22 s( 2.76%)p11.94( 32.97%)d 7.50( 20.72%) f15.76( 43.55%) 1121. (0.00000) RY (17) H 22 s( 3.96%)p 6.91( 27.39%)d 3.30( 13.08%) f14.03( 55.57%) 1122. (0.00000) RY (18) H 22 s( 0.12%)p99.99( 25.32%)d99.99( 68.81%) f49.87( 5.75%) 1123. (0.00000) RY (19) H 22 s( 1.68%)p22.60( 37.86%)d32.93( 55.18%) f 3.16( 5.29%) 1124. (0.00000) RY (20) H 22 s( 61.50%)p 0.21( 13.20%)d 0.34( 20.65%) f 0.08( 4.65%) 1125. (0.00000) RY (21) H 22 s( 1.40%)p31.59( 44.12%)d35.19( 49.16%) f 3.81( 5.32%) 1126. (0.00000) RY (22) H 22 s( 0.02%)p50.35( 0.88%)d99.99( 84.91%) f99.99( 14.19%) 1127. (0.00000) RY (23) H 22 s( 0.06%)p14.21( 0.79%)d99.99( 77.49%) f99.99( 21.66%) 1128. (0.00000) RY (24) H 22 s( 0.06%)p42.74( 2.60%)d99.99( 44.78%) f99.99( 52.56%) 1129. (0.00000) RY (25) H 22 s( 0.01%)p 1.00( 2.02%)d13.53( 27.29%) f35.04( 70.69%) 1130. (0.00000) RY (26) H 22 s( 0.03%)p99.99( 5.23%)d99.99( 37.17%) f99.99( 57.57%) 1131. (0.00000) RY (27) H 22 s( 0.01%)p 1.00( 0.41%)d66.10( 27.39%) f99.99( 72.19%) 1132. (0.00000) RY (28) H 22 s( 0.08%)p89.08( 7.22%)d99.99( 69.55%) f99.99( 23.15%) 1133. (0.00000) RY (29) H 22 s( 0.11%)p99.99( 15.64%)d99.99( 15.86%) f99.99( 68.39%) 1134. (0.00052) RY ( 1) H 23 s( 89.17%)p 0.11( 10.03%)d 0.01( 0.65%) f 0.00( 0.15%) -0.0022 0.9443 0.0020 0.0021 0.0181 -0.1586 0.0421 0.0167 -0.0389 0.0205 0.2432 0.0913 0.0585 0.0189 0.0024 -0.0175 0.0152 0.0186 0.0111 0.0239 -0.0009 0.0612 0.0277 -0.0152 -0.0233 -0.0217 -0.0008 -0.0106 0.0087 0.0063 1135. (0.00015) RY ( 2) H 23 s( 0.52%)p83.77( 43.97%)d99.59( 52.27%) f 6.15( 3.23%) -0.0002 -0.0032 0.0724 0.0015 0.2255 -0.0061 -0.1057 -0.5489 -0.0111 0.2730 0.0088 -0.0362 -0.0169 -0.0147 -0.0176 -0.2720 0.0194 0.6435 -0.0404 -0.1443 0.0177 -0.1050 0.0037 0.0248 0.0780 -0.1364 0.0760 -0.0319 0.0136 0.0044 1136. (0.00012) RY ( 3) H 23 s( 16.89%)p 1.31( 22.13%)d 3.25( 54.88%) f 0.36( 6.10%) 0.0001 -0.0509 0.4068 0.0279 0.1962 -0.3183 -0.1640 0.1158 -0.1009 -0.0798 -0.1450 0.0162 0.0579 -0.2032 0.0072 -0.4267 0.0473 -0.1623 0.0180 -0.1956 -0.0053 0.5080 -0.0109 -0.1787 0.1286 0.0213 0.0560 0.0860 0.0074 0.0390 1137. (0.00005) RY ( 4) H 23 s( 61.96%)p 0.39( 24.04%)d 0.21( 13.29%) f 0.01( 0.71%) 1138. (0.00004) RY ( 5) H 23 s( 14.94%)p 5.13( 76.59%)d 0.45( 6.72%) f 0.12( 1.75%) 1139. (0.00001) RY ( 6) H 23 s( 1.42%)p46.24( 65.62%)d21.79( 30.93%) f 1.44( 2.04%) 1140. (0.00001) RY ( 7) H 23 s( 11.28%)p 5.11( 57.60%)d 2.64( 29.77%) f 0.12( 1.35%) 1141. (0.00000) RY ( 8) H 23 s( 9.81%)p 5.58( 54.76%)d 2.85( 27.94%) f 0.76( 7.49%) 1142. (0.00000) RY ( 9) H 23 s( 1.45%)p15.46( 22.43%)d23.27( 33.75%) f29.21( 42.37%) 1143. (0.00000) RY (10) H 23 s( 0.26%)p26.59( 7.02%)d99.99( 27.46%) f99.99( 65.26%) 1144. (0.00000) RY (11) H 23 s( 0.18%)p99.99( 37.88%)d99.99( 34.47%) f99.99( 27.48%) 1145. (0.00000) RY (12) H 23 s( 0.84%)p43.75( 36.78%)d15.95( 13.41%) f58.26( 48.98%) 1146. (0.00000) RY (13) H 23 s( 1.86%)p21.91( 40.65%)d15.45( 28.67%) f15.54( 28.82%) 1147. (0.00000) RY (14) H 23 s( 1.69%)p15.13( 25.53%)d10.96( 18.49%) f32.16( 54.28%) 1148. (0.00000) RY (15) H 23 s( 9.60%)p 4.69( 45.04%)d 2.92( 28.06%) f 1.80( 17.29%) 1149. (0.00000) RY (16) H 23 s( 9.78%)p 1.19( 11.66%)d 3.07( 30.04%) f 4.96( 48.52%) 1150. (0.00000) RY (17) H 23 s( 27.46%)p 1.85( 50.83%)d 0.49( 13.47%) f 0.30( 8.24%) 1151. (0.00000) RY (18) H 23 s( 12.60%)p 2.89( 36.37%)d 2.37( 29.83%) f 1.68( 21.20%) 1152. (0.00000) RY (19) H 23 s( 0.17%)p99.99( 19.99%)d99.99( 49.17%) f99.99( 30.68%) 1153. (0.00000) RY (20) H 23 s( 3.18%)p23.41( 74.35%)d 6.10( 19.38%) f 0.97( 3.10%) 1154. (0.00000) RY (21) H 23 s( 11.59%)p 2.03( 23.56%)d 4.87( 56.46%) f 0.72( 8.38%) 1155. (0.00000) RY (22) H 23 s( 12.45%)p 2.05( 25.52%)d 4.37( 54.42%) f 0.61( 7.61%) 1156. (0.00000) RY (23) H 23 s( 0.75%)p83.06( 62.50%)d37.40( 28.14%) f11.45( 8.61%) 1157. (0.00000) RY (24) H 23 s( 0.01%)p 1.00( 2.38%)d24.50( 58.23%) f16.57( 39.39%) 1158. (0.00000) RY (25) H 23 s( 0.02%)p99.99( 3.43%)d99.99( 83.07%) f99.99( 13.48%) 1159. (0.00000) RY (26) H 23 s( 0.02%)p99.99( 3.93%)d99.99( 42.44%) f99.99( 53.61%) 1160. (0.00000) RY (27) H 23 s( 0.05%)p30.53( 1.59%)d99.99( 29.05%) f99.99( 69.31%) 1161. (0.00000) RY (28) H 23 s( 0.03%)p60.23( 1.82%)d99.99( 36.59%) f99.99( 61.55%) 1162. (0.00000) RY (29) H 23 s( 0.10%)p99.99( 11.94%)d99.99( 68.94%) f99.99( 19.02%) 1163. (0.00202) RY ( 1) C 24 s( 29.78%)p 2.06( 61.23%)d 0.27( 7.92%) f 0.03( 1.03%)g 0.00( 0.04%) 0.0000 0.0006 0.5457 0.0023 0.0025 0.0022 -0.0006 -0.0021 0.7248 0.0225 -0.0108 -0.0053 0.1913 0.0568 0.0064 -0.0242 0.2075 -0.0419 0.0318 0.0554 0.0901 -0.0093 -0.0579 0.1202 -0.0112 -0.0451 0.1331 -0.0006 -0.0615 0.0191 -0.0065 0.0496 -0.1534 0.0039 -0.0514 0.0003 -0.0620 0.0150 -0.0518 0.0059 0.0056 -0.0081 -0.0192 0.0067 -0.0045 0.0151 -0.0007 0.0117 -0.0092 0.0037 -0.0011 -0.0002 0.0084 -0.0041 -0.0021 -0.0129 0.0067 1164. (0.00138) RY ( 2) C 24 s( 32.03%)p 1.53( 48.90%)d 0.52( 16.78%) f 0.07( 2.13%)g 0.00( 0.16%) 0.0000 -0.0044 0.5658 -0.0054 -0.0077 -0.0052 0.0003 0.0135 -0.3414 0.1895 -0.0303 0.0192 -0.5680 0.0918 -0.0113 -0.0050 0.0483 0.0317 0.0241 0.0963 -0.2252 -0.0213 0.1175 0.1022 -0.0135 -0.0012 0.1311 0.0148 -0.2038 -0.1114 -0.0120 -0.0536 -0.0925 0.0011 0.0285 -0.0027 0.0060 0.0032 -0.0117 0.0035 0.0244 -0.0348 0.0707 -0.0338 0.0018 0.0322 0.1040 -0.0210 0.0072 -0.0100 -0.0106 0.0017 -0.0018 0.0329 0.0009 -0.0060 0.0144 1165. (0.00105) RY ( 3) C 24 s( 6.82%)p 9.25( 63.10%)d 3.68( 25.09%) f 0.71( 4.83%)g 0.02( 0.16%) 0.0000 0.0009 0.2606 -0.0177 0.0035 -0.0046 -0.0001 0.0132 0.1083 0.1365 -0.0051 -0.0013 0.0892 0.0796 0.0069 0.0083 -0.7648 0.0193 -0.0283 -0.0294 0.2430 0.0011 0.1209 -0.2356 0.0105 0.0348 -0.0906 -0.0008 -0.0626 -0.0181 -0.0021 -0.2002 0.2584 0.0113 0.0207 0.0103 0.0834 -0.0464 0.0576 0.0063 0.0864 -0.0330 0.0064 -0.0049 -0.0343 0.0157 0.1530 -0.0424 0.0229 -0.0184 0.0127 -0.0051 -0.0108 0.0020 -0.0187 0.0075 -0.0009 1166. (0.00060) RY ( 4) C 24 s( 6.61%)p10.68( 70.59%)d 3.02( 19.97%) f 0.39( 2.56%)g 0.04( 0.27%) 0.0000 -0.0014 0.2563 -0.0155 0.0088 -0.0080 -0.0002 -0.0105 -0.4802 -0.0409 0.0039 0.0203 0.6621 0.1740 -0.0150 0.0003 0.0545 -0.0361 0.0037 -0.0193 0.0524 -0.0252 -0.0690 -0.0012 -0.0259 0.0484 0.3572 0.0104 0.0229 -0.2367 0.0020 -0.0273 -0.0561 -0.0038 -0.0053 0.0065 0.0025 -0.0348 -0.1220 0.0566 0.0092 0.0085 0.0608 -0.0211 -0.0263 0.0100 -0.0329 0.0014 -0.0087 -0.0143 0.0231 -0.0395 0.0020 -0.0031 0.0177 0.0005 -0.0049 1167. (0.00034) RY ( 5) C 24 s( 10.58%)p 2.99( 31.59%)d 4.44( 46.92%) f 0.80( 8.51%)g 0.23( 2.41%) 0.0000 0.0013 0.3210 -0.0207 -0.0452 0.0165 -0.0002 -0.0230 -0.0659 -0.5207 0.0402 0.0093 -0.0202 -0.1532 -0.0551 0.0081 0.1014 -0.0159 -0.0274 -0.3632 -0.0706 -0.0179 0.2700 -0.2129 -0.0459 -0.2900 -0.1517 0.0313 0.1724 0.0127 0.0371 0.1654 0.2115 -0.0118 0.1087 0.0007 0.0472 0.0338 0.1070 -0.0429 0.0558 0.0158 0.0591 0.0213 -0.1343 0.0229 -0.1749 -0.0113 0.0566 -0.0273 0.0197 0.0323 0.0629 -0.0830 -0.0753 0.0435 0.0165 1168. (0.00032) RY ( 6) C 24 s( 2.42%)p 5.00( 12.10%)d25.47( 61.58%) f 9.38( 22.68%)g 0.51( 1.22%) 0.0000 -0.0013 0.1538 -0.0217 0.0065 -0.0008 0.0011 0.0115 -0.0948 -0.1829 -0.0308 0.0017 0.1691 0.0445 0.0387 -0.0041 -0.2099 -0.0361 -0.0028 0.0977 -0.3288 -0.0106 -0.1376 0.3314 0.0021 -0.0485 -0.1970 -0.0193 0.2571 0.4904 -0.0152 -0.0571 -0.1324 0.0121 0.0478 -0.0126 -0.0203 0.0191 0.0786 -0.0563 0.0311 0.0459 0.2069 -0.0464 0.3308 -0.1203 0.2009 -0.0439 0.0206 0.0308 -0.0186 0.0190 0.0065 0.0315 0.0115 0.0792 -0.0520 1169. (0.00017) RY ( 7) C 24 s( 0.35%)p99.99( 37.50%)d99.99( 37.48%) f67.29( 23.32%)g 3.91( 1.36%) 0.0000 -0.0017 -0.0260 -0.0108 0.0470 -0.0214 -0.0011 -0.0149 -0.0736 0.4536 0.1118 0.0205 0.3161 -0.0141 -0.1478 0.0060 0.1481 -0.0784 -0.0246 -0.0232 -0.1701 0.0438 0.2908 0.0816 0.0465 -0.2385 -0.2773 -0.0424 -0.2990 0.1443 -0.0195 0.0175 0.0586 -0.0027 0.0695 -0.0365 -0.2103 0.0843 0.2305 -0.1390 0.2560 -0.0981 -0.0943 0.0254 -0.0978 0.0909 -0.0036 0.0276 0.0359 -0.0182 -0.0071 0.0754 -0.0097 -0.0127 -0.0149 0.0130 0.0746 1170. (0.00009) RY ( 8) C 24 s( 3.53%)p 5.16( 18.21%)d11.66( 41.16%) f10.22( 36.09%)g 0.28( 1.00%) 1171. (0.00008) RY ( 9) C 24 s( 0.80%)p21.41( 17.12%)d77.83( 62.23%) f23.33( 18.65%)g 1.50( 1.20%) 1172. (0.00006) RY (10) C 24 s( 1.31%)p 5.41( 7.10%)d49.61( 65.16%) f18.42( 24.20%)g 1.69( 2.23%) 1173. (0.00004) RY (11) C 24 s( 0.97%)p22.80( 22.18%)d61.96( 60.29%) f13.60( 13.24%)g 3.41( 3.32%) 1174. (0.00003) RY (12) C 24 s( 0.38%)p33.32( 12.51%)d99.99( 64.15%) f55.42( 20.81%)g 5.74( 2.15%) 1175. (0.00002) RY (13) C 24 s( 1.80%)p19.97( 35.91%)d27.82( 50.03%) f 5.62( 10.10%)g 1.20( 2.16%) 1176. (0.00002) RY (14) C 24 s( 17.66%)p 1.23( 21.64%)d 1.29( 22.87%) f 1.86( 32.87%)g 0.28( 4.96%) 1177. (0.00002) RY (15) C 24 s( 4.08%)p 3.22( 13.13%)d 9.34( 38.06%) f 8.31( 33.89%)g 2.66( 10.84%) 1178. (0.00001) RY (16) C 24 s( 1.47%)p12.12( 17.80%)d32.75( 48.07%) f19.86( 29.15%)g 2.39( 3.51%) 1179. (0.00001) RY (17) C 24 s( 8.11%)p 2.79( 22.63%)d 2.48( 20.14%) f 5.60( 45.45%)g 0.45( 3.68%) 1180. (0.00001) RY (18) C 24 s( 22.56%)p 0.66( 14.96%)d 1.56( 35.18%) f 1.12( 25.16%)g 0.09( 2.14%) 1181. (0.00001) RY (19) C 24 s( 0.46%)p20.33( 9.39%)d63.51( 29.34%) f99.99( 53.36%)g16.13( 7.45%) 1182. (0.00001) RY (20) C 24 s( 40.01%)p 0.28( 11.22%)d 0.63( 25.08%) f 0.44( 17.80%)g 0.15( 5.89%) 1183. (0.00000) RY (21) C 24 s( 4.71%)p 6.92( 32.57%)d 6.78( 31.89%) f 5.67( 26.68%)g 0.88( 4.15%) 1184. (0.00000) RY (22) C 24 s( 16.73%)p 0.48( 8.07%)d 0.79( 13.17%) f 1.52( 25.45%)g 2.19( 36.58%) 1185. (0.00000) RY (23) C 24 s( 13.65%)p 0.63( 8.65%)d 1.65( 22.47%) f 1.60( 21.81%)g 2.45( 33.42%) 1186. (0.00000) RY (24) C 24 s( 5.37%)p 2.61( 14.02%)d 4.47( 24.01%) f 3.87( 20.79%)g 6.67( 35.81%) 1187. (0.00000) RY (25) C 24 s( 10.80%)p 1.31( 14.19%)d 1.42( 15.39%) f 1.85( 19.95%)g 3.67( 39.67%) 1188. (0.00000) RY (26) C 24 s( 3.35%)p 1.79( 5.99%)d 3.11( 10.43%) f 7.23( 24.25%)g16.69( 55.97%) 1189. (0.00000) RY (27) C 24 s( 3.24%)p 1.27( 4.10%)d 8.55( 27.73%) f 7.18( 23.29%)g12.83( 41.63%) 1190. (0.00000) RY (28) C 24 s( 0.34%)p44.68( 15.13%)d74.32( 25.17%) f93.76( 31.75%)g81.53( 27.61%) 1191. (0.00000) RY (29) C 24 s( 9.30%)p 1.65( 15.31%)d 1.98( 18.39%) f 4.59( 42.69%)g 1.54( 14.32%) 1192. (0.00000) RY (30) C 24 s( 1.81%)p 6.99( 12.65%)d25.24( 45.65%) f12.95( 23.42%)g 9.10( 16.47%) 1193. (0.00000) RY (31) C 24 s( 8.47%)p 4.61( 39.04%)d 3.09( 26.23%) f 1.45( 12.26%)g 1.65( 14.00%) 1194. (0.00000) RY (32) C 24 s( 0.92%)p25.50( 23.42%)d33.63( 30.89%) f30.52( 28.03%)g18.23( 16.74%) 1195. (0.00000) RY (33) C 24 s( 19.83%)p 0.45( 8.83%)d 2.14( 42.50%) f 1.20( 23.80%)g 0.25( 5.04%) 1196. (0.00000) RY (34) C 24 s( 10.31%)p 1.07( 10.99%)d 2.85( 29.40%) f 3.92( 40.46%)g 0.86( 8.84%) 1197. (0.00000) RY (35) C 24 s( 2.34%)p 5.83( 13.64%)d22.63( 52.99%) f10.42( 24.40%)g 2.83( 6.62%) 1198. (0.00000) RY (36) C 24 s( 1.46%)p 6.09( 8.87%)d16.99( 24.76%) f33.65( 49.04%)g10.89( 15.88%) 1199. (0.00000) RY (37) C 24 s( 80.79%)p 0.01( 0.52%)d 0.09( 6.94%) f 0.11( 9.06%)g 0.03( 2.69%) 1200. (0.00000) RY (38) C 24 s( 4.95%)p 0.13( 0.66%)d 1.33( 6.60%) f14.55( 72.03%)g 3.18( 15.76%) 1201. (0.00000) RY (39) C 24 s( 7.58%)p 0.40( 3.02%)d 2.91( 22.06%) f 3.96( 30.04%)g 4.92( 37.31%) 1202. (0.00000) RY (40) C 24 s( 4.06%)p 1.14( 4.63%)d 2.32( 9.41%) f 4.57( 18.58%)g15.59( 63.32%) 1203. (0.00000) RY (41) C 24 s( 4.24%)p 0.97( 4.12%)d 4.87( 20.63%) f 7.15( 30.30%)g 9.61( 40.71%) 1204. (0.00000) RY (42) C 24 s( 0.61%)p 4.74( 2.91%)d29.46( 18.12%) f99.99( 69.08%)g15.09( 9.28%) 1205. (0.00000) RY (43) C 24 s( 5.64%)p 1.18( 6.67%)d 2.17( 12.27%) f10.06( 56.77%)g 3.30( 18.64%) 1206. (0.00000) RY (44) C 24 s( 5.95%)p 0.35( 2.08%)d 3.67( 21.82%) f 6.54( 38.93%)g 5.25( 31.22%) 1207. (0.00000) RY (45) C 24 s( 25.51%)p 0.23( 5.99%)d 0.47( 12.09%) f 0.82( 20.81%)g 1.40( 35.60%) 1208. (0.00000) RY (46) C 24 s( 17.25%)p 0.20( 3.52%)d 0.91( 15.66%) f 1.88( 32.52%)g 1.80( 31.05%) 1209. (0.00000) RY (47) C 24 s( 4.83%)p 4.12( 19.92%)d 3.01( 14.55%) f 4.06( 19.63%)g 8.50( 41.07%) 1210. (0.00000) RY (48) C 24 s( 9.78%)p 2.23( 21.81%)d 1.05( 10.25%) f 2.80( 27.37%)g 3.15( 30.79%) 1211. (0.00000) RY (49) C 24 s( 2.65%)p 2.84( 7.52%)d14.80( 39.24%) f11.28( 29.92%)g 7.80( 20.67%) 1212. (0.00000) RY (50) C 24 s( 9.38%)p 1.02( 9.59%)d 1.55( 14.53%) f 1.48( 13.92%)g 5.60( 52.58%) 1213. (0.00000) RY (51) C 24 s( 0.56%)p18.05( 10.17%)d71.98( 40.57%) f58.79( 33.14%)g27.59( 15.55%) 1214. (0.00000) RY (52) C 24 s( 11.93%)p 1.09( 13.02%)d 1.37( 16.37%) f 2.84( 33.89%)g 2.08( 24.79%) 1215. (0.00088) RY ( 1) H 25 s( 84.97%)p 0.17( 14.37%)d 0.01( 0.63%) f 0.00( 0.03%) 0.0001 0.9218 -0.0020 -0.0006 -0.2471 -0.0447 -0.0466 -0.2706 -0.0506 -0.0140 -0.0438 0.0103 -0.0220 0.0177 0.0023 0.0166 0.0069 -0.0607 0.0077 0.0418 0.0018 0.0037 0.0140 -0.0038 0.0076 -0.0109 0.0081 -0.0006 0.0018 0.0003 1216. (0.00026) RY ( 2) H 25 s( 9.87%)p 6.66( 65.70%)d 2.39( 23.55%) f 0.09( 0.89%) 0.0009 0.3137 0.0028 0.0148 0.4127 0.1198 -0.0735 0.6347 0.1471 -0.0589 -0.1948 0.0323 0.0059 0.0002 -0.0210 0.3078 -0.0113 0.3148 -0.0397 -0.0271 -0.0073 -0.1907 0.0479 -0.0340 0.0546 0.0622 0.0140 0.0264 -0.0009 0.0024 1217. (0.00020) RY ( 3) H 25 s( 3.20%)p19.89( 63.65%)d 9.54( 30.54%) f 0.81( 2.61%) -0.0023 0.0291 0.1695 -0.0493 -0.5802 -0.0207 0.0600 0.4930 0.0436 -0.0164 0.1568 0.1496 -0.0605 0.1274 -0.0083 -0.2928 0.0368 0.2676 -0.0318 -0.2022 0.0149 0.2971 -0.0049 0.0827 -0.0689 0.0935 -0.0575 0.0430 -0.0218 0.0107 1218. (0.00007) RY ( 4) H 25 s( 83.98%)p 0.09( 7.58%)d 0.09( 7.74%) f 0.01( 0.70%) 1219. (0.00005) RY ( 5) H 25 s( 0.12%)p99.99( 73.21%)d99.99( 24.74%) f15.81( 1.92%) 1220. (0.00003) RY ( 6) H 25 s( 2.94%)p21.47( 63.18%)d10.41( 30.63%) f 1.10( 3.25%) 1221. (0.00002) RY ( 7) H 25 s( 0.80%)p89.13( 71.15%)d28.85( 23.03%) f 6.30( 5.03%) 1222. (0.00002) RY ( 8) H 25 s( 12.64%)p 3.04( 38.46%)d 3.73( 47.10%) f 0.14( 1.80%) 1223. (0.00001) RY ( 9) H 25 s( 5.36%)p13.77( 73.84%)d 3.43( 18.38%) f 0.45( 2.41%) 1224. (0.00001) RY (10) H 25 s( 16.41%)p 0.93( 15.31%)d 3.75( 61.60%) f 0.41( 6.68%) 1225. (0.00001) RY (11) H 25 s( 1.99%)p13.12( 26.15%)d33.74( 67.25%) f 2.31( 4.61%) 1226. (0.00000) RY (12) H 25 s( 3.32%)p22.08( 73.30%)d 6.19( 20.54%) f 0.86( 2.84%) 1227. (0.00000) RY (13) H 25 s( 55.31%)p 0.15( 8.34%)d 0.56( 31.07%) f 0.10( 5.28%) 1228. (0.00000) RY (14) H 25 s( 0.33%)p99.99( 34.20%)d67.65( 22.30%) f99.99( 43.17%) 1229. (0.00000) RY (15) H 25 s( 0.08%)p62.93( 5.09%)d99.99( 16.78%) f99.99( 78.05%) 1230. (0.00000) RY (16) H 25 s( 1.72%)p11.49( 19.77%)d11.03( 18.98%) f34.60( 59.53%) 1231. (0.00000) RY (17) H 25 s( 2.88%)p18.44( 53.11%)d 6.96( 20.05%) f 8.32( 23.96%) 1232. (0.00000) RY (18) H 25 s( 0.46%)p91.10( 42.09%)d40.45( 18.69%) f83.87( 38.75%) 1233. (0.00000) RY (19) H 25 s( 7.29%)p 3.84( 27.96%)d 7.84( 57.14%) f 1.04( 7.61%) 1234. (0.00000) RY (20) H 25 s( 2.14%)p 4.32( 9.23%)d26.28( 56.21%) f15.16( 32.42%) 1235. (0.00000) RY (21) H 25 s( 0.12%)p19.73( 2.33%)d99.99( 67.84%) f99.99( 29.71%) 1236. (0.00000) RY (22) H 25 s( 0.00%)p 1.00( 4.04%)d10.30( 41.65%) f13.43( 54.31%) 1237. (0.00000) RY (23) H 25 s( 0.15%)p54.98( 8.26%)d99.99( 62.67%) f99.99( 28.92%) 1238. (0.00000) RY (24) H 25 s( 0.01%)p99.99( 5.39%)d99.99( 50.46%) f99.99( 44.14%) 1239. (0.00000) RY (25) H 25 s( 0.09%)p86.23( 7.76%)d99.99( 40.29%) f99.99( 51.86%) 1240. (0.00000) RY (26) H 25 s( 0.91%)p 8.55( 7.80%)d45.22( 41.25%) f54.85( 50.03%) 1241. (0.00000) RY (27) H 25 s( 0.04%)p99.99( 3.70%)d99.99( 50.07%) f99.99( 46.19%) 1242. (0.00000) RY (28) H 25 s( 0.26%)p99.99( 34.49%)d80.44( 21.23%) f99.99( 44.02%) 1243. (0.00000) RY (29) H 25 s( 2.67%)p15.16( 40.47%)d10.34( 27.60%) f10.96( 29.26%) 1244. (0.00050) RY ( 1) H 26 s( 87.02%)p 0.14( 12.16%)d 0.01( 0.69%) f 0.00( 0.12%) -0.0032 0.9328 -0.0130 -0.0002 0.2630 0.0997 0.0550 0.0714 -0.0892 0.0423 -0.0418 -0.1482 -0.0305 0.0441 0.0237 -0.0489 0.0061 0.0221 0.0027 0.0167 0.0165 -0.0262 -0.0154 -0.0017 0.0092 0.0105 -0.0064 -0.0105 0.0143 -0.0261 1245. (0.00016) RY ( 2) H 26 s( 11.06%)p 4.07( 44.97%)d 3.78( 41.82%) f 0.19( 2.15%) -0.0025 0.0424 0.3283 -0.0321 -0.0275 -0.0347 -0.0297 -0.0370 0.0082 0.0133 0.6004 0.1708 -0.2358 0.1364 -0.0034 -0.5268 0.0556 -0.3247 0.0288 0.0931 0.0047 0.0623 0.0098 -0.0848 -0.0041 0.0009 0.0558 0.0989 -0.0367 -0.0025 1246. (0.00013) RY ( 3) H 26 s( 5.84%)p 7.02( 41.03%)d 8.44( 49.34%) f 0.65( 3.78%) -0.0002 0.0641 0.2322 0.0210 -0.2990 -0.1367 0.1324 0.4976 0.0154 -0.1644 -0.0869 -0.0353 0.0328 -0.2743 0.0391 0.1020 -0.0059 -0.1198 -0.0097 0.5968 -0.0494 -0.1817 -0.0084 -0.0051 0.0385 -0.0230 -0.0082 0.0142 -0.1867 -0.0253 1247. (0.00007) RY ( 4) H 26 s( 51.10%)p 0.46( 23.44%)d 0.46( 23.65%) f 0.04( 1.81%) 1248. (0.00004) RY ( 5) H 26 s( 18.80%)p 3.61( 67.94%)d 0.66( 12.33%) f 0.05( 0.93%) 1249. (0.00002) RY ( 6) H 26 s( 1.80%)p33.98( 61.06%)d19.04( 34.22%) f 1.63( 2.92%) 1250. (0.00001) RY ( 7) H 26 s( 6.39%)p 8.37( 53.44%)d 5.71( 36.48%) f 0.58( 3.70%) 1251. (0.00001) RY ( 8) H 26 s( 2.95%)p26.98( 79.68%)d 5.06( 14.95%) f 0.82( 2.42%) 1252. (0.00001) RY ( 9) H 26 s( 17.43%)p 3.01( 52.44%)d 1.37( 23.94%) f 0.35( 6.18%) 1253. (0.00000) RY (10) H 26 s( 0.75%)p62.23( 46.87%)d60.17( 45.33%) f 9.35( 7.05%) 1254. (0.00000) RY (11) H 26 s( 1.26%)p40.48( 51.14%)d11.21( 14.16%) f26.47( 33.44%) 1255. (0.00000) RY (12) H 26 s( 2.03%)p 5.63( 11.41%)d 8.21( 16.62%) f34.53( 69.94%) 1256. (0.00000) RY (13) H 26 s( 0.06%)p99.99( 18.29%)d99.99( 11.12%) f99.99( 70.53%) 1257. (0.00000) RY (14) H 26 s( 3.47%)p 6.36( 22.08%)d11.82( 41.04%) f 9.63( 33.41%) 1258. (0.00000) RY (15) H 26 s( 0.26%)p99.99( 30.50%)d78.63( 20.52%) f99.99( 48.72%) 1259. (0.00000) RY (16) H 26 s( 10.56%)p 3.64( 38.41%)d 2.02( 21.39%) f 2.81( 29.64%) 1260. (0.00000) RY (17) H 26 s( 12.30%)p 3.91( 48.10%)d 1.92( 23.64%) f 1.30( 15.96%) 1261. (0.00000) RY (18) H 26 s( 10.96%)p 2.54( 27.81%)d 3.45( 37.85%) f 2.13( 23.38%) 1262. (0.00000) RY (19) H 26 s( 1.76%)p21.40( 37.75%)d29.10( 51.35%) f 5.18( 9.14%) 1263. (0.00000) RY (20) H 26 s( 44.68%)p 0.54( 23.91%)d 0.42( 18.73%) f 0.28( 12.69%) 1264. (0.00000) RY (21) H 26 s( 7.31%)p 4.28( 31.32%)d 3.57( 26.10%) f 4.82( 35.26%) 1265. (0.00000) RY (22) H 26 s( 1.65%)p21.17( 34.91%)d33.31( 54.93%) f 5.16( 8.51%) 1266. (0.00000) RY (23) H 26 s( 0.03%)p99.99( 3.89%)d99.99( 71.37%) f99.99( 24.71%) 1267. (0.00000) RY (24) H 26 s( 0.01%)p99.99( 4.04%)d99.99( 73.18%) f99.99( 22.77%) 1268. (0.00000) RY (25) H 26 s( 0.06%)p44.33( 2.83%)d99.99( 66.91%) f99.99( 30.20%) 1269. (0.00000) RY (26) H 26 s( 0.03%)p67.88( 2.12%)d99.99( 87.59%) f99.99( 10.26%) 1270. (0.00000) RY (27) H 26 s( 0.06%)p99.99( 6.82%)d99.99( 34.48%) f99.99( 58.63%) 1271. (0.00000) RY (28) H 26 s( 0.03%)p99.99( 7.94%)d99.99( 22.41%) f99.99( 69.62%) 1272. (0.00000) RY (29) H 26 s( 0.40%)p34.11( 13.61%)d59.78( 23.86%) f99.99( 62.13%) 1273. (0.00159) RY ( 1) C 27 s( 56.91%)p 0.50( 28.40%)d 0.24( 13.83%) f 0.01( 0.76%)g 0.00( 0.11%) 0.0000 -0.0029 0.7543 -0.0026 -0.0088 -0.0021 -0.0002 0.0159 -0.0481 0.1178 -0.0459 -0.0126 0.5019 -0.1014 0.0061 -0.0006 -0.0519 -0.0146 0.0108 -0.0795 -0.2184 0.0273 -0.0455 0.0705 -0.0033 0.0575 0.0333 -0.0082 0.2106 0.1597 0.0045 -0.0404 0.0025 -0.0222 0.0182 0.0009 -0.0024 -0.0013 -0.0454 0.0200 0.0173 -0.0073 0.0183 0.0065 -0.0264 0.0521 -0.0239 -0.0070 0.0048 -0.0052 0.0056 0.0095 -0.0039 0.0072 -0.0069 -0.0253 -0.0127 1274. (0.00112) RY ( 2) C 27 s( 1.58%)p53.62( 84.66%)d 6.29( 9.93%) f 2.31( 3.64%)g 0.12( 0.19%) 0.0000 0.0032 0.1249 0.0136 -0.0014 -0.0003 -0.0002 0.0000 0.0534 0.0089 -0.0068 0.0115 -0.3014 -0.0180 -0.0018 0.0209 -0.8662 0.0053 -0.0399 0.0257 0.0246 0.0074 0.1764 0.2025 -0.0111 0.0487 -0.0773 0.0004 0.0132 0.1181 0.0037 0.0520 0.0185 -0.0132 0.1009 -0.0414 0.0434 -0.0112 0.1289 -0.0459 0.0111 0.0061 -0.0163 0.0270 0.0291 -0.0066 0.0408 -0.0100 -0.0168 0.0153 0.0078 -0.0302 0.0087 0.0046 -0.0023 -0.0158 -0.0062 1275. (0.00098) RY ( 3) C 27 s( 11.15%)p 7.03( 78.34%)d 0.85( 9.48%) f 0.08( 0.92%)g 0.01( 0.12%) 0.0000 0.0032 0.3337 0.0086 0.0010 0.0070 -0.0002 0.0097 0.8494 -0.0284 -0.0084 0.0118 -0.2121 -0.0347 -0.0141 0.0057 0.1185 0.0163 0.0015 0.1072 0.1507 -0.0009 -0.0412 -0.1478 -0.0069 -0.0798 -0.0296 0.0054 -0.0687 -0.1557 -0.0003 0.0254 0.0115 -0.0002 -0.0415 0.0183 0.0098 0.0118 0.0442 -0.0160 0.0503 -0.0152 -0.0224 -0.0077 -0.0139 -0.0077 -0.0295 0.0158 -0.0056 -0.0057 -0.0173 -0.0124 0.0079 0.0043 0.0028 0.0177 -0.0159 1276. (0.00051) RY ( 4) C 27 s( 8.41%)p 7.04( 59.16%)d 2.94( 24.73%) f 0.87( 7.28%)g 0.05( 0.43%) 0.0000 -0.0035 0.2880 -0.0203 0.0261 -0.0073 -0.0015 0.0012 -0.2770 0.0606 -0.0157 -0.0164 -0.6130 -0.1971 0.0270 0.0108 0.3025 0.0558 -0.0238 -0.0745 -0.2213 0.0075 -0.0042 -0.1018 -0.0156 -0.1055 -0.3158 -0.0072 0.0726 0.1954 -0.0027 0.1518 0.0649 -0.0209 -0.0096 0.0109 0.0889 0.0178 0.1311 -0.0248 0.1073 -0.0398 0.0621 -0.0324 -0.0301 0.0136 0.1595 -0.0448 -0.0223 -0.0081 0.0228 -0.0329 0.0005 -0.0217 0.0221 -0.0210 0.0261 1277. (0.00030) RY ( 5) C 27 s( 1.20%)p15.62( 18.82%)d49.80( 59.97%) f15.39( 18.53%)g 1.22( 1.47%) 0.0000 -0.0025 0.1067 -0.0069 0.0037 -0.0243 0.0004 -0.0241 -0.1971 0.2577 0.1096 -0.0178 -0.2108 0.0888 0.1049 0.0016 -0.0460 0.0674 0.0010 0.3257 0.1380 -0.0275 -0.1054 -0.1281 -0.0018 0.0286 0.1561 0.0073 0.3632 -0.3057 0.0012 -0.3234 0.3007 0.0267 -0.0676 -0.0067 -0.0585 -0.0064 0.0050 0.0073 -0.0514 -0.0105 -0.2259 0.0791 -0.2711 0.1295 -0.1536 0.0575 -0.0204 0.0203 -0.0090 0.0182 0.0055 0.0568 0.0443 0.0618 -0.0666 1278. (0.00029) RY ( 6) C 27 s( 3.66%)p 4.13( 15.11%)d17.55( 64.19%) f 4.40( 16.10%)g 0.26( 0.94%) 0.0000 -0.0014 0.1905 -0.0068 0.0094 -0.0117 0.0008 0.0044 -0.0656 0.0338 -0.0128 -0.0097 -0.3340 -0.1138 0.0093 0.0029 0.1424 -0.0210 -0.0044 -0.0136 -0.0945 0.0081 0.1733 0.2947 0.0125 0.2564 0.4846 0.0101 -0.1518 -0.1662 -0.0230 -0.1051 -0.3908 -0.0053 0.0011 -0.0351 0.1012 -0.0319 -0.2190 0.0641 -0.2648 0.0823 -0.0017 0.0572 0.0959 -0.0645 -0.0485 0.0234 0.0482 -0.0067 0.0173 0.0659 0.0030 -0.0162 -0.0262 0.0324 0.0206 1279. (0.00019) RY ( 7) C 27 s( 0.99%)p38.28( 37.96%)d40.99( 40.65%) f17.30( 17.16%)g 3.26( 3.24%) 0.0000 0.0078 0.0816 -0.0176 -0.0495 0.0210 -0.0011 -0.0173 -0.0525 -0.6030 0.0058 -0.0091 0.0284 0.1027 0.0116 0.0050 -0.0033 -0.0245 -0.0272 0.4807 -0.3254 0.0579 -0.0691 0.0751 -0.0317 -0.0517 -0.0875 -0.0183 -0.1306 -0.0275 0.0711 -0.0487 -0.1195 -0.0675 0.0309 -0.0355 -0.1595 -0.0012 -0.0028 -0.0020 -0.0512 -0.0016 -0.2134 0.0116 -0.2233 0.0005 0.2140 0.0014 -0.0558 -0.0336 -0.0209 0.0309 0.0752 -0.0134 0.0611 0.1219 -0.0477 1280. (0.00010) RY ( 8) C 27 s( 0.68%)p37.70( 25.56%)d96.65( 65.52%) f11.59( 7.85%)g 0.57( 0.38%) 1281. (0.00008) RY ( 9) C 27 s( 4.49%)p 1.17( 5.26%)d15.29( 68.72%) f 4.45( 20.01%)g 0.34( 1.51%) 1282. (0.00005) RY (10) C 27 s( 1.33%)p 5.90( 7.86%)d37.59( 50.05%) f29.99( 39.94%)g 0.61( 0.82%) 1283. (0.00004) RY (11) C 27 s( 0.72%)p13.26( 9.50%)d86.62( 62.11%) f36.65( 26.28%)g 1.94( 1.39%) 1284. (0.00003) RY (12) C 27 s( 12.24%)p 0.79( 9.67%)d 3.55( 43.52%) f 2.61( 31.97%)g 0.21( 2.60%) 1285. (0.00002) RY (13) C 27 s( 2.96%)p 9.58( 28.37%)d13.00( 38.50%) f 8.96( 26.54%)g 1.22( 3.63%) 1286. (0.00002) RY (14) C 27 s( 3.21%)p15.41( 49.43%)d11.50( 36.90%) f 2.78( 8.91%)g 0.48( 1.55%) 1287. (0.00001) RY (15) C 27 s( 2.16%)p 5.36( 11.56%)d21.30( 45.96%) f16.86( 36.39%)g 1.82( 3.93%) 1288. (0.00001) RY (16) C 27 s( 25.32%)p 0.70( 17.77%)d 1.74( 44.07%) f 0.39( 9.76%)g 0.12( 3.07%) 1289. (0.00001) RY (17) C 27 s( 0.41%)p18.38( 7.62%)d52.38( 21.71%) f99.99( 61.16%)g21.94( 9.09%) 1290. (0.00001) RY (18) C 27 s( 19.84%)p 1.15( 22.91%)d 1.23( 24.48%) f 1.19( 23.55%)g 0.47( 9.23%) 1291. (0.00000) RY (19) C 27 s( 22.70%)p 0.75( 17.06%)d 1.31( 29.69%) f 0.87( 19.75%)g 0.48( 10.81%) 1292. (0.00000) RY (20) C 27 s( 2.80%)p 9.58( 26.84%)d 8.02( 22.45%) f15.85( 44.38%)g 1.26( 3.53%) 1293. (0.00000) RY (21) C 27 s( 1.06%)p18.64( 19.70%)d10.48( 11.08%) f48.16( 50.91%)g16.32( 17.25%) 1294. (0.00000) RY (22) C 27 s( 8.57%)p 0.10( 0.87%)d 2.86( 24.49%) f 3.23( 27.66%)g 4.48( 38.40%) 1295. (0.00000) RY (23) C 27 s( 15.41%)p 1.09( 16.78%)d 0.74( 11.45%) f 1.73( 26.67%)g 1.93( 29.70%) 1296. (0.00000) RY (24) C 27 s( 24.99%)p 0.17( 4.36%)d 0.75( 18.85%) f 1.02( 25.43%)g 1.05( 26.37%) 1297. (0.00000) RY (25) C 27 s( 15.45%)p 0.30( 4.59%)d 1.37( 21.17%) f 1.45( 22.43%)g 2.35( 36.36%) 1298. (0.00000) RY (26) C 27 s( 20.45%)p 0.60( 12.32%)d 0.98( 20.12%) f 1.13( 23.15%)g 1.17( 23.96%) 1299. (0.00000) RY (27) C 27 s( 4.24%)p 1.63( 6.90%)d 7.25( 30.78%) f 8.31( 35.25%)g 5.38( 22.83%) 1300. (0.00000) RY (28) C 27 s( 3.66%)p 3.63( 13.29%)d 6.40( 23.42%) f11.20( 40.98%)g 5.10( 18.65%) 1301. (0.00000) RY (29) C 27 s( 20.98%)p 1.05( 22.01%)d 0.66( 13.95%) f 0.69( 14.38%)g 1.37( 28.68%) 1302. (0.00000) RY (30) C 27 s( 5.97%)p 5.38( 32.12%)d 3.25( 19.42%) f 3.44( 20.53%)g 3.68( 21.96%) 1303. (0.00000) RY (31) C 27 s( 1.65%)p12.08( 19.88%)d18.10( 29.79%) f22.47( 37.00%)g 7.10( 11.68%) 1304. (0.00000) RY (32) C 27 s( 2.56%)p 2.30( 5.89%)d22.59( 57.78%) f 5.56( 14.24%)g 7.64( 19.54%) 1305. (0.00000) RY (33) C 27 s( 3.10%)p 5.66( 17.55%)d 8.72( 27.03%) f12.88( 39.93%)g 4.00( 12.40%) 1306. (0.00000) RY (34) C 27 s( 3.98%)p 1.86( 7.41%)d10.37( 41.32%) f 6.91( 27.52%)g 4.96( 19.77%) 1307. (0.00000) RY (35) C 27 s( 3.35%)p 8.70( 29.10%)d11.57( 38.71%) f 5.94( 19.86%)g 2.69( 8.99%) 1308. (0.00000) RY (36) C 27 s( 8.62%)p 3.30( 28.48%)d 4.43( 38.19%) f 1.86( 16.03%)g 1.01( 8.69%) 1309. (0.00000) RY (37) C 27 s( 11.57%)p 2.12( 24.54%)d 2.57( 29.72%) f 2.62( 30.32%)g 0.33( 3.85%) 1310. (0.00000) RY (38) C 27 s( 82.95%)p 0.00( 0.09%)d 0.07( 5.47%) f 0.05( 4.06%)g 0.09( 7.43%) 1311. (0.00000) RY (39) C 27 s( 4.38%)p 0.87( 3.80%)d 7.54( 33.02%) f 6.01( 26.31%)g 7.42( 32.49%) 1312. (0.00000) RY (40) C 27 s( 1.24%)p 1.06( 1.31%)d14.27( 17.69%) f31.68( 39.29%)g32.64( 40.47%) 1313. (0.00000) RY (41) C 27 s( 11.08%)p 0.07( 0.82%)d 1.07( 11.87%) f 1.71( 18.90%)g 5.17( 57.33%) 1314. (0.00000) RY (42) C 27 s( 7.48%)p 0.09( 0.69%)d 1.15( 8.60%) f 9.46( 70.77%)g 1.66( 12.46%) 1315. (0.00000) RY (43) C 27 s( 5.03%)p 3.21( 16.16%)d 4.72( 23.76%) f 5.59( 28.11%)g 5.35( 26.94%) 1316. (0.00000) RY (44) C 27 s( 1.54%)p 1.66( 2.56%)d23.42( 36.16%) f25.48( 39.34%)g13.21( 20.40%) 1317. (0.00000) RY (45) C 27 s( 6.41%)p 1.20( 7.71%)d 3.27( 20.96%) f 8.53( 54.71%)g 1.59( 10.21%) 1318. (0.00000) RY (46) C 27 s( 1.66%)p 1.63( 2.70%)d10.63( 17.60%) f30.87( 51.11%)g16.27( 26.93%) 1319. (0.00000) RY (47) C 27 s( 2.43%)p 1.78( 4.32%)d 7.32( 17.79%) f 3.64( 8.85%)g27.41( 66.60%) 1320. (0.00000) RY (48) C 27 s( 3.41%)p 0.60( 2.06%)d 4.03( 13.75%) f17.42( 59.38%)g 6.27( 21.39%) 1321. (0.00000) RY (49) C 27 s( 5.77%)p 0.60( 3.48%)d 2.17( 12.53%) f 6.17( 35.61%)g 7.38( 42.61%) 1322. (0.00000) RY (50) C 27 s( 4.82%)p 0.27( 1.29%)d 3.24( 15.63%) f 8.14( 39.25%)g 8.09( 39.02%) 1323. (0.00000) RY (51) C 27 s( 5.41%)p 1.69( 9.15%)d 4.30( 23.26%) f 1.37( 7.42%)g10.13( 54.76%) 1324. (0.00000) RY (52) C 27 s( 18.10%)p 0.92( 16.62%)d 0.44( 7.88%) f 1.30( 23.61%)g 1.87( 33.79%) 1325. (0.00039) RY ( 1) H 28 s( 87.53%)p 0.11( 9.70%)d 0.03( 2.57%) f 0.00( 0.20%) -0.0019 0.9345 -0.0438 -0.0033 0.0679 0.0935 0.0476 0.2190 0.0567 -0.0179 0.1647 0.0115 0.0513 -0.0927 0.0043 -0.0091 0.0182 -0.0690 0.0187 0.0980 0.0052 0.0374 0.0226 -0.0388 -0.0016 0.0010 -0.0044 0.0186 0.0019 0.0118 1326. (0.00019) RY ( 2) H 28 s( 8.47%)p 7.12( 60.26%)d 3.61( 30.52%) f 0.09( 0.75%) -0.0007 0.2289 0.1796 0.0014 0.3735 0.0672 -0.0441 -0.5921 -0.1757 0.1108 -0.1832 -0.1609 0.0585 0.2964 -0.0342 -0.1057 0.0501 0.3055 -0.0486 -0.2547 0.0335 0.2021 0.0020 -0.0331 -0.0220 -0.0393 0.0261 -0.0593 0.0126 -0.0066 1327. (0.00014) RY ( 3) H 28 s( 10.07%)p 4.79( 48.23%)d 3.79( 38.14%) f 0.35( 3.55%) -0.0025 0.1274 0.2872 0.0440 -0.4598 -0.2479 0.1061 -0.3231 -0.0540 0.0166 0.2897 -0.0763 -0.0311 0.1107 -0.0223 0.3936 -0.0011 0.2520 -0.0260 0.2128 -0.0116 -0.3188 0.0506 0.1276 -0.0322 -0.0794 -0.0755 -0.0595 -0.0351 -0.0380 1328. (0.00013) RY ( 4) H 28 s( 63.67%)p 0.31( 20.01%)d 0.24( 15.33%) f 0.02( 0.99%) 0.0029 0.0387 0.7970 0.0002 -0.0643 -0.3375 -0.1394 0.1492 -0.0231 -0.0823 -0.1736 0.0486 0.0253 -0.1283 0.0080 -0.1132 0.0215 -0.2546 0.0168 -0.0720 0.0154 0.2285 -0.0265 -0.0406 0.0143 0.0603 0.0078 0.0589 0.0135 0.0266 1329. (0.00004) RY ( 5) H 28 s( 9.64%)p 8.11( 78.20%)d 1.14( 10.96%) f 0.12( 1.19%) 1330. (0.00002) RY ( 6) H 28 s( 0.94%)p78.08( 73.21%)d23.64( 22.16%) f 3.93( 3.69%) 1331. (0.00002) RY ( 7) H 28 s( 3.33%)p16.55( 55.07%)d11.92( 39.67%) f 0.58( 1.93%) 1332. (0.00001) RY ( 8) H 28 s( 4.74%)p10.99( 52.11%)d 7.41( 35.15%) f 1.69( 8.00%) 1333. (0.00001) RY ( 9) H 28 s( 1.92%)p14.70( 28.17%)d32.53( 62.32%) f 3.97( 7.60%) 1334. (0.00000) RY (10) H 28 s( 16.62%)p 3.28( 54.58%)d 1.67( 27.73%) f 0.06( 1.07%) 1335. (0.00000) RY (11) H 28 s( 0.08%)p99.99( 21.15%)d99.99( 74.62%) f50.94( 4.15%) 1336. (0.00000) RY (12) H 28 s( 2.32%)p22.48( 52.05%)d17.67( 40.91%) f 2.04( 4.73%) 1337. (0.00000) RY (13) H 28 s( 0.05%)p99.99( 47.45%)d99.99( 16.09%) f99.99( 36.41%) 1338. (0.00000) RY (14) H 28 s( 0.94%)p17.13( 16.14%)d10.69( 10.08%) f77.28( 72.84%) 1339. (0.00000) RY (15) H 28 s( 0.93%)p31.54( 29.47%)d15.91( 14.87%) f58.57( 54.73%) 1340. (0.00000) RY (16) H 28 s( 0.21%)p48.20( 10.05%)d99.99( 25.65%) f99.99( 64.10%) 1341. (0.00000) RY (17) H 28 s( 3.80%)p14.16( 53.82%)d 4.34( 16.50%) f 6.81( 25.89%) 1342. (0.00000) RY (18) H 28 s( 2.45%)p19.55( 47.82%)d11.06( 27.06%) f 9.27( 22.67%) 1343. (0.00000) RY (19) H 28 s( 57.51%)p 0.16( 9.44%)d 0.41( 23.81%) f 0.16( 9.24%) 1344. (0.00000) RY (20) H 28 s( 16.36%)p 2.71( 44.31%)d 1.92( 31.48%) f 0.48( 7.85%) 1345. (0.00000) RY (21) H 28 s( 0.51%)p62.02( 31.87%)d79.44( 40.82%) f52.15( 26.80%) 1346. (0.00000) RY (22) H 28 s( 0.01%)p 1.00( 0.39%)d99.99( 56.89%) f99.99( 42.71%) 1347. (0.00000) RY (23) H 28 s( 0.53%)p 5.58( 2.94%)d99.99( 79.53%) f32.24( 17.00%) 1348. (0.00000) RY (24) H 28 s( 0.17%)p11.98( 2.01%)d99.99( 84.31%) f80.48( 13.51%) 1349. (0.00000) RY (25) H 28 s( 0.13%)p52.68( 6.82%)d99.99( 77.21%) f99.99( 15.84%) 1350. (0.00000) RY (26) H 28 s( 0.13%)p99.36( 12.86%)d99.99( 14.15%) f99.99( 72.86%) 1351. (0.00000) RY (27) H 28 s( 0.99%)p 8.31( 8.21%)d25.11( 24.81%) f66.80( 65.99%) 1352. (0.00000) RY (28) H 28 s( 1.80%)p 2.75( 4.96%)d16.53( 29.74%) f35.29( 63.50%) 1353. (0.00000) RY (29) H 28 s( 4.24%)p 4.39( 18.63%)d 6.35( 26.92%) f11.84( 50.21%) 1354. (0.00042) RY ( 1) H 29 s( 84.16%)p 0.16( 13.57%)d 0.02( 2.00%) f 0.00( 0.28%) -0.0057 0.9172 -0.0152 -0.0035 0.2104 0.1830 0.0646 -0.0428 0.0197 -0.0513 -0.2209 0.0078 -0.0013 -0.0422 -0.0125 0.0433 -0.0272 0.1028 0.0237 0.0089 0.0036 -0.0625 0.0178 0.0010 -0.0076 0.0297 -0.0267 -0.0269 0.0196 -0.0010 1355. (0.00016) RY ( 2) H 29 s( 15.73%)p 3.31( 52.06%)d 1.97( 30.93%) f 0.08( 1.28%) -0.0010 -0.0153 0.3962 0.0079 -0.4556 -0.1576 0.0774 0.1290 -0.0119 -0.0494 -0.4823 -0.0944 0.1466 -0.3253 0.0232 0.0700 -0.0033 -0.0344 0.0034 0.2189 -0.0095 -0.3820 0.0531 -0.0434 0.0655 -0.0537 0.0268 -0.0182 0.0002 0.0520 1356. (0.00013) RY ( 3) H 29 s( 4.83%)p 9.62( 46.45%)d 9.36( 45.23%) f 0.72( 3.49%) -0.0014 0.1528 0.1517 0.0440 -0.2261 -0.0901 0.1300 -0.5567 0.0138 0.1253 0.1825 0.1608 -0.0578 0.0214 -0.0358 -0.4024 0.0118 -0.3121 0.0416 0.4032 -0.0415 0.1577 -0.0143 0.0222 -0.0634 -0.0071 0.1492 -0.0179 -0.0759 0.0450 1357. (0.00009) RY ( 4) H 29 s( 66.07%)p 0.16( 10.70%)d 0.33( 21.66%) f 0.02( 1.57%) 1358. (0.00003) RY ( 5) H 29 s( 3.68%)p23.93( 87.99%)d 2.03( 7.45%) f 0.24( 0.88%) 1359. (0.00001) RY ( 6) H 29 s( 6.29%)p10.43( 65.61%)d 4.26( 26.78%) f 0.21( 1.32%) 1360. (0.00001) RY ( 7) H 29 s( 1.35%)p33.74( 45.53%)d35.47( 47.86%) f 3.90( 5.26%) 1361. (0.00001) RY ( 8) H 29 s( 9.22%)p 6.99( 64.42%)d 2.65( 24.48%) f 0.20( 1.88%) 1362. (0.00001) RY ( 9) H 29 s( 11.85%)p 3.08( 36.48%)d 3.87( 45.90%) f 0.49( 5.77%) 1363. (0.00000) RY (10) H 29 s( 1.24%)p37.56( 46.48%)d35.57( 44.02%) f 6.67( 8.26%) 1364. (0.00000) RY (11) H 29 s( 4.72%)p 8.61( 40.62%)d 9.58( 45.19%) f 2.01( 9.47%) 1365. (0.00000) RY (12) H 29 s( 3.36%)p 5.67( 19.03%)d 6.22( 20.87%) f16.90( 56.74%) 1366. (0.00000) RY (13) H 29 s( 1.23%)p12.94( 15.86%)d11.00( 13.48%) f56.66( 69.44%) 1367. (0.00000) RY (14) H 29 s( 5.06%)p 5.36( 27.10%)d 7.01( 35.43%) f 6.41( 32.42%) 1368. (0.00000) RY (15) H 29 s( 2.30%)p 6.35( 14.59%)d 6.74( 15.48%) f29.44( 67.64%) 1369. (0.00000) RY (16) H 29 s( 14.12%)p 1.73( 24.41%)d 0.65( 9.17%) f 3.71( 52.30%) 1370. (0.00000) RY (17) H 29 s( 1.19%)p27.10( 32.36%)d28.12( 33.58%) f27.52( 32.87%) 1371. (0.00000) RY (18) H 29 s( 2.88%)p21.20( 61.03%)d 9.72( 27.98%) f 2.82( 8.11%) 1372. (0.00000) RY (19) H 29 s( 27.46%)p 1.11( 30.34%)d 0.59( 16.25%) f 0.95( 25.95%) 1373. (0.00000) RY (20) H 29 s( 3.59%)p15.64( 56.22%)d 9.99( 35.89%) f 1.20( 4.30%) 1374. (0.00000) RY (21) H 29 s( 22.67%)p 1.21( 27.37%)d 1.29( 29.23%) f 0.91( 20.73%) 1375. (0.00000) RY (22) H 29 s( 4.91%)p 5.55( 27.22%)d12.77( 62.67%) f 1.06( 5.21%) 1376. (0.00000) RY (23) H 29 s( 0.03%)p99.99( 5.61%)d99.99( 84.74%) f99.99( 9.62%) 1377. (0.00000) RY (24) H 29 s( 0.01%)p 1.00( 1.47%)d37.17( 54.81%) f29.65( 43.71%) 1378. (0.00000) RY (25) H 29 s( 0.28%)p31.13( 8.84%)d65.21( 18.52%) f99.99( 72.36%) 1379. (0.00000) RY (26) H 29 s( 0.88%)p 4.61( 4.08%)d56.33( 49.79%) f51.20( 45.25%) 1380. (0.00000) RY (27) H 29 s( 0.58%)p 7.95( 4.64%)d99.99( 61.92%) f56.23( 32.85%) 1381. (0.00000) RY (28) H 29 s( 0.09%)p99.99( 10.66%)d99.99( 77.85%) f99.99( 11.39%) 1382. (0.00000) RY (29) H 29 s( 0.33%)p58.81( 19.18%)d33.21( 10.83%) f99.99( 69.66%) 1383. (0.00145) RY ( 1) C 30 s( 20.72%)p 3.05( 63.13%)d 0.63( 12.97%) f 0.15( 3.03%)g 0.01( 0.16%) 0.0000 -0.0037 0.4550 -0.0013 -0.0102 -0.0044 -0.0001 0.0070 -0.2071 0.1119 -0.0072 -0.0080 0.2051 -0.0190 -0.0102 0.0243 -0.7090 0.1713 -0.0248 0.1000 0.0891 0.0107 0.1254 -0.0733 -0.0112 -0.1795 0.1175 -0.0049 0.0453 0.0499 -0.0180 0.1157 -0.1605 -0.0187 0.0161 -0.0163 0.0708 -0.0121 0.0388 0.0208 0.0536 -0.0322 -0.0674 0.0372 -0.0556 0.0132 -0.0925 0.0316 0.0088 0.0000 0.0019 0.0165 -0.0022 0.0337 0.0093 0.0039 -0.0026 1384. (0.00133) RY ( 2) C 30 s( 11.16%)p 5.41( 60.39%)d 2.29( 25.53%) f 0.25( 2.74%)g 0.02( 0.18%) 0.0000 -0.0027 0.3336 0.0180 -0.0014 0.0019 -0.0006 -0.0176 0.7144 0.0109 0.0231 0.0170 -0.2933 0.0423 -0.0329 0.0041 -0.0099 0.0518 -0.0241 -0.1785 0.2353 0.0126 0.1168 0.1604 -0.0116 -0.0496 0.3241 0.0029 -0.0070 -0.1146 -0.0132 -0.0224 -0.0836 -0.0016 0.0184 -0.0182 0.0186 0.0188 -0.0824 0.0290 -0.0208 -0.0064 0.0933 -0.0193 0.0363 0.0159 0.0780 -0.0351 0.0053 0.0080 0.0183 0.0054 -0.0247 -0.0032 -0.0142 -0.0045 -0.0219 1385. (0.00074) RY ( 3) C 30 s( 13.77%)p 4.47( 61.60%)d 1.51( 20.75%) f 0.26( 3.60%)g 0.02( 0.27%) 0.0000 -0.0004 0.3708 0.0066 0.0119 -0.0045 -0.0009 0.0068 0.1389 0.1635 0.0047 0.0157 0.5146 0.0769 -0.0006 0.0042 0.4804 0.2601 -0.0219 0.0917 -0.2073 -0.0085 0.1651 -0.0990 -0.0005 -0.1528 0.0363 -0.0039 -0.0531 0.1716 0.0046 0.0802 0.2358 0.0003 0.1057 -0.0466 -0.0283 0.0422 -0.0008 0.0229 0.0065 -0.0150 -0.1024 0.0473 0.0726 -0.0217 0.0153 0.0247 0.0283 0.0352 0.0164 0.0025 -0.0085 0.0106 -0.0104 0.0003 0.0114 1386. (0.00052) RY ( 4) C 30 s( 6.65%)p 9.03( 60.11%)d 4.27( 28.41%) f 0.66( 4.40%)g 0.06( 0.42%) 0.0000 0.0002 0.2571 -0.0108 0.0163 -0.0071 -0.0003 -0.0146 -0.4812 -0.0939 0.0189 -0.0114 -0.5180 -0.0782 -0.0025 0.0076 0.2410 0.1650 -0.0136 0.0068 -0.0086 0.0212 0.0051 0.0316 -0.0047 -0.0173 0.3849 0.0078 -0.1401 0.3343 -0.0221 -0.0103 0.0435 -0.0147 0.0557 -0.0170 -0.0206 0.0095 -0.1432 0.0495 -0.0312 0.0289 0.0490 -0.0084 0.0720 -0.0296 -0.0548 0.0620 0.0031 0.0007 0.0094 0.0424 -0.0220 -0.0321 0.0091 0.0096 0.0251 1387. (0.00031) RY ( 5) C 30 s( 4.77%)p 4.69( 22.38%)d11.81( 56.29%) f 2.98( 14.19%)g 0.50( 2.38%) 0.0000 0.0026 0.2119 -0.0235 -0.0467 0.0061 -0.0001 -0.0145 0.1667 -0.2023 0.0458 -0.0201 -0.1113 -0.0606 0.0735 -0.0111 -0.1048 -0.3460 -0.0072 0.1481 -0.1655 0.0305 -0.0859 -0.2549 0.0359 -0.1025 -0.1375 0.0272 0.3947 0.3477 -0.0351 -0.3463 0.1047 -0.0066 0.0915 -0.0675 -0.2981 0.0378 -0.1159 0.0166 -0.0398 0.0016 -0.0925 0.0370 -0.0920 -0.0064 0.0519 -0.0468 -0.0400 0.0562 0.0243 -0.0793 0.0206 0.0047 -0.0290 -0.0220 0.1021 1388. (0.00020) RY ( 6) C 30 s( 11.33%)p 2.07( 23.46%)d 4.38( 49.60%) f 1.22( 13.85%)g 0.16( 1.77%) 0.0000 0.0008 0.3335 -0.0288 0.0314 -0.0159 0.0013 -0.0121 -0.2261 -0.0963 0.0799 -0.0120 -0.1334 0.1676 0.0999 0.0090 0.3222 0.0736 -0.0490 0.0737 0.1240 -0.0127 0.1219 -0.0156 -0.0178 -0.0042 -0.2513 -0.0060 0.2918 -0.4384 0.0099 -0.1184 -0.3228 0.0262 -0.1024 0.0104 -0.0012 0.0080 0.0633 -0.0454 0.2945 -0.0618 -0.0395 0.0545 -0.1198 0.0697 0.0401 -0.0764 -0.0304 0.0108 -0.0046 -0.0526 0.0786 0.0686 -0.0222 -0.0447 0.0213 1389. (0.00014) RY ( 7) C 30 s( 9.53%)p 5.32( 50.73%)d 2.55( 24.31%) f 1.46( 13.92%)g 0.16( 1.51%) 0.0000 0.0037 0.3047 -0.0284 -0.0403 -0.0014 0.0024 0.0095 -0.0243 -0.4386 -0.0933 0.0159 0.3609 -0.1670 -0.0740 0.0049 0.0969 -0.3632 -0.0186 -0.0104 0.0690 0.0370 -0.1007 0.1537 0.0185 0.3980 0.1599 0.0455 -0.0889 0.0158 -0.0434 0.0225 -0.0747 -0.0233 -0.2113 0.0723 0.1552 -0.0827 -0.0441 -0.0295 -0.0253 0.0592 0.0714 -0.0518 -0.0373 -0.0201 -0.1938 0.0659 -0.0005 -0.0532 -0.0138 -0.0364 0.0386 -0.0210 0.0511 -0.0574 0.0540 1390. (0.00009) RY ( 8) C 30 s( 2.62%)p12.65( 33.12%)d11.45( 29.99%) f12.54( 32.85%)g 0.54( 1.42%) 1391. (0.00007) RY ( 9) C 30 s( 0.68%)p37.11( 25.37%)d74.43( 50.88%) f32.70( 22.35%)g 1.06( 0.72%) 1392. (0.00007) RY (10) C 30 s( 1.50%)p 7.07( 10.62%)d47.66( 71.61%) f 9.44( 14.19%)g 1.38( 2.08%) 1393. (0.00004) RY (11) C 30 s( 7.65%)p 4.19( 32.01%)d 4.58( 35.05%) f 3.14( 23.98%)g 0.17( 1.32%) 1394. (0.00004) RY (12) C 30 s( 2.71%)p 9.20( 24.92%)d21.39( 57.91%) f 4.58( 12.41%)g 0.76( 2.06%) 1395. (0.00002) RY (13) C 30 s( 12.81%)p 1.25( 16.02%)d 2.26( 28.91%) f 2.94( 37.67%)g 0.36( 4.59%) 1396. (0.00002) RY (14) C 30 s( 6.09%)p 3.30( 20.12%)d 9.09( 55.40%) f 2.42( 14.75%)g 0.60( 3.64%) 1397. (0.00001) RY (15) C 30 s( 1.38%)p 7.78( 10.74%)d36.29( 50.10%) f19.96( 27.55%)g 7.41( 10.23%) 1398. (0.00001) RY (16) C 30 s( 2.49%)p 2.38( 5.92%)d14.30( 35.63%) f21.22( 52.86%)g 1.25( 3.10%) 1399. (0.00001) RY (17) C 30 s( 10.86%)p 2.18( 23.70%)d 2.54( 27.60%) f 3.10( 33.67%)g 0.38( 4.16%) 1400. (0.00001) RY (18) C 30 s( 3.61%)p 2.61( 9.43%)d13.87( 50.08%) f 8.90( 32.13%)g 1.31( 4.74%) 1401. (0.00000) RY (19) C 30 s( 3.28%)p 6.10( 20.00%)d12.57( 41.22%) f 7.47( 24.50%)g 3.35( 11.00%) 1402. (0.00001) RY (20) C 30 s( 0.64%)p22.61( 14.38%)d48.98( 31.16%) f71.89( 45.73%)g12.72( 8.09%) 1403. (0.00000) RY (21) C 30 s( 31.15%)p 0.33( 10.20%)d 0.49( 15.40%) f 0.86( 26.66%)g 0.53( 16.60%) 1404. (0.00000) RY (22) C 30 s( 31.60%)p 0.46( 14.58%)d 0.53( 16.61%) f 0.80( 25.13%)g 0.38( 12.08%) 1405. (0.00000) RY (23) C 30 s( 1.12%)p 0.62( 0.69%)d21.36( 23.96%) f22.99( 25.78%)g43.21( 48.45%) 1406. (0.00000) RY (24) C 30 s( 5.31%)p 2.82( 14.99%)d 1.82( 9.65%) f 5.99( 31.81%)g 7.20( 38.24%) 1407. (0.00000) RY (25) C 30 s( 1.01%)p10.77( 10.90%)d15.62( 15.81%) f24.16( 24.45%)g47.27( 47.83%) 1408. (0.00000) RY (26) C 30 s( 1.32%)p27.70( 36.51%)d13.64( 17.98%) f17.98( 23.69%)g15.55( 20.49%) 1409. (0.00000) RY (27) C 30 s( 4.49%)p 1.35( 6.09%)d 7.57( 34.01%) f 6.79( 30.53%)g 5.54( 24.88%) 1410. (0.00000) RY (28) C 30 s( 10.46%)p 1.54( 16.12%)d 3.04( 31.85%) f 2.44( 25.55%)g 1.53( 16.02%) 1411. (0.00000) RY (29) C 30 s( 4.04%)p 4.09( 16.51%)d 3.54( 14.30%) f 7.85( 31.71%)g 8.28( 33.45%) 1412. (0.00000) RY (30) C 30 s( 11.88%)p 1.35( 16.10%)d 2.37( 28.21%) f 1.33( 15.79%)g 2.36( 28.02%) 1413. (0.00000) RY (31) C 30 s( 6.47%)p 2.66( 17.19%)d 5.93( 38.40%) f 3.71( 24.04%)g 2.15( 13.90%) 1414. (0.00000) RY (32) C 30 s( 9.41%)p 0.67( 6.30%)d 5.53( 52.02%) f 1.77( 16.65%)g 1.66( 15.62%) 1415. (0.00000) RY (33) C 30 s( 20.00%)p 0.37( 7.40%)d 1.53( 30.57%) f 1.68( 33.69%)g 0.42( 8.33%) 1416. (0.00000) RY (34) C 30 s( 3.09%)p 3.94( 12.19%)d11.88( 36.74%) f11.19( 34.63%)g 4.32( 13.35%) 1417. (0.00000) RY (35) C 30 s( 0.78%)p20.27( 15.89%)d56.48( 44.27%) f42.56( 33.36%)g 7.27( 5.70%) 1418. (0.00000) RY (36) C 30 s( 26.03%)p 0.38( 9.82%)d 0.73( 19.01%) f 1.38( 35.94%)g 0.35( 9.20%) 1419. (0.00000) RY (37) C 30 s( 28.23%)p 0.32( 9.04%)d 1.25( 35.28%) f 0.62( 17.48%)g 0.35( 9.97%) 1420. (0.00000) RY (38) C 30 s( 70.45%)p 0.01( 1.05%)d 0.04( 2.85%) f 0.28( 19.59%)g 0.09( 6.05%) 1421. (0.00000) RY (39) C 30 s( 21.33%)p 0.08( 1.68%)d 0.12( 2.46%) f 2.80( 59.68%)g 0.70( 14.85%) 1422. (0.00000) RY (40) C 30 s( 3.21%)p 1.87( 6.01%)d 1.83( 5.89%) f14.60( 46.91%)g11.82( 37.98%) 1423. (0.00000) RY (41) C 30 s( 5.84%)p 0.92( 5.38%)d 1.43( 8.36%) f 5.55( 32.41%)g 8.22( 48.01%) 1424. (0.00000) RY (42) C 30 s( 14.58%)p 0.29( 4.19%)d 1.30( 18.99%) f 2.52( 36.72%)g 1.75( 25.52%) 1425. (0.00000) RY (43) C 30 s( 3.19%)p 0.63( 2.01%)d 4.78( 15.27%) f14.15( 45.14%)g10.78( 34.39%) 1426. (0.00000) RY (44) C 30 s( 1.83%)p 4.45( 8.14%)d 8.44( 15.42%) f18.34( 33.51%)g22.51( 41.11%) 1427. (0.00000) RY (45) C 30 s( 2.53%)p 7.46( 18.87%)d 9.98( 25.24%) f11.56( 29.24%)g 9.54( 24.12%) 1428. (0.00000) RY (46) C 30 s( 13.46%)p 0.60( 8.06%)d 2.73( 36.70%) f 0.57( 7.66%)g 2.53( 34.11%) 1429. (0.00000) RY (47) C 30 s( 0.07%)p36.30( 2.68%)d89.47( 6.61%) f99.99( 60.50%)g99.99( 30.14%) 1430. (0.00000) RY (48) C 30 s( 3.22%)p 0.39( 1.26%)d 3.73( 12.00%) f13.80( 44.43%)g12.14( 39.08%) 1431. (0.00000) RY (49) C 30 s( 5.44%)p 1.86( 10.15%)d 5.24( 28.55%) f 6.13( 33.38%)g 4.13( 22.49%) 1432. (0.00000) RY (50) C 30 s( 6.92%)p 0.95( 6.57%)d 3.42( 23.63%) f 2.28( 15.80%)g 6.80( 47.08%) 1433. (0.00000) RY (51) C 30 s( 1.76%)p 6.22( 10.96%)d18.52( 32.63%) f13.80( 24.31%)g17.21( 30.33%) 1434. (0.00000) RY (52) C 30 s( 15.59%)p 0.31( 4.78%)d 1.13( 17.62%) f 1.50( 23.35%)g 2.48( 38.67%) 1435. (0.00087) RY ( 1) H 31 s( 93.99%)p 0.06( 5.78%)d 0.00( 0.20%) f 0.00( 0.03%) 0.0017 0.9695 -0.0001 -0.0006 -0.0753 -0.0145 -0.0470 0.1137 0.0298 0.0272 -0.1792 -0.0492 -0.0258 -0.0114 -0.0129 -0.0146 0.0040 0.0229 -0.0020 0.0300 -0.0010 -0.0062 -0.0054 0.0026 0.0091 -0.0044 0.0074 0.0004 0.0106 -0.0026 1436. (0.00022) RY ( 2) H 31 s( 3.04%)p23.69( 71.95%)d 7.95( 24.14%) f 0.29( 0.87%) 0.0015 0.1684 -0.0328 0.0305 0.0578 0.0563 -0.0107 0.0611 -0.0304 -0.0010 0.8087 0.2165 -0.0859 0.1027 -0.0174 0.2377 -0.0483 -0.4022 0.0361 0.0691 0.0018 -0.0593 -0.0188 -0.0557 -0.0038 -0.0020 0.0038 -0.0711 0.0218 -0.0036 1437. (0.00016) RY ( 3) H 31 s( 4.61%)p12.84( 59.26%)d 7.13( 32.92%) f 0.70( 3.21%) -0.0030 0.0625 0.2051 -0.0117 -0.5043 0.0725 0.0136 -0.5334 -0.1789 0.0875 0.0901 0.0164 0.0191 -0.2425 -0.0114 -0.0482 -0.0098 -0.1108 0.0095 -0.5012 0.0591 -0.0239 -0.0129 -0.0036 0.0162 0.0452 -0.0126 -0.0227 -0.1612 0.0560 1438. (0.00008) RY ( 4) H 31 s( 76.51%)p 0.09( 6.99%)d 0.20( 15.08%) f 0.02( 1.43%) 1439. (0.00004) RY ( 5) H 31 s( 5.17%)p13.32( 68.86%)d 4.69( 24.24%) f 0.33( 1.73%) 1440. (0.00004) RY ( 6) H 31 s( 4.32%)p15.76( 68.15%)d 5.52( 23.85%) f 0.85( 3.68%) 1441. (0.00003) RY ( 7) H 31 s( 6.17%)p11.36( 70.13%)d 2.81( 17.33%) f 1.03( 6.36%) 1442. (0.00002) RY ( 8) H 31 s( 1.46%)p34.61( 50.51%)d29.78( 43.46%) f 3.14( 4.58%) 1443. (0.00001) RY ( 9) H 31 s( 3.66%)p 9.97( 36.46%)d15.39( 56.29%) f 0.98( 3.59%) 1444. (0.00001) RY (10) H 31 s( 10.41%)p 4.11( 42.77%)d 4.13( 42.96%) f 0.37( 3.86%) 1445. (0.00000) RY (11) H 31 s( 50.47%)p 0.67( 34.02%)d 0.17( 8.38%) f 0.14( 7.14%) 1446. (0.00000) RY (12) H 31 s( 19.57%)p 1.63( 31.98%)d 2.32( 45.36%) f 0.16( 3.09%) 1447. (0.00000) RY (13) H 31 s( 0.88%)p60.95( 53.47%)d46.49( 40.78%) f 5.55( 4.87%) 1448. (0.00000) RY (14) H 31 s( 0.24%)p51.87( 12.54%)d99.99( 24.43%) f99.99( 62.79%) 1449. (0.00000) RY (15) H 31 s( 0.39%)p91.96( 35.48%)d23.18( 8.94%) f99.99( 55.19%) 1450. (0.00000) RY (16) H 31 s( 0.03%)p99.99( 46.13%)d99.99( 6.56%) f99.99( 47.28%) 1451. (0.00000) RY (17) H 31 s( 3.85%)p 8.39( 32.32%)d 7.93( 30.56%) f 8.64( 33.28%) 1452. (0.00000) RY (18) H 31 s( 2.65%)p12.25( 32.40%)d10.55( 27.90%) f14.00( 37.05%) 1453. (0.00000) RY (19) H 31 s( 2.65%)p 7.24( 19.20%)d16.49( 43.71%) f12.99( 34.44%) 1454. (0.00000) RY (20) H 31 s( 4.00%)p 4.72( 18.89%)d17.89( 71.63%) f 1.37( 5.48%) 1455. (0.00000) RY (21) H 31 s( 0.00%)p 1.00( 0.55%)d99.99( 58.42%) f74.45( 41.03%) 1456. (0.00000) RY (22) H 31 s( 0.12%)p21.90( 2.53%)d99.99( 67.82%) f99.99( 29.54%) 1457. (0.00000) RY (23) H 31 s( 0.11%)p99.99( 12.04%)d99.99( 60.02%) f99.99( 27.84%) 1458. (0.00000) RY (24) H 31 s( 0.06%)p99.99( 6.40%)d99.99( 23.31%) f99.99( 70.22%) 1459. (0.00000) RY (25) H 31 s( 0.04%)p77.24( 3.18%)d99.99( 37.63%) f99.99( 59.15%) 1460. (0.00000) RY (26) H 31 s( 0.34%)p28.20( 9.61%)d99.99( 39.45%) f99.99( 50.60%) 1461. (0.00000) RY (27) H 31 s( 0.08%)p39.45( 3.33%)d99.99( 86.08%) f99.99( 10.51%) 1462. (0.00000) RY (28) H 31 s( 0.04%)p99.99( 23.71%)d99.99( 16.54%) f99.99( 59.71%) 1463. (0.00000) RY (29) H 31 s( 5.20%)p 7.94( 41.32%)d 4.23( 22.00%) f 6.05( 31.48%) 1464. (0.00059) RY ( 1) H 32 s( 87.23%)p 0.14( 12.15%)d 0.01( 0.49%) f 0.00( 0.13%) -0.0024 0.9340 -0.0045 0.0003 0.1211 0.0302 0.0091 0.0955 0.1892 0.0069 0.2307 0.0556 0.0673 0.0070 0.0007 0.0340 0.0221 0.0026 0.0023 -0.0360 0.0063 0.0376 0.0199 -0.0212 -0.0230 0.0066 -0.0125 0.0087 0.0043 0.0079 1465. (0.00016) RY ( 2) H 32 s( 9.39%)p 4.93( 46.25%)d 4.50( 42.21%) f 0.23( 2.15%) -0.0026 0.0495 0.3004 -0.0343 0.3983 0.0771 -0.1792 -0.4264 -0.1174 0.1732 -0.1818 -0.0647 0.0547 0.0399 -0.0218 -0.2235 0.0330 0.5032 -0.0380 -0.1891 0.0219 0.2780 -0.0282 -0.0430 0.0326 -0.1062 0.0505 -0.0681 0.0107 -0.0032 1466. (0.00012) RY ( 3) H 32 s( 4.94%)p 7.29( 36.03%)d11.06( 54.69%) f 0.88( 4.34%) -0.0007 0.0374 0.2184 0.0186 -0.4104 -0.0334 0.1830 -0.2954 0.0568 0.1428 0.1958 -0.0771 -0.0468 0.3076 -0.0165 0.3555 -0.0290 0.4054 -0.0315 0.3314 -0.0060 -0.2174 0.0482 0.0998 -0.0674 -0.1106 -0.0722 -0.1019 -0.0243 -0.0206 1467. (0.00007) RY ( 4) H 32 s( 57.17%)p 0.34( 19.24%)d 0.38( 21.87%) f 0.03( 1.71%) 1468. (0.00004) RY ( 5) H 32 s( 14.70%)p 5.09( 74.77%)d 0.63( 9.31%) f 0.08( 1.22%) 1469. (0.00002) RY ( 6) H 32 s( 0.88%)p83.73( 73.27%)d28.37( 24.82%) f 1.19( 1.04%) 1470. (0.00001) RY ( 7) H 32 s( 1.07%)p55.86( 59.88%)d30.79( 33.00%) f 5.64( 6.05%) 1471. (0.00001) RY ( 8) H 32 s( 20.40%)p 1.59( 32.40%)d 2.15( 43.81%) f 0.17( 3.39%) 1472. (0.00001) RY ( 9) H 32 s( 3.94%)p20.08( 79.15%)d 3.09( 12.19%) f 1.20( 4.72%) 1473. (0.00000) RY (10) H 32 s( 1.05%)p43.65( 45.78%)d42.49( 44.55%) f 8.22( 8.62%) 1474. (0.00000) RY (11) H 32 s( 0.11%)p99.99( 39.44%)d88.52( 10.05%) f99.99( 50.40%) 1475. (0.00000) RY (12) H 32 s( 3.24%)p 3.78( 12.27%)d 7.11( 23.06%) f18.94( 61.43%) 1476. (0.00000) RY (13) H 32 s( 0.57%)p39.70( 22.64%)d59.02( 33.66%) f75.64( 43.14%) 1477. (0.00000) RY (14) H 32 s( 1.68%)p16.95( 28.54%)d24.27( 40.88%) f17.16( 28.90%) 1478. (0.00000) RY (15) H 32 s( 0.72%)p35.41( 25.53%)d15.60( 11.25%) f86.72( 62.51%) 1479. (0.00000) RY (16) H 32 s( 2.29%)p19.50( 44.72%)d10.46( 23.98%) f12.65( 29.01%) 1480. (0.00000) RY (17) H 32 s( 18.65%)p 1.95( 36.34%)d 1.84( 34.23%) f 0.58( 10.78%) 1481. (0.00000) RY (18) H 32 s( 38.03%)p 0.39( 14.93%)d 0.46( 17.52%) f 0.78( 29.52%) 1482. (0.00000) RY (19) H 32 s( 0.77%)p76.17( 58.81%)d15.64( 12.07%) f36.71( 28.34%) 1483. (0.00000) RY (20) H 32 s( 1.78%)p18.08( 32.18%)d35.89( 63.86%) f 1.23( 2.18%) 1484. (0.00000) RY (21) H 32 s( 12.91%)p 3.12( 40.33%)d 2.08( 26.87%) f 1.54( 19.88%) 1485. (0.00000) RY (22) H 32 s( 13.32%)p 1.97( 26.17%)d 3.32( 44.17%) f 1.23( 16.35%) 1486. (0.00000) RY (23) H 32 s( 0.03%)p99.99( 4.48%)d99.99( 73.07%) f99.99( 22.42%) 1487. (0.00000) RY (24) H 32 s( 0.26%)p18.36( 4.68%)d99.99( 68.29%) f99.99( 26.77%) 1488. (0.00000) RY (25) H 32 s( 0.04%)p99.99( 8.98%)d99.99( 76.49%) f99.99( 14.49%) 1489. (0.00000) RY (26) H 32 s( 0.05%)p20.11( 0.97%)d99.99( 35.77%) f99.99( 63.21%) 1490. (0.00000) RY (27) H 32 s( 0.95%)p 0.39( 0.37%)d85.70( 81.70%) f17.81( 16.98%) 1491. (0.00000) RY (28) H 32 s( 2.78%)p 4.56( 12.67%)d 5.65( 15.70%) f24.76( 68.85%) 1492. (0.00000) RY (29) H 32 s( 1.13%)p 6.17( 6.95%)d18.16( 20.45%) f63.46( 71.47%) 1493. (0.00150) RY ( 1) C 33 s( 31.55%)p 1.51( 47.79%)d 0.63( 19.72%) f 0.03( 0.80%)g 0.00( 0.14%) 0.0000 -0.0033 0.5616 0.0029 -0.0094 -0.0045 -0.0002 0.0137 -0.5459 0.1367 -0.0155 0.0137 -0.3028 0.1214 -0.0185 -0.0049 0.2293 0.0302 -0.0157 0.1160 0.1039 0.0053 0.1920 0.1228 0.0104 0.1187 0.0488 0.0025 0.0055 0.1157 0.0087 -0.1392 -0.2658 0.0290 0.0267 -0.0512 -0.0103 0.0076 -0.0328 0.0160 0.0117 0.0111 0.0252 0.0195 -0.0108 -0.0035 -0.0398 0.0134 0.0325 0.0054 -0.0008 -0.0067 -0.0104 0.0030 -0.0112 0.0001 0.0056 1494. (0.00126) RY ( 2) C 33 s( 0.46%)p99.99( 88.22%)d18.21( 8.35%) f 6.16( 2.83%)g 0.31( 0.14%) 0.0000 0.0044 0.0674 0.0047 -0.0010 0.0013 -0.0001 0.0058 -0.3892 0.0320 -0.0129 -0.0229 0.8533 -0.0033 0.0188 0.0041 -0.0173 -0.0132 0.0005 -0.0921 -0.1131 0.0077 0.0579 0.0858 0.0073 -0.0802 -0.0195 0.0052 0.0957 0.1854 -0.0048 -0.0300 0.0053 0.0101 -0.0278 0.0044 -0.0401 0.0212 0.1166 -0.0535 0.0225 0.0043 -0.0406 0.0079 -0.0769 0.0271 0.0005 -0.0076 0.0065 -0.0084 0.0197 0.0062 -0.0159 -0.0211 0.0141 -0.0028 -0.0002 1495. (0.00058) RY ( 3) C 33 s( 15.18%)p 4.34( 65.82%)d 1.05( 15.89%) f 0.18( 2.73%)g 0.02( 0.38%) 0.0000 0.0020 0.3895 -0.0018 -0.0112 0.0027 0.0005 0.0043 0.4254 0.0811 0.0112 -0.0020 0.2418 0.0223 -0.0098 0.0135 0.6224 0.1538 0.0184 0.0330 -0.1361 -0.0019 0.0827 -0.1354 -0.0021 0.1688 -0.0254 -0.0028 -0.0005 -0.2089 0.0031 0.1502 0.1365 -0.0116 0.0070 -0.0117 -0.0875 0.0286 -0.0521 0.0403 0.0287 -0.0106 -0.0245 0.0290 0.0528 -0.0114 0.0908 -0.0275 0.0049 -0.0333 -0.0214 -0.0054 -0.0217 0.0144 0.0355 0.0024 -0.0154 1496. (0.00044) RY ( 4) C 33 s( 11.56%)p 2.69( 31.08%)d 3.81( 44.03%) f 1.10( 12.73%)g 0.05( 0.60%) 0.0000 -0.0015 0.3376 -0.0346 0.0195 0.0071 -0.0025 0.0151 0.3252 0.1635 -0.0444 -0.0025 0.0763 0.0648 -0.0010 -0.0053 -0.3935 -0.1056 0.0008 -0.1243 0.1020 0.0265 -0.0745 -0.1795 -0.0011 0.2466 0.5014 0.0091 0.0766 0.1856 -0.0028 -0.1149 -0.0986 0.0219 -0.0205 -0.0141 0.0201 -0.0332 0.0888 0.0137 0.1719 -0.0749 -0.2671 0.0742 -0.0381 0.0201 -0.0551 -0.0140 -0.0041 0.0169 0.0248 0.0389 -0.0356 -0.0422 0.0063 0.0117 0.0183 1497. (0.00027) RY ( 5) C 33 s( 6.21%)p 5.31( 32.97%)d 6.67( 41.41%) f 2.88( 17.91%)g 0.24( 1.50%) 0.0000 -0.0024 0.2463 -0.0315 0.0112 -0.0187 -0.0005 -0.0026 0.0434 0.1858 0.0278 -0.0006 0.0513 0.0211 -0.0152 -0.0316 -0.5229 0.0073 0.1215 0.0899 -0.0738 -0.0014 0.3519 -0.0324 -0.0004 -0.0176 -0.2702 0.0054 -0.0117 -0.2649 -0.0094 0.3543 -0.0782 -0.0159 0.2056 -0.0929 -0.1338 0.0934 -0.0489 0.0048 -0.2611 0.0734 -0.0131 -0.0090 0.1123 -0.0286 0.1072 -0.0204 -0.0392 -0.0942 -0.0408 0.0123 0.0356 0.0213 -0.0083 -0.0033 -0.0310 1498. (0.00025) RY ( 6) C 33 s( 5.10%)p 3.77( 19.21%)d11.57( 58.97%) f 3.05( 15.54%)g 0.23( 1.17%) 0.0000 -0.0007 0.2254 0.0024 0.0125 -0.0021 0.0008 0.0188 0.3535 0.1656 -0.0467 0.0032 0.1095 0.1340 -0.0145 0.0133 -0.0598 0.0055 -0.0569 -0.0319 0.4153 0.0130 -0.0061 0.2752 -0.0186 -0.2861 -0.3871 -0.0394 0.0080 0.0588 0.0028 -0.3209 -0.0015 0.0122 -0.2183 0.0506 0.1219 -0.0432 0.0071 -0.0448 -0.1149 0.0407 0.1142 -0.0720 0.0217 -0.0212 -0.2269 0.0312 0.0345 0.0677 0.0159 -0.0330 0.0335 0.0300 -0.0215 -0.0137 0.0441 1499. (0.00018) RY ( 7) C 33 s( 2.57%)p13.99( 36.02%)d19.00( 48.91%) f 3.98( 10.26%)g 0.87( 2.23%) 0.0000 0.0087 0.1469 0.0026 -0.0582 0.0264 -0.0013 0.0022 0.0703 -0.5085 -0.0636 -0.0049 0.0312 -0.2517 0.0049 -0.0125 0.1080 -0.1283 0.0053 -0.2033 0.4088 0.0528 0.0503 -0.1300 0.0551 -0.0447 -0.1360 0.0344 -0.0812 0.2509 0.0175 0.3162 -0.2384 0.0844 0.2308 0.0134 0.1522 -0.0065 0.1301 -0.0277 -0.0207 -0.0076 -0.0505 -0.0146 -0.0044 0.0160 0.0666 0.0171 -0.1150 -0.0834 -0.0396 -0.0114 -0.0090 0.0012 -0.0177 0.0023 0.0050 1500. (0.00008) RY ( 8) C 33 s( 0.33%)p60.51( 19.85%)d99.99( 69.49%) f28.11( 9.22%)g 3.37( 1.11%) 1501. (0.00008) RY ( 9) C 33 s( 8.17%)p 1.26( 10.33%)d 7.45( 60.89%) f 2.31( 18.88%)g 0.21( 1.72%) 1502. (0.00005) RY (10) C 33 s( 2.12%)p 5.31( 11.27%)d26.27( 55.78%) f14.01( 29.75%)g 0.51( 1.08%) 1503. (0.00004) RY (11) C 33 s( 5.99%)p 1.33( 7.94%)d 7.07( 42.40%) f 6.89( 41.31%)g 0.39( 2.35%) 1504. (0.00003) RY (12) C 33 s( 0.13%)p99.99( 36.11%)d99.99( 40.53%) f99.99( 22.05%)g 9.23( 1.18%) 1505. (0.00002) RY (13) C 33 s( 12.79%)p 2.00( 25.63%)d 3.71( 47.45%) f 1.03( 13.20%)g 0.07( 0.93%) 1506. (0.00002) RY (14) C 33 s( 7.42%)p 3.52( 26.13%)d 5.40( 40.07%) f 3.05( 22.64%)g 0.50( 3.72%) 1507. (0.00002) RY (15) C 33 s( 1.31%)p17.96( 23.50%)d30.94( 40.48%) f22.81( 29.84%)g 3.73( 4.88%) 1508. (0.00001) RY (16) C 33 s( 7.71%)p 0.87( 6.72%)d 3.54( 27.28%) f 6.38( 49.24%)g 1.17( 9.05%) 1509. (0.00001) RY (17) C 33 s( 1.54%)p16.69( 25.79%)d24.14( 37.30%) f21.63( 33.42%)g 1.26( 1.95%) 1510. (0.00001) RY (18) C 33 s( 0.52%)p46.80( 24.14%)d65.96( 34.02%) f72.35( 37.32%)g 7.76( 4.00%) 1511. (0.00001) RY (19) C 33 s( 8.89%)p 1.67( 14.85%)d 4.81( 42.81%) f 2.99( 26.59%)g 0.77( 6.86%) 1512. (0.00000) RY (20) C 33 s( 27.91%)p 0.40( 11.08%)d 0.22( 6.24%) f 1.34( 37.26%)g 0.63( 17.52%) 1513. (0.00000) RY (21) C 33 s( 23.53%)p 0.08( 1.83%)d 0.57( 13.40%) f 1.05( 24.80%)g 1.55( 36.45%) 1514. (0.00000) RY (22) C 33 s( 14.65%)p 0.39( 5.76%)d 1.94( 28.47%) f 1.60( 23.41%)g 1.89( 27.71%) 1515. (0.00000) RY (23) C 33 s( 6.35%)p 0.81( 5.13%)d 1.73( 10.99%) f 4.80( 30.48%)g 7.40( 47.04%) 1516. (0.00000) RY (24) C 33 s( 16.96%)p 1.26( 21.41%)d 0.63( 10.64%) f 1.96( 33.21%)g 1.05( 17.77%) 1517. (0.00000) RY (25) C 33 s( 8.84%)p 1.15( 10.20%)d 1.81( 16.01%) f 2.51( 22.16%)g 4.84( 42.80%) 1518. (0.00000) RY (26) C 33 s( 28.04%)p 0.27( 7.70%)d 0.63( 17.80%) f 1.43( 40.21%)g 0.22( 6.26%) 1519. (0.00000) RY (27) C 33 s( 12.32%)p 1.16( 14.25%)d 1.89( 23.25%) f 1.97( 24.25%)g 2.11( 25.94%) 1520. (0.00000) RY (28) C 33 s( 4.07%)p 5.09( 20.72%)d 8.08( 32.87%) f 5.76( 23.46%)g 4.64( 18.87%) 1521. (0.00000) RY (29) C 33 s( 3.29%)p 1.59( 5.25%)d 7.81( 25.71%) f17.41( 57.33%)g 2.56( 8.42%) 1522. (0.00000) RY (30) C 33 s( 33.50%)p 0.12( 3.99%)d 0.74( 24.93%) f 0.37( 12.54%)g 0.75( 25.04%) 1523. (0.00000) RY (31) C 33 s( 2.66%)p11.00( 29.21%)d12.28( 32.63%) f 5.77( 15.33%)g 7.59( 20.17%) 1524. (0.00000) RY (32) C 33 s( 9.04%)p 5.06( 45.77%)d 1.27( 11.44%) f 0.84( 7.59%)g 2.89( 26.15%) 1525. (0.00000) RY (33) C 33 s( 2.86%)p 6.54( 18.71%)d11.02( 31.51%) f 7.17( 20.51%)g 9.24( 26.41%) 1526. (0.00000) RY (34) C 33 s( 2.11%)p 5.05( 10.65%)d18.61( 39.22%) f18.34( 38.66%)g 4.44( 9.35%) 1527. (0.00000) RY (35) C 33 s( 0.61%)p14.00( 8.53%)d80.13( 48.81%) f39.20( 23.88%)g29.84( 18.18%) 1528. (0.00000) RY (36) C 33 s( 8.51%)p 3.79( 32.23%)d 4.53( 38.50%) f 1.58( 13.41%)g 0.86( 7.35%) 1529. (0.00000) RY (37) C 33 s( 23.90%)p 0.66( 15.79%)d 1.14( 27.33%) f 1.33( 31.78%)g 0.05( 1.19%) 1530. (0.00000) RY (38) C 33 s( 83.23%)p 0.01( 0.46%)d 0.05( 3.84%) f 0.09( 7.44%)g 0.06( 5.02%) 1531. (0.00000) RY (39) C 33 s( 2.65%)p 1.29( 3.41%)d 7.56( 20.05%) f 9.46( 25.08%)g18.41( 48.81%) 1532. (0.00000) RY (40) C 33 s( 2.65%)p 0.33( 0.87%)d 5.47( 14.51%) f 9.47( 25.12%)g21.44( 56.85%) 1533. (0.00000) RY (41) C 33 s( 7.33%)p 0.05( 0.38%)d 1.03( 7.58%) f 7.90( 57.88%)g 3.66( 26.83%) 1534. (0.00000) RY (42) C 33 s( 0.93%)p 8.76( 8.13%)d25.40( 23.58%) f44.55( 41.36%)g28.01( 26.00%) 1535. (0.00000) RY (43) C 33 s( 4.51%)p 0.39( 1.76%)d 1.89( 8.51%) f 8.74( 39.41%)g10.15( 45.80%) 1536. (0.00000) RY (44) C 33 s( 3.17%)p 3.88( 12.31%)d 5.35( 16.95%) f14.30( 45.32%)g 7.02( 22.25%) 1537. (0.00000) RY (45) C 33 s( 10.47%)p 0.12( 1.26%)d 2.54( 26.56%) f 3.54( 37.03%)g 2.36( 24.69%) 1538. (0.00000) RY (46) C 33 s( 9.27%)p 0.34( 3.20%)d 1.48( 13.71%) f 4.52( 41.90%)g 3.44( 31.92%) 1539. (0.00000) RY (47) C 33 s( 0.69%)p 3.20( 2.21%)d43.79( 30.27%) f71.43( 49.37%)g25.27( 17.46%) 1540. (0.00000) RY (48) C 33 s( 2.75%)p 3.48( 9.58%)d 4.64( 12.78%) f12.86( 35.40%)g14.35( 39.50%) 1541. (0.00000) RY (49) C 33 s( 2.91%)p 3.30( 9.61%)d 7.98( 23.26%) f10.87( 31.69%)g11.16( 32.53%) 1542. (0.00000) RY (50) C 33 s( 4.35%)p 0.49( 2.14%)d 4.59( 19.95%) f 7.79( 33.87%)g 9.13( 39.69%) 1543. (0.00000) RY (51) C 33 s( 2.57%)p 2.64( 6.78%)d 7.74( 19.87%) f15.81( 40.59%)g11.76( 30.19%) 1544. (0.00000) RY (52) C 33 s( 3.87%)p 4.32( 16.72%)d11.03( 42.73%) f 3.07( 11.91%)g 6.39( 24.76%) 1545. (0.00041) RY ( 1) H 34 s( 87.40%)p 0.12( 10.30%)d 0.02( 2.12%) f 0.00( 0.18%) -0.0020 0.9340 -0.0417 -0.0037 0.0862 0.0665 0.0757 -0.2095 0.0053 -0.0118 0.1748 0.1035 0.0096 0.0263 -0.0252 -0.0029 0.0143 0.1040 -0.0088 0.0501 -0.0014 -0.0774 -0.0161 -0.0133 0.0275 -0.0179 -0.0023 -0.0148 0.0151 0.0076 1546. (0.00019) RY ( 2) H 34 s( 9.69%)p 6.02( 58.38%)d 3.21( 31.06%) f 0.09( 0.87%) -0.0008 0.2212 0.2190 0.0055 0.3663 -0.0016 -0.0359 0.5509 0.2399 -0.1228 -0.2492 -0.0844 0.0551 -0.3014 -0.0001 0.0432 -0.0052 -0.2268 0.0202 -0.3706 0.0750 0.1479 -0.0352 0.0344 -0.0135 0.0019 0.0094 0.0418 0.0687 0.0270 1547. (0.00014) RY ( 3) H 34 s( 6.49%)p 7.40( 47.99%)d 6.43( 41.72%) f 0.58( 3.80%) -0.0027 0.1048 0.2276 0.0457 -0.0424 -0.1944 0.0587 -0.2869 -0.0059 0.0775 -0.5598 -0.1632 0.0924 0.1486 -0.0301 0.5014 -0.0392 -0.2703 0.0176 0.2553 -0.0029 0.0434 -0.0291 0.1014 -0.0474 0.0193 -0.0819 0.1168 -0.0674 -0.0140 1548. (0.00012) RY ( 4) H 34 s( 64.21%)p 0.32( 20.25%)d 0.23( 14.54%) f 0.02( 1.00%) 0.0024 0.0509 0.7997 0.0044 -0.2046 -0.1881 -0.0298 -0.0053 -0.1485 -0.0315 0.0729 -0.2687 -0.1543 -0.0841 0.0084 -0.2814 0.0323 0.2087 -0.0153 0.0481 0.0114 -0.1085 0.0028 -0.0589 0.0407 -0.0083 0.0161 -0.0637 -0.0209 0.0025 1549. (0.00004) RY ( 5) H 34 s( 12.43%)p 5.99( 74.44%)d 0.97( 12.05%) f 0.09( 1.08%) 1550. (0.00002) RY ( 6) H 34 s( 0.93%)p80.19( 74.58%)d21.80( 20.28%) f 4.53( 4.21%) 1551. (0.00002) RY ( 7) H 34 s( 2.91%)p18.75( 54.59%)d13.93( 40.57%) f 0.66( 1.93%) 1552. (0.00001) RY ( 8) H 34 s( 4.19%)p12.87( 53.89%)d 8.28( 34.68%) f 1.73( 7.24%) 1553. (0.00001) RY ( 9) H 34 s( 2.17%)p12.49( 27.06%)d29.21( 63.32%) f 3.44( 7.45%) 1554. (0.00000) RY (10) H 34 s( 1.87%)p24.00( 44.84%)d25.11( 46.92%) f 3.40( 6.36%) 1555. (0.00000) RY (11) H 34 s( 13.05%)p 4.59( 59.90%)d 1.97( 25.75%) f 0.10( 1.30%) 1556. (0.00000) RY (12) H 34 s( 2.38%)p 8.87( 21.08%)d30.95( 73.54%) f 1.27( 3.01%) 1557. (0.00000) RY (13) H 34 s( 3.91%)p 6.77( 26.50%)d 3.32( 13.01%) f14.46( 56.58%) 1558. (0.00000) RY (14) H 34 s( 0.53%)p55.40( 29.57%)d22.90( 12.22%) f99.99( 57.68%) 1559. (0.00000) RY (15) H 34 s( 1.38%)p25.90( 35.61%)d11.66( 16.03%) f34.17( 46.99%) 1560. (0.00000) RY (16) H 34 s( 4.33%)p 6.31( 27.33%)d 3.63( 15.74%) f12.14( 52.61%) 1561. (0.00000) RY (17) H 34 s( 1.71%)p24.35( 41.59%)d16.85( 28.78%) f16.34( 27.92%) 1562. (0.00000) RY (18) H 34 s( 18.91%)p 1.12( 21.11%)d 1.95( 36.80%) f 1.23( 23.18%) 1563. (0.00000) RY (19) H 34 s( 27.42%)p 1.16( 31.90%)d 0.55( 15.19%) f 0.93( 25.49%) 1564. (0.00000) RY (20) H 34 s( 25.68%)p 1.54( 39.51%)d 1.07( 27.49%) f 0.29( 7.32%) 1565. (0.00000) RY (21) H 34 s( 0.82%)p42.69( 35.04%)d43.61( 35.79%) f34.54( 28.35%) 1566. (0.00000) RY (22) H 34 s( 0.04%)p17.95( 0.77%)d99.99( 61.01%) f99.99( 38.18%) 1567. (0.00000) RY (23) H 34 s( 0.48%)p 5.31( 2.55%)d99.99( 76.55%) f42.51( 20.42%) 1568. (0.00000) RY (24) H 34 s( 0.33%)p 3.03( 1.01%)d99.99( 81.03%) f52.92( 17.63%) 1569. (0.00000) RY (25) H 34 s( 0.06%)p99.99( 11.99%)d99.99( 65.73%) f99.99( 22.22%) 1570. (0.00000) RY (26) H 34 s( 2.99%)p 2.80( 8.38%)d 5.23( 15.64%) f24.43( 73.00%) 1571. (0.00000) RY (27) H 34 s( 0.08%)p99.99( 8.67%)d99.99( 31.96%) f99.99( 59.29%) 1572. (0.00000) RY (28) H 34 s( 1.65%)p 1.92( 3.17%)d21.10( 34.85%) f36.51( 60.32%) 1573. (0.00000) RY (29) H 34 s( 2.03%)p13.78( 27.95%)d12.63( 25.62%) f21.89( 44.40%) 1574. (0.00038) RY ( 1) H 35 s( 80.35%)p 0.21( 16.84%)d 0.03( 2.48%) f 0.00( 0.33%) -0.0063 0.8961 -0.0219 -0.0045 0.0356 0.1350 0.0726 0.2959 0.0770 0.0533 0.1628 0.1443 -0.0002 0.0652 -0.0015 0.0744 0.0029 -0.1057 0.0115 -0.0111 -0.0352 -0.0444 -0.0192 -0.0184 0.0013 0.0366 -0.0250 0.0057 -0.0021 0.0309 1575. (0.00015) RY ( 2) H 35 s( 10.05%)p 5.52( 55.43%)d 3.29( 33.05%) f 0.15( 1.47%) -0.0004 -0.0285 0.3156 0.0095 -0.6902 -0.1729 0.1652 0.1050 0.0278 -0.0593 -0.0090 -0.0645 -0.0342 0.4817 -0.0595 0.1500 -0.0073 -0.0461 0.0124 0.2295 -0.0150 -0.1311 -0.0006 0.0026 0.0242 0.0045 -0.0103 -0.0257 0.0869 -0.0762 1576. (0.00013) RY ( 3) H 35 s( 6.34%)p 6.74( 42.72%)d 7.46( 47.30%) f 0.57( 3.63%) -0.0020 0.1793 0.1717 0.0423 0.0872 0.0197 0.0360 0.0681 -0.1851 0.0234 -0.5829 -0.0441 0.1918 0.0745 0.0149 0.0213 -0.0118 0.6796 -0.0537 -0.0012 -0.0264 0.0107 -0.0322 0.1160 -0.0194 -0.0053 0.1403 -0.0486 0.0202 0.0051 1577. (0.00009) RY ( 4) H 35 s( 70.18%)p 0.13( 9.08%)d 0.27( 19.10%) f 0.02( 1.64%) 1578. (0.00003) RY ( 5) H 35 s( 3.50%)p25.25( 88.25%)d 2.01( 7.02%) f 0.35( 1.23%) 1579. (0.00001) RY ( 6) H 35 s( 7.33%)p 7.67( 56.29%)d 4.81( 35.26%) f 0.15( 1.11%) 1580. (0.00001) RY ( 7) H 35 s( 1.55%)p32.92( 50.95%)d28.05( 43.42%) f 2.63( 4.08%) 1581. (0.00001) RY ( 8) H 35 s( 5.52%)p12.89( 71.09%)d 3.93( 21.65%) f 0.32( 1.75%) 1582. (0.00001) RY ( 9) H 35 s( 15.28%)p 1.92( 29.32%)d 3.31( 50.59%) f 0.31( 4.81%) 1583. (0.00000) RY (10) H 35 s( 3.88%)p 7.84( 30.40%)d13.77( 53.40%) f 3.18( 12.33%) 1584. (0.00000) RY (11) H 35 s( 3.48%)p17.74( 61.70%)d 8.32( 28.92%) f 1.70( 5.90%) 1585. (0.00000) RY (12) H 35 s( 0.82%)p39.58( 32.35%)d29.08( 23.77%) f52.67( 43.06%) 1586. (0.00000) RY (13) H 35 s( 0.30%)p57.95( 17.13%)d46.66( 13.79%) f99.99( 68.79%) 1587. (0.00000) RY (14) H 35 s( 1.88%)p15.50( 29.15%)d10.86( 20.41%) f25.82( 48.56%) 1588. (0.00000) RY (15) H 35 s( 0.49%)p43.58( 21.55%)d25.06( 12.39%) f99.99( 65.56%) 1589. (0.00000) RY (16) H 35 s( 10.61%)p 1.41( 14.98%)d 1.51( 15.99%) f 5.51( 58.42%) 1590. (0.00000) RY (17) H 35 s( 14.78%)p 2.36( 34.91%)d 1.61( 23.76%) f 1.80( 26.56%) 1591. (0.00000) RY (18) H 35 s( 26.25%)p 1.00( 26.16%)d 1.22( 32.16%) f 0.59( 15.44%) 1592. (0.00000) RY (19) H 35 s( 1.68%)p33.91( 57.12%)d13.37( 22.52%) f11.09( 18.68%) 1593. (0.00000) RY (20) H 35 s( 13.58%)p 4.05( 54.97%)d 2.02( 27.36%) f 0.30( 4.10%) 1594. (0.00000) RY (21) H 35 s( 19.37%)p 1.57( 30.47%)d 1.97( 38.24%) f 0.62( 11.92%) 1595. (0.00000) RY (22) H 35 s( 0.37%)p58.31( 21.50%)d99.99( 62.37%) f42.75( 15.76%) 1596. (0.00000) RY (23) H 35 s( 0.05%)p99.99( 7.75%)d99.99( 85.41%) f99.99( 6.79%) 1597. (0.00000) RY (24) H 35 s( 0.18%)p11.49( 2.02%)d99.99( 74.75%) f99.99( 23.05%) 1598. (0.00000) RY (25) H 35 s( 0.05%)p99.99( 11.58%)d99.99( 33.29%) f99.99( 55.08%) 1599. (0.00000) RY (26) H 35 s( 0.40%)p 9.34( 3.70%)d75.18( 29.76%) f99.99( 66.15%) 1600. (0.00000) RY (27) H 35 s( 0.07%)p14.80( 1.01%)d99.99( 72.03%) f99.99( 26.89%) 1601. (0.00000) RY (28) H 35 s( 1.26%)p 2.62( 3.30%)d40.32( 50.75%) f35.52( 44.70%) 1602. (0.00000) RY (29) H 35 s( 0.52%)p34.98( 18.21%)d36.61( 19.06%) f99.99( 62.21%) 1603. (0.00113) RY ( 1) C 36 s( 0.04%)p99.99( 88.29%)d99.99( 10.59%) f19.47( 0.86%)g 4.90( 0.22%) 0.0000 0.0008 0.0173 -0.0030 0.0023 -0.0114 0.0007 0.0169 -0.8843 0.2282 -0.0072 -0.0014 0.1655 -0.1114 0.0166 -0.0001 -0.0870 0.0296 0.0041 0.1644 0.1799 0.0074 0.1102 0.1177 0.0201 -0.0855 0.0239 0.0133 0.0651 -0.0126 0.0061 0.0467 0.0731 0.0044 0.0009 0.0088 -0.0331 0.0243 -0.0023 0.0079 -0.0214 0.0138 -0.0377 0.0539 0.0235 -0.0351 0.0032 0.0056 0.0042 -0.0087 0.0196 -0.0017 0.0180 -0.0231 0.0079 -0.0189 -0.0204 1604. (0.00089) RY ( 2) C 36 s( 21.81%)p 2.94( 64.04%)d 0.55( 12.03%) f 0.09( 1.95%)g 0.01( 0.17%) 0.0000 0.0002 0.4667 -0.0003 0.0151 -0.0081 -0.0006 0.0099 0.0036 0.2397 -0.0114 -0.0096 -0.6975 -0.2050 -0.0007 -0.0205 0.2260 -0.0451 0.0199 0.2295 -0.0076 0.0307 0.0554 0.1577 0.0013 0.0530 -0.0818 0.0084 0.0174 -0.0729 0.0031 -0.0120 -0.1527 0.0076 -0.0109 -0.0200 -0.0659 0.0274 0.0896 -0.0291 -0.0034 0.0034 -0.0416 0.0479 -0.0134 -0.0266 -0.0016 -0.0085 -0.0221 -0.0056 0.0012 -0.0162 0.0113 -0.0176 0.0145 -0.0107 -0.0133 1605. (0.00075) RY ( 3) C 36 s( 25.19%)p 2.13( 53.75%)d 0.70( 17.72%) f 0.12( 3.04%)g 0.01( 0.30%) 0.0000 0.0019 0.5019 0.0015 0.0057 0.0014 -0.0007 -0.0033 0.2434 0.1813 0.0063 -0.0194 0.2136 -0.1666 0.0440 0.0053 -0.6059 -0.0480 -0.0120 0.0883 -0.0461 0.0166 0.0518 0.0340 0.0058 -0.1078 0.0434 0.0171 0.0725 0.1976 0.0005 0.2735 0.1710 0.0310 -0.0348 0.0623 -0.0057 0.0150 -0.0566 0.0651 -0.0495 0.0336 -0.0034 0.0139 -0.0062 -0.0028 -0.1086 0.0447 0.0304 0.0140 0.0335 0.0098 0.0158 -0.0147 -0.0085 0.0104 -0.0044 1606. (0.00032) RY ( 4) C 36 s( 28.40%)p 1.28( 36.31%)d 0.99( 28.02%) f 0.22( 6.14%)g 0.04( 1.13%) 0.0000 -0.0023 0.5292 0.0140 -0.0610 0.0063 0.0001 0.0048 -0.0154 -0.2950 -0.0491 0.0253 0.2564 0.3076 -0.0334 0.0197 0.2962 0.1491 -0.0300 -0.0353 0.0605 0.0181 -0.1591 0.2688 -0.0007 -0.2962 0.0606 0.0825 0.1687 -0.0298 -0.0502 -0.2146 0.0349 0.0059 0.0182 -0.0045 -0.0909 0.0269 -0.1208 -0.0104 0.1275 -0.0379 -0.0958 0.0450 0.0665 -0.0235 0.0569 0.0166 0.0338 -0.0196 -0.0461 0.0553 -0.0426 0.0290 0.0397 -0.0134 0.0124 1607. (0.00012) RY ( 5) C 36 s( 1.12%)p50.44( 56.69%)d29.69( 33.38%) f 6.91( 7.77%)g 0.92( 1.04%) 0.0000 0.0082 0.0874 0.0448 -0.0387 0.0006 0.0054 -0.0007 -0.1708 -0.3979 -0.0160 -0.0012 -0.3542 0.0944 -0.0274 -0.0147 -0.4891 -0.0640 0.0226 0.0237 0.0061 -0.0455 0.0491 -0.3641 0.0336 -0.1151 0.0214 0.0563 0.1149 -0.2732 -0.0042 -0.2878 0.0830 -0.0222 0.0404 -0.0207 0.0528 -0.0364 -0.0671 -0.0479 0.1088 -0.0366 0.1214 -0.0643 -0.0260 0.0257 0.1730 -0.0378 0.0418 -0.0129 -0.0099 0.0608 -0.0423 0.0086 0.0434 -0.0303 0.0037 1608. (0.00008) RY ( 6) C 36 s( 2.66%)p 8.28( 22.03%)d25.28( 67.25%) f 2.89( 7.69%)g 0.14( 0.37%) 1609. (0.00007) RY ( 7) C 36 s( 3.19%)p10.83( 34.50%)d17.28( 55.07%) f 2.11( 6.74%)g 0.16( 0.50%) 1610. (0.00005) RY ( 8) C 36 s( 2.64%)p10.06( 26.55%)d 9.74( 25.72%) f16.59( 43.80%)g 0.49( 1.30%) 1611. (0.00004) RY ( 9) C 36 s( 0.45%)p19.07( 8.66%)d99.99( 79.75%) f20.88( 9.49%)g 3.63( 1.65%) 1612. (0.00003) RY (10) C 36 s( 3.16%)p 6.50( 20.54%)d20.47( 64.69%) f 3.35( 10.57%)g 0.33( 1.04%) 1613. (0.00002) RY (11) C 36 s( 0.17%)p99.99( 20.39%)d99.99( 41.38%) f99.99( 37.34%)g 4.13( 0.72%) 1614. (0.00002) RY (12) C 36 s( 15.63%)p 1.81( 28.30%)d 1.43( 22.33%) f 1.62( 25.37%)g 0.54( 8.37%) 1615. (0.00001) RY (13) C 36 s( 10.15%)p 2.17( 22.05%)d 5.51( 55.99%) f 1.00( 10.19%)g 0.16( 1.62%) 1616. (0.00001) RY (14) C 36 s( 2.70%)p11.05( 29.88%)d 9.13( 24.67%) f14.16( 38.28%)g 1.65( 4.46%) 1617. (0.00001) RY (15) C 36 s( 0.96%)p15.04( 14.43%)d60.05( 57.62%) f24.60( 23.61%)g 3.52( 3.38%) 1618. (0.00001) RY (16) C 36 s( 25.49%)p 0.54( 13.73%)d 1.20( 30.55%) f 1.05( 26.70%)g 0.14( 3.52%) 1619. (0.00000) RY (17) C 36 s( 33.68%)p 0.28( 9.30%)d 0.77( 26.06%) f 0.91( 30.68%)g 0.01( 0.28%) 1620. (0.00000) RY (18) C 36 s( 3.69%)p 3.26( 12.06%)d 7.80( 28.83%) f12.38( 45.75%)g 2.62( 9.66%) 1621. (0.00000) RY (19) C 36 s( 11.34%)p 0.60( 6.78%)d 2.61( 29.57%) f 1.50( 17.05%)g 3.11( 35.26%) 1622. (0.00000) RY (20) C 36 s( 5.53%)p 5.86( 32.45%)d 4.93( 27.25%) f 3.37( 18.66%)g 2.91( 16.11%) 1623. (0.00000) RY (21) C 36 s( 3.57%)p 1.70( 6.09%)d 6.35( 22.69%) f 8.42( 30.10%)g10.50( 37.54%) 1624. (0.00000) RY (22) C 36 s( 21.82%)p 0.23( 5.05%)d 1.09( 23.88%) f 0.52( 11.34%)g 1.74( 37.90%) 1625. (0.00000) RY (23) C 36 s( 7.00%)p 2.66( 18.60%)d 1.49( 10.43%) f 3.31( 23.18%)g 5.83( 40.80%) 1626. (0.00000) RY (24) C 36 s( 11.73%)p 2.54( 29.84%)d 1.84( 21.55%) f 1.17( 13.67%)g 1.98( 23.21%) 1627. (0.00000) RY (25) C 36 s( 12.92%)p 1.12( 14.43%)d 1.20( 15.48%) f 2.42( 31.24%)g 2.01( 25.93%) 1628. (0.00000) RY (26) C 36 s( 2.49%)p 5.37( 13.36%)d16.01( 39.87%) f 8.82( 21.95%)g 8.97( 22.33%) 1629. (0.00000) RY (27) C 36 s( 16.76%)p 0.61( 10.27%)d 1.35( 22.57%) f 1.52( 25.46%)g 1.49( 24.93%) 1630. (0.00000) RY (28) C 36 s( 11.23%)p 0.19( 2.14%)d 1.54( 17.30%) f 2.17( 24.34%)g 4.00( 44.99%) 1631. (0.00000) RY (29) C 36 s( 2.92%)p 4.06( 11.87%)d11.13( 32.55%) f12.04( 35.20%)g 5.97( 17.45%) 1632. (0.00000) RY (30) C 36 s( 1.87%)p 7.67( 14.38%)d12.58( 23.57%) f18.45( 34.57%)g13.66( 25.60%) 1633. (0.00000) RY (31) C 36 s( 3.33%)p 5.08( 16.90%)d11.27( 37.51%) f 8.25( 27.44%)g 4.45( 14.82%) 1634. (0.00000) RY (32) C 36 s( 15.69%)p 0.95( 14.84%)d 1.91( 30.00%) f 1.81( 28.46%)g 0.70( 11.00%) 1635. (0.00000) RY (33) C 36 s( 2.60%)p 3.84( 9.97%)d10.71( 27.84%) f20.61( 53.56%)g 2.32( 6.02%) 1636. (0.00000) RY (34) C 36 s( 13.08%)p 1.34( 17.53%)d 2.57( 33.56%) f 2.11( 27.64%)g 0.63( 8.19%) 1637. (0.00000) RY (35) C 36 s( 7.79%)p 0.83( 6.47%)d 3.95( 30.81%) f 5.31( 41.36%)g 1.74( 13.57%) 1638. (0.00000) RY (36) C 36 s( 1.98%)p 8.13( 16.13%)d28.42( 56.37%) f 7.26( 14.40%)g 5.60( 11.11%) 1639. (0.00000) RY (37) C 36 s( 2.32%)p 7.41( 17.18%)d11.55( 26.77%) f11.60( 26.88%)g11.58( 26.85%) 1640. (0.00000) RY (38) C 36 s( 12.81%)p 0.48( 6.15%)d 2.70( 34.65%) f 3.29( 42.11%)g 0.33( 4.27%) 1641. (0.00000) RY (39) C 36 s( 52.78%)p 0.00( 0.24%)d 0.12( 6.11%) f 0.49( 26.06%)g 0.28( 14.80%) 1642. (0.00000) RY (40) C 36 s( 17.11%)p 0.19( 3.31%)d 0.69( 11.86%) f 3.24( 55.35%)g 0.72( 12.36%) 1643. (0.00000) RY (41) C 36 s( 3.38%)p 0.52( 1.76%)d11.16( 37.74%) f11.29( 38.18%)g 5.60( 18.93%) 1644. (0.00000) RY (42) C 36 s( 16.58%)p 0.09( 1.54%)d 0.64( 10.61%) f 0.87( 14.40%)g 3.43( 56.87%) 1645. (0.00000) RY (43) C 36 s( 0.94%)p 5.19( 4.85%)d 6.41( 6.00%) f75.13( 70.29%)g19.16( 17.92%) 1646. (0.00000) RY (44) C 36 s( 9.19%)p 0.12( 1.14%)d 1.12( 10.28%) f 6.23( 57.29%)g 2.40( 22.10%) 1647. (0.00000) RY (45) C 36 s( 4.02%)p 1.00( 4.03%)d 6.36( 25.53%) f 9.00( 36.16%)g 7.54( 30.27%) 1648. (0.00000) RY (46) C 36 s( 0.52%)p14.79( 7.72%)d19.71( 10.29%) f99.99( 53.16%)g54.20( 28.30%) 1649. (0.00000) RY (47) C 36 s( 11.22%)p 0.48( 5.35%)d 0.94( 10.60%) f 2.84( 31.85%)g 3.65( 40.98%) 1650. (0.00000) RY (48) C 36 s( 16.59%)p 0.16( 2.73%)d 1.68( 27.79%) f 1.47( 24.36%)g 1.72( 28.52%) 1651. (0.00000) RY (49) C 36 s( 4.47%)p 3.83( 17.10%)d 3.51( 15.71%) f 4.85( 21.66%)g 9.19( 41.07%) 1652. (0.00000) RY (50) C 36 s( 1.91%)p 4.30( 8.20%)d26.39( 50.34%) f 4.35( 8.30%)g16.38( 31.25%) 1653. (0.00000) RY (51) C 36 s( 1.98%)p 1.44( 2.85%)d 9.40( 18.65%) f11.55( 22.90%)g27.03( 53.61%) 1654. (0.00000) RY (52) C 36 s( 9.45%)p 0.82( 7.74%)d 1.29( 12.20%) f 5.85( 55.33%)g 1.62( 15.28%) 1655. (0.00048) RY ( 1) H 37 s( 89.65%)p 0.11( 9.60%)d 0.01( 0.64%) f 0.00( 0.10%) -0.0024 0.9468 0.0003 0.0026 0.1704 -0.0482 0.0664 -0.1640 -0.0958 -0.0490 -0.0079 -0.1465 0.0158 -0.0563 -0.0288 0.0019 0.0050 0.0345 -0.0071 -0.0202 0.0059 -0.0208 -0.0175 0.0071 0.0176 -0.0041 0.0021 0.0134 0.0124 0.0168 1656. (0.00015) RY ( 2) H 37 s( 0.01%)p99.99( 41.73%)d99.99( 54.68%) f99.99( 3.58%) 0.0000 0.0072 0.0004 -0.0070 0.3038 0.0172 -0.1683 0.3519 0.0703 -0.1875 -0.3173 -0.0091 0.1783 0.0390 0.0137 0.3093 -0.0170 -0.2867 0.0232 -0.6029 0.0369 -0.0367 -0.0123 0.0654 -0.0460 -0.0155 0.0065 0.0836 0.1185 -0.0899 1657. (0.00012) RY ( 3) H 37 s( 12.81%)p 1.59( 20.30%)d 4.68( 59.94%) f 0.54( 6.95%) -0.0002 -0.0540 0.3520 0.0358 0.0409 -0.1555 -0.0761 0.1762 -0.0839 -0.1080 0.2258 -0.1932 -0.1826 -0.2515 -0.0013 -0.5252 0.0212 0.2511 -0.0315 -0.3952 0.0275 -0.1974 -0.0041 -0.1218 0.0280 -0.0603 0.0483 -0.1471 0.1518 -0.0568 1658. (0.00005) RY ( 4) H 37 s( 41.62%)p 1.18( 49.16%)d 0.21( 8.74%) f 0.01( 0.48%) 1659. (0.00003) RY ( 5) H 37 s( 32.95%)p 1.44( 47.33%)d 0.52( 17.30%) f 0.07( 2.43%) 1660. (0.00001) RY ( 6) H 37 s( 2.05%)p32.56( 66.82%)d14.37( 29.49%) f 0.80( 1.63%) 1661. (0.00001) RY ( 7) H 37 s( 8.79%)p 8.08( 71.04%)d 2.11( 18.53%) f 0.19( 1.64%) 1662. (0.00000) RY ( 8) H 37 s( 12.99%)p 3.52( 45.78%)d 2.60( 33.83%) f 0.57( 7.40%) 1663. (0.00000) RY ( 9) H 37 s( 0.00%)p 1.00( 3.40%)d 7.69( 26.11%) f20.76( 70.49%) 1664. (0.00000) RY (10) H 37 s( 0.39%)p58.45( 22.72%)d53.50( 20.79%) f99.99( 56.10%) 1665. (0.00000) RY (11) H 37 s( 1.39%)p 9.03( 12.54%)d14.54( 20.18%) f47.49( 65.90%) 1666. (0.00000) RY (12) H 37 s( 3.08%)p14.14( 43.52%)d 7.13( 21.93%) f10.23( 31.47%) 1667. (0.00000) RY (13) H 37 s( 4.79%)p 9.06( 43.36%)d 4.23( 20.26%) f 6.60( 31.59%) 1668. (0.00000) RY (14) H 37 s( 1.61%)p15.47( 24.83%)d15.35( 24.64%) f30.46( 48.92%) 1669. (0.00000) RY (15) H 37 s( 20.26%)p 2.59( 52.38%)d 0.41( 8.32%) f 0.94( 19.03%) 1670. (0.00000) RY (16) H 37 s( 1.71%)p24.81( 42.31%)d18.27( 31.15%) f14.56( 24.83%) 1671. (0.00000) RY (17) H 37 s( 41.67%)p 0.64( 26.82%)d 0.30( 12.44%) f 0.46( 19.07%) 1672. (0.00000) RY (18) H 37 s( 1.58%)p33.06( 52.07%)d23.74( 37.39%) f 5.69( 8.96%) 1673. (0.00000) RY (19) H 37 s( 9.16%)p 3.09( 28.32%)d 5.79( 53.08%) f 1.03( 9.45%) 1674. (0.00000) RY (20) H 37 s( 7.18%)p 9.74( 69.93%)d 2.38( 17.10%) f 0.81( 5.79%) 1675. (0.00000) RY (21) H 37 s( 1.44%)p37.25( 53.81%)d28.68( 41.44%) f 2.29( 3.31%) 1676. (0.00000) RY (22) H 37 s( 1.35%)p16.47( 22.19%)d43.22( 58.21%) f13.55( 18.25%) 1677. (0.00000) RY (23) H 37 s( 3.08%)p12.19( 37.54%)d12.50( 38.51%) f 6.77( 20.87%) 1678. (0.00000) RY (24) H 37 s( 0.05%)p84.35( 4.57%)d99.99( 84.13%) f99.99( 11.24%) 1679. (0.00000) RY (25) H 37 s( 0.01%)p 1.00( 1.25%)d56.05( 70.26%) f22.72( 28.48%) 1680. (0.00000) RY (26) H 37 s( 0.02%)p65.85( 1.49%)d99.99( 67.91%) f99.99( 30.58%) 1681. (0.00000) RY (27) H 37 s( 0.06%)p27.49( 1.71%)d99.99( 40.55%) f99.99( 57.67%) 1682. (0.00000) RY (28) H 37 s( 0.06%)p39.06( 2.27%)d99.99( 19.13%) f99.99( 78.55%) 1683. (0.00000) RY (29) H 37 s( 0.32%)p 3.50( 1.14%)d99.99( 63.32%) f99.99( 35.22%) 1684. (0.00039) RY ( 1) H 38 s( 89.07%)p 0.12( 10.25%)d 0.01( 0.61%) f 0.00( 0.07%) -0.0008 0.9438 -0.0051 -0.0016 -0.2268 -0.0579 -0.0189 0.1796 0.0194 0.0494 -0.1050 -0.0253 -0.0247 0.0051 -0.0023 -0.0385 0.0024 -0.0638 -0.0052 -0.0036 -0.0008 -0.0199 0.0098 -0.0203 -0.0099 0.0012 -0.0027 0.0119 0.0000 -0.0017 1685. (0.00024) RY ( 2) H 38 s( 4.40%)p14.08( 61.94%)d 7.23( 31.81%) f 0.42( 1.85%) -0.0061 0.1983 0.0678 0.0075 0.7625 0.0513 -0.1133 0.1111 0.0062 0.0236 0.0800 0.0548 -0.0146 -0.1209 0.0228 0.5474 -0.0362 -0.0041 -0.0048 0.0057 0.0000 0.0429 0.0033 0.0235 0.1055 -0.0039 -0.0013 -0.0790 -0.0238 -0.0016 1686. (0.00015) RY ( 3) H 38 s( 10.19%)p 4.15( 42.26%)d 4.20( 42.80%) f 0.47( 4.75%) -0.0043 -0.0616 0.3115 -0.0325 -0.0758 -0.0154 0.0304 0.5666 -0.1113 -0.0767 0.2657 0.0310 -0.0698 -0.0308 -0.0059 -0.1090 0.0024 0.2496 -0.0357 0.3163 -0.0123 0.5007 -0.0245 0.1784 -0.0185 0.0448 0.1042 -0.0043 -0.0173 -0.0464 1687. (0.00007) RY ( 4) H 38 s( 79.82%)p 0.15( 11.87%)d 0.09( 7.25%) f 0.01( 1.07%) 1688. (0.00006) RY ( 5) H 38 s( 2.14%)p36.89( 79.07%)d 8.09( 17.35%) f 0.67( 1.44%) 1689. (0.00002) RY ( 6) H 38 s( 3.99%)p14.42( 57.61%)d 8.76( 35.00%) f 0.85( 3.40%) 1690. (0.00001) RY ( 7) H 38 s( 4.64%)p18.91( 87.70%)d 1.44( 6.69%) f 0.21( 0.96%) 1691. (0.00001) RY ( 8) H 38 s( 8.22%)p 5.54( 45.50%)d 5.34( 43.89%) f 0.29( 2.39%) 1692. (0.00001) RY ( 9) H 38 s( 3.68%)p 4.15( 15.26%)d19.73( 72.54%) f 2.32( 8.53%) 1693. (0.00000) RY (10) H 38 s( 0.09%)p82.03( 7.28%)d99.99( 19.81%) f99.99( 72.82%) 1694. (0.00000) RY (11) H 38 s( 0.24%)p40.12( 9.63%)d56.64( 13.60%) f99.99( 76.52%) 1695. (0.00000) RY (12) H 38 s( 0.67%)p81.03( 54.52%)d47.01( 31.63%) f19.57( 13.17%) 1696. (0.00000) RY (13) H 38 s( 0.10%)p99.99( 34.45%)d99.99( 19.29%) f99.99( 46.15%) 1697. (0.00000) RY (14) H 38 s( 0.29%)p40.50( 11.76%)d99.99( 39.07%) f99.99( 48.88%) 1698. (0.00000) RY (15) H 38 s( 0.21%)p69.61( 14.75%)d99.99( 47.18%) f99.99( 37.85%) 1699. (0.00000) RY (16) H 38 s( 3.28%)p18.66( 61.15%)d 3.97( 13.01%) f 6.89( 22.57%) 1700. (0.00000) RY (17) H 38 s( 1.07%)p41.74( 44.81%)d 7.71( 8.28%) f42.71( 45.84%) 1701. (0.00000) RY (18) H 38 s( 1.30%)p34.15( 44.49%)d22.61( 29.46%) f18.99( 24.74%) 1702. (0.00000) RY (19) H 38 s( 36.70%)p 0.46( 16.92%)d 1.23( 45.11%) f 0.03( 1.26%) 1703. (0.00000) RY (20) H 38 s( 6.50%)p 6.59( 42.81%)d 6.72( 43.63%) f 1.09( 7.06%) 1704. (0.00000) RY (21) H 38 s( 27.72%)p 0.91( 25.16%)d 1.29( 35.73%) f 0.41( 11.38%) 1705. (0.00000) RY (22) H 38 s( 1.65%)p24.63( 40.76%)d29.24( 48.39%) f 5.56( 9.20%) 1706. (0.00000) RY (23) H 38 s( 13.22%)p 3.99( 52.67%)d 2.17( 28.68%) f 0.41( 5.43%) 1707. (0.00000) RY (24) H 38 s( 0.22%)p 6.95( 1.50%)d99.99( 67.61%) f99.99( 30.68%) 1708. (0.00000) RY (25) H 38 s( 0.05%)p35.09( 1.74%)d99.99( 79.47%) f99.99( 18.73%) 1709. (0.00000) RY (26) H 38 s( 0.28%)p28.02( 7.71%)d99.99( 52.11%) f99.99( 39.91%) 1710. (0.00000) RY (27) H 38 s( 0.21%)p10.51( 2.23%)d99.99( 33.31%) f99.99( 64.25%) 1711. (0.00000) RY (28) H 38 s( 0.11%)p99.99( 12.12%)d99.99( 77.95%) f90.14( 9.82%) 1712. (0.00000) RY (29) H 38 s( 0.02%)p99.99( 2.00%)d99.99( 8.74%) f99.99( 89.24%) 1713. (0.00107) RY ( 1) H 39 s( 96.24%)p 0.04( 3.63%)d 0.00( 0.10%) f 0.00( 0.03%) 0.0007 0.9810 0.0046 0.0011 -0.1658 -0.0274 -0.0433 0.0616 -0.0008 0.0081 0.0471 0.0003 0.0102 -0.0121 0.0068 -0.0034 0.0000 -0.0111 0.0001 0.0245 0.0028 -0.0077 0.0006 -0.0011 0.0047 0.0052 -0.0022 -0.0037 0.0149 -0.0048 1714. (0.00024) RY ( 2) H 39 s( 0.48%)p99.99( 70.01%)d57.99( 27.83%) f 3.49( 1.67%) -0.0029 0.0599 0.0098 -0.0333 0.3729 0.0987 -0.0447 -0.4784 -0.0471 0.0467 0.5505 0.0994 -0.0547 -0.1004 0.0255 0.3223 -0.0204 0.1707 -0.0138 0.3583 -0.0192 0.0722 0.0050 -0.0584 -0.0277 0.0132 0.0283 0.0668 0.0836 0.0113 1715. (0.00017) RY ( 3) H 39 s( 12.47%)p 4.30( 53.56%)d 2.40( 29.96%) f 0.32( 4.01%) -0.0052 -0.0837 0.3426 -0.0164 -0.2666 0.0547 -0.0013 0.4384 0.0397 -0.0582 0.5116 -0.0271 -0.0441 0.2545 -0.0135 0.3778 -0.0198 0.1120 -0.0171 -0.2186 0.0214 -0.1744 0.0002 -0.0907 -0.0324 -0.0413 0.0816 0.0834 -0.1213 0.0278 1716. (0.00006) RY ( 4) H 39 s( 43.46%)p 0.41( 17.88%)d 0.83( 36.10%) f 0.06( 2.55%) 1717. (0.00004) RY ( 5) H 39 s( 39.54%)p 1.17( 46.33%)d 0.35( 13.66%) f 0.01( 0.47%) 1718. (0.00003) RY ( 6) H 39 s( 2.93%)p18.72( 54.83%)d12.81( 37.53%) f 1.61( 4.72%) 1719. (0.00002) RY ( 7) H 39 s( 3.95%)p15.78( 62.29%)d 6.94( 27.41%) f 1.61( 6.35%) 1720. (0.00001) RY ( 8) H 39 s( 7.15%)p 8.89( 63.51%)d 3.96( 28.29%) f 0.15( 1.05%) 1721. (0.00001) RY ( 9) H 39 s( 10.45%)p 7.90( 82.53%)d 0.59( 6.17%) f 0.08( 0.86%) 1722. (0.00000) RY (10) H 39 s( 1.90%)p10.97( 20.82%)d36.55( 69.36%) f 4.18( 7.93%) 1723. (0.00000) RY (11) H 39 s( 13.92%)p 1.78( 24.79%)d 4.23( 58.90%) f 0.17( 2.38%) 1724. (0.00000) RY (12) H 39 s( 0.40%)p63.64( 25.23%)d48.14( 19.09%) f99.99( 55.29%) 1725. (0.00000) RY (13) H 39 s( 0.75%)p65.62( 49.01%)d19.57( 14.62%) f47.71( 35.63%) 1726. (0.00000) RY (14) H 39 s( 1.63%)p10.67( 17.43%)d11.24( 18.35%) f38.32( 62.59%) 1727. (0.00000) RY (15) H 39 s( 4.27%)p 6.26( 26.72%)d 5.08( 21.71%) f11.08( 47.30%) 1728. (0.00000) RY (16) H 39 s( 0.17%)p99.99( 41.31%)d99.99( 21.19%) f99.99( 37.33%) 1729. (0.00000) RY (17) H 39 s( 8.28%)p 6.03( 49.97%)d 2.51( 20.81%) f 2.53( 20.93%) 1730. (0.00000) RY (18) H 39 s( 3.59%)p 7.54( 27.10%)d18.07( 64.94%) f 1.21( 4.37%) 1731. (0.00000) RY (19) H 39 s( 24.40%)p 1.60( 39.09%)d 0.49( 11.88%) f 1.01( 24.64%) 1732. (0.00000) RY (20) H 39 s( 17.03%)p 0.77( 13.11%)d 3.59( 61.19%) f 0.51( 8.66%) 1733. (0.00000) RY (21) H 39 s( 5.60%)p10.32( 57.74%)d 5.17( 28.95%) f 1.38( 7.71%) 1734. (0.00000) RY (22) H 39 s( 0.11%)p11.30( 1.26%)d99.99( 75.34%) f99.99( 23.30%) 1735. (0.00000) RY (23) H 39 s( 0.04%)p33.04( 1.36%)d99.99( 49.72%) f99.99( 48.88%) 1736. (0.00000) RY (24) H 39 s( 0.05%)p11.93( 0.62%)d99.99( 11.04%) f99.99( 88.29%) 1737. (0.00000) RY (25) H 39 s( 0.13%)p35.89( 4.65%)d99.99( 73.37%) f99.99( 21.85%) 1738. (0.00000) RY (26) H 39 s( 0.05%)p24.12( 1.11%)d99.99( 61.34%) f99.99( 37.51%) 1739. (0.00000) RY (27) H 39 s( 0.03%)p61.50( 1.83%)d99.99( 60.64%) f99.99( 37.50%) 1740. (0.00000) RY (28) H 39 s( 0.04%)p70.30( 2.62%)d99.99( 31.00%) f99.99( 66.34%) 1741. (0.00000) RY (29) H 39 s( 1.02%)p38.87( 39.60%)d19.15( 19.51%) f39.13( 39.86%) 1742. (0.00918) RY ( 1) S 40 s( 8.76%)p 0.11( 0.93%)d10.07( 88.18%) f 0.23( 1.98%)g 0.02( 0.15%) 0.0000 0.0000 -0.0192 0.2953 0.0005 -0.0015 0.0000 0.0001 -0.0001 0.0000 -0.0226 0.0442 0.0324 0.0049 -0.0005 0.0000 0.0023 0.0100 0.0018 0.0005 0.0000 0.0000 -0.0311 0.0385 0.0560 0.0085 -0.0009 -0.0048 0.0003 -0.0003 0.0000 -0.1726 0.0077 -0.0019 0.0007 -0.0148 0.0009 -0.0005 0.0001 -0.6781 -0.0151 -0.0101 0.0014 -0.6251 0.0234 -0.0117 0.0019 -0.0835 -0.0102 -0.0512 -0.0102 -0.0025 -0.0011 -0.0870 -0.0108 -0.0013 -0.0003 -0.0461 -0.0123 -0.0013 0.0000 0.0120 -0.0177 -0.0006 0.0119 -0.0003 -0.0113 0.0002 0.0285 0.0006 1743. (0.00537) RY ( 2) S 40 s( 0.00%)p 1.00( 21.87%)d 3.35( 73.19%) f 0.22( 4.72%)g 0.01( 0.22%) 0.0000 0.0000 -0.0003 0.0041 -0.0005 0.0003 0.0000 0.0000 0.0000 0.0000 0.0008 0.0114 0.0004 0.0001 -0.0001 0.0000 -0.1576 -0.4346 0.0696 0.0018 0.0003 0.0000 -0.0006 0.0017 0.0023 0.0003 -0.0001 0.3915 -0.0289 0.0209 -0.0011 -0.0154 -0.0005 -0.0003 0.0000 0.7584 0.0343 0.0203 -0.0021 -0.0191 -0.0013 -0.0003 0.0001 -0.0005 -0.0012 0.0007 -0.0001 -0.0003 0.0004 -0.0028 -0.0003 0.1601 0.0485 -0.0034 -0.0009 0.1086 0.0305 -0.0015 -0.0001 0.0784 0.0160 0.0003 -0.0001 0.0167 -0.0009 0.0441 0.0003 0.0009 0.0013 -0.0027 1744. (0.00177) RY ( 3) S 40 s( 5.58%)p 7.66( 42.75%)d 9.03( 50.38%) f 0.20( 1.09%)g 0.03( 0.19%) 0.0000 0.0000 0.0024 0.2360 0.0086 0.0022 -0.0032 0.0006 0.0001 0.0000 -0.0008 -0.5961 -0.0175 -0.0203 -0.0003 0.0000 -0.0023 -0.0132 0.0031 -0.0007 0.0000 0.0000 0.0102 0.2473 0.1004 -0.0022 0.0003 0.0397 0.0000 0.0008 -0.0004 0.1684 0.0619 -0.0004 -0.0048 -0.0071 0.0016 0.0001 0.0000 0.4875 -0.0361 0.0186 -0.0019 -0.4798 -0.0121 -0.0164 0.0049 -0.0593 -0.0077 -0.0133 -0.0164 -0.0017 -0.0011 0.0433 0.0425 0.0038 0.0032 0.0155 -0.0545 0.0039 0.0007 0.0024 -0.0147 -0.0007 0.0326 0.0006 -0.0076 0.0009 -0.0233 -0.0015 1745. (0.00162) RY ( 4) S 40 s( 0.02%)p99.99( 9.22%)d99.99( 87.87%) f99.99( 2.66%)g 9.05( 0.23%) 0.0000 0.0000 0.0001 0.0158 0.0009 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0007 -0.0213 -0.0013 -0.0006 0.0000 0.0000 0.0114 0.2611 -0.1513 0.0167 -0.0004 0.0000 0.0004 0.0168 0.0056 0.0002 0.0000 -0.7586 -0.0619 -0.0108 0.0100 -0.0146 0.0023 -0.0001 -0.0001 0.5457 0.0144 -0.0039 0.0023 0.0232 -0.0034 0.0007 0.0000 -0.0172 -0.0038 -0.0002 0.0001 -0.0008 -0.0001 -0.0037 -0.0013 0.1096 0.0497 0.0019 0.0007 -0.0502 -0.0386 0.0007 -0.0008 -0.0778 -0.0446 0.0005 -0.0006 0.0165 0.0007 0.0142 0.0012 -0.0373 -0.0006 0.0197 1746. (0.00054) RY ( 5) S 40 s( 3.88%)p 3.62( 14.03%)d20.73( 80.37%) f 0.40( 1.56%)g 0.04( 0.17%) 0.0000 0.0000 0.0186 0.1928 -0.0336 0.0105 0.0033 -0.0001 0.0001 0.0000 0.0626 -0.1143 0.1276 -0.0281 0.0009 0.0000 0.0014 -0.0026 0.0067 -0.0010 0.0001 0.0000 0.0239 0.3246 0.0156 -0.0026 -0.0013 0.0111 0.0020 0.0000 -0.0002 -0.8415 0.1504 -0.0479 0.0023 -0.0215 -0.0023 -0.0005 0.0002 0.1067 -0.0153 -0.0028 0.0028 0.2274 -0.0781 0.0238 -0.0002 0.0348 0.0142 -0.1056 0.0049 -0.0039 -0.0021 -0.0200 -0.0173 -0.0008 -0.0002 0.0209 0.0428 0.0013 0.0020 0.0049 -0.0023 -0.0007 -0.0272 -0.0012 0.0223 0.0014 0.0203 0.0001 1747. (0.00019) RY ( 6) S 40 s( 8.65%)p 8.00( 69.17%)d 1.79( 15.45%) f 0.73( 6.31%)g 0.05( 0.41%) 0.0000 0.0000 -0.0126 0.2864 0.0603 -0.0239 0.0094 0.0004 0.0002 0.0000 0.0049 -0.5125 -0.0481 -0.0146 0.0038 0.0000 -0.0006 0.0045 -0.0015 0.0006 -0.0001 0.0000 -0.0348 -0.4209 -0.4979 0.0085 0.0059 0.0010 -0.0076 0.0006 -0.0004 0.0184 0.1849 -0.0083 0.0055 0.0056 0.0012 0.0003 -0.0004 -0.2331 0.0230 -0.0372 -0.0075 0.2493 0.0254 0.0270 -0.0026 0.0514 -0.0680 0.0506 0.0154 -0.0007 0.0034 0.0686 -0.1014 -0.0007 -0.0012 0.1809 -0.0731 0.0043 -0.0015 -0.0351 0.0017 0.0013 -0.0258 0.0006 -0.0426 -0.0011 0.0206 0.0010 1748. (0.00015) RY ( 7) S 40 s( 7.39%)p 7.98( 58.98%)d 4.02( 29.74%) f 0.40( 2.95%)g 0.13( 0.93%) 0.0000 0.0000 -0.0054 0.2107 -0.1710 -0.0158 -0.0041 0.0007 0.0000 0.0000 -0.0117 -0.1176 0.6740 -0.0279 0.0033 0.0000 -0.0004 0.0150 0.0106 0.0006 -0.0003 0.0000 -0.0365 0.3212 0.1236 -0.0262 0.0000 0.0040 -0.0204 0.0035 0.0005 0.3181 -0.0703 -0.0257 -0.0032 0.0059 -0.0005 -0.0011 -0.0009 -0.2233 0.2210 0.0165 -0.0060 0.3017 -0.0095 0.0035 0.0049 -0.0823 0.0568 0.0776 0.0044 0.0019 0.0029 0.0279 0.1093 0.0025 -0.0074 0.0216 -0.0120 -0.0078 -0.0016 -0.0124 -0.0298 0.0028 0.0237 0.0002 -0.0526 -0.0032 -0.0702 0.0009 1749. (0.00009) RY ( 8) S 40 s( 0.03%)p99.99( 11.03%)d99.99( 72.30%) f99.99( 15.04%)g64.46( 1.61%) 1750. (0.00007) RY ( 9) S 40 s( 14.76%)p 1.62( 23.84%)d 2.76( 40.79%) f 1.21( 17.86%)g 0.19( 2.74%) 1751. (0.00006) RY (10) S 40 s( 0.37%)p95.56( 35.29%)d99.99( 46.42%) f41.34( 15.27%)g 7.19( 2.65%) 1752. (0.00002) RY (11) S 40 s( 15.93%)p 1.16( 18.52%)d 2.45( 39.11%) f 1.59( 25.28%)g 0.07( 1.15%) 1753. (0.00001) RY (12) S 40 s( 0.20%)p99.99( 44.90%)d99.99( 30.48%) f99.99( 24.17%)g 1.27( 0.26%) 1754. (0.00001) RY (13) S 40 s( 0.03%)p99.99( 25.34%)d99.99( 18.21%) f99.99( 54.77%)g61.57( 1.65%) 1755. (0.00000) RY (14) S 40 s( 1.32%)p 6.75( 8.90%)d 7.22( 9.52%) f17.99( 23.73%)g42.85( 56.53%) 1756. (0.00000) RY (15) S 40 s( 0.71%)p 9.44( 6.69%)d26.44( 18.73%) f54.35( 38.50%)g49.94( 35.37%) 1757. (0.00000) RY (16) S 40 s( 0.43%)p 6.80( 2.92%)d71.02( 30.46%) f49.14( 21.08%)g99.99( 45.11%) 1758. (0.00000) RY (17) S 40 s( 1.08%)p 4.35( 4.72%)d23.11( 25.05%) f46.15( 50.03%)g17.64( 19.12%) 1759. (0.00000) RY (18) S 40 s( 4.58%)p 0.68( 3.12%)d 4.85( 22.17%) f 7.86( 35.96%)g 7.47( 34.18%) 1760. (0.00000) RY (19) S 40 s( 2.36%)p 2.86( 6.76%)d20.45( 48.34%) f10.68( 25.24%)g 7.32( 17.29%) 1761. (0.00000) RY (20) S 40 s( 0.21%)p10.54( 2.17%)d99.99( 55.43%) f99.99( 28.65%)g65.95( 13.55%) 1762. (0.00000) RY (21) S 40 s( 3.74%)p 3.11( 11.62%)d 9.59( 35.86%) f 9.97( 37.26%)g 3.08( 11.53%) 1763. (0.00000) RY (22) S 40 s( 0.84%)p 6.89( 5.76%)d29.99( 25.06%) f61.26( 51.19%)g20.54( 17.16%) 1764. (0.00000) RY (23) S 40 s( 5.94%)p 4.38( 26.03%)d 2.68( 15.94%) f 2.59( 15.36%)g 6.18( 36.73%) 1765. (0.00000) RY (24) S 40 s( 4.51%)p 3.71( 16.75%)d 3.69( 16.66%) f 5.61( 25.31%)g 8.15( 36.77%) 1766. (0.00000) RY (25) S 40 s( 0.41%)p94.53( 38.75%)d36.12( 14.81%) f62.56( 25.65%)g49.74( 20.39%) 1767. (0.00000) RY (26) S 40 s( 7.43%)p 2.03( 15.11%)d 3.21( 23.83%) f 5.65( 42.02%)g 1.56( 11.61%) 1768. (0.00000) RY (27) S 40 s( 1.87%)p14.67( 27.35%)d 9.11( 17.00%) f14.27( 26.61%)g14.57( 27.17%) 1769. (0.00000) RY (28) S 40 s( 4.50%)p 1.92( 8.64%)d 4.26( 19.14%) f 9.72( 43.71%)g 5.34( 24.01%) 1770. (0.00000) RY (29) S 40 s( 7.74%)p 2.00( 15.46%)d 3.28( 25.39%) f 5.50( 42.57%)g 1.14( 8.85%) 1771. (0.00000) RY (30) S 40 s( 13.41%)p 0.12( 1.63%)d 1.74( 23.39%) f 3.25( 43.52%)g 1.35( 18.06%) 1772. (0.00000) RY (31) S 40 s( 1.58%)p 9.93( 15.71%)d16.26( 25.74%) f30.00( 47.47%)g 6.01( 9.51%) 1773. (0.00000) RY (32) S 40 s( 1.43%)p 7.57( 10.80%)d13.93( 19.86%) f13.82( 19.71%)g33.81( 48.21%) 1774. (0.00000) RY (33) S 40 s( 3.29%)p 3.63( 11.94%)d 5.01( 16.46%) f 7.90( 25.97%)g12.88( 42.34%) 1775. (0.00000) RY (34) S 40 s( 44.17%)p 0.20( 8.90%)d 0.18( 8.10%) f 0.63( 27.77%)g 0.25( 11.06%) 1776. (0.00000) RY (35) S 40 s( 11.87%)p 2.32( 27.51%)d 0.92( 10.95%) f 3.65( 43.35%)g 0.53( 6.32%) 1777. (0.00000) RY (36) S 40 s( 25.88%)p 0.59( 15.17%)d 0.80( 20.67%) f 1.38( 35.65%)g 0.10( 2.63%) 1778. (0.00000) RY (37) S 40 s( 21.42%)p 0.87( 18.66%)d 1.10( 23.50%) f 1.66( 35.58%)g 0.04( 0.85%) 1779. (0.00000) RY (38) S 40 s( 1.23%)p 5.10( 6.26%)d31.38( 38.53%) f29.41( 36.11%)g14.56( 17.88%) 1780. (0.00000) RY (39) S 40 s( 3.14%)p 6.37( 20.00%)d 8.25( 25.89%) f 8.66( 27.17%)g 7.58( 23.80%) 1781. (0.00000) RY (40) S 40 s( 20.11%)p 0.85( 17.12%)d 1.72( 34.59%) f 1.24( 25.01%)g 0.16( 3.18%) 1782. (0.00000) RY (41) S 40 s( 0.49%)p21.03( 10.25%)d99.99( 54.33%) f51.99( 25.35%)g19.64( 9.58%) 1783. (0.00000) RY (42) S 40 s( 3.91%)p 5.97( 23.33%)d12.22( 47.76%) f 5.88( 22.97%)g 0.52( 2.03%) 1784. (0.00000) RY (43) S 40 s( 1.46%)p21.49( 31.47%)d42.43( 62.15%) f 3.21( 4.71%)g 0.15( 0.21%) 1785. (0.00000) RY (44) S 40 s( 3.09%)p 6.39( 19.75%)d20.19( 62.41%) f 3.98( 12.29%)g 0.80( 2.46%) 1786. (0.00000) RY (45) S 40 s( 4.08%)p 2.39( 9.76%)d14.46( 59.05%) f 6.04( 24.66%)g 0.60( 2.45%) 1787. (0.00000) RY (46) S 40 s( 1.07%)p24.83( 26.66%)d22.29( 23.93%) f34.28( 36.81%)g10.73( 11.52%) 1788. (0.00000) RY (47) S 40 s( 3.59%)p 3.66( 13.12%)d19.44( 69.72%) f 3.44( 12.34%)g 0.34( 1.23%) 1789. (0.00000) RY (48) S 40 s( 8.02%)p 5.96( 47.85%)d 2.43( 19.47%) f 3.04( 24.35%)g 0.04( 0.30%) 1790. (0.00000) RY (49) S 40 s( 17.86%)p 0.72( 12.88%)d 3.34( 59.58%) f 0.42( 7.44%)g 0.13( 2.23%) 1791. (0.00000) RY (50) S 40 s( 99.05%)p 0.00( 0.35%)d 0.00( 0.28%) f 0.00( 0.24%)g 0.00( 0.08%) 1792. (0.00000) RY (51) S 40 s( 92.74%)p 0.03( 2.38%)d 0.03( 2.41%) f 0.02( 1.51%)g 0.01( 0.96%) 1793. (0.00000) RY (52) S 40 s( 65.17%)p 0.09( 5.81%)d 0.21( 13.49%) f 0.19( 12.44%)g 0.05( 3.08%) 1794. (0.00000) RY (53) S 40 s( 1.91%)p36.27( 69.40%)d 5.46( 10.44%) f 2.46( 4.71%)g 7.08( 13.54%) 1795. (0.00000) RY (54) S 40 s( 0.86%)p54.58( 47.08%)d19.09( 16.46%) f 7.89( 6.81%)g33.38( 28.79%) 1796. (0.00000) RY (55) S 40 s( 4.00%)p10.83( 43.30%)d 7.06( 28.24%) f 1.21( 4.85%)g 4.91( 19.62%) 1797. (0.00000) RY (56) S 40 s( 16.54%)p 1.64( 27.17%)d 0.62( 10.29%) f 1.74( 28.75%)g 1.04( 17.24%) 1798. (0.00000) RY (57) S 40 s( 4.67%)p 7.70( 35.99%)d 5.25( 24.55%) f 2.48( 11.58%)g 4.96( 23.20%) 1799. (0.00000) RY (58) S 40 s( 0.92%)p 7.96( 7.34%)d21.44( 19.77%) f23.76( 21.92%)g54.25( 50.04%) 1800. (0.00000) RY (59) S 40 s( 2.75%)p 5.51( 15.13%)d 8.78( 24.12%) f11.97( 32.90%)g 9.13( 25.10%) 1801. (0.00000) RY (60) S 40 s( 4.84%)p 1.11( 5.38%)d10.69( 51.73%) f 3.72( 18.00%)g 4.14( 20.05%) 1802. (0.00000) RY (61) S 40 s( 1.97%)p 9.54( 18.78%)d 6.75( 13.28%) f 5.73( 11.28%)g27.78( 54.69%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 43. LP ( 1)Mo 1 -- -- 87.3 90.6 -- -- -- -- 44. LP ( 1) S 2 -- -- 86.7 282.6 -- -- -- -- 45. LP ( 2) S 2 -- -- 166.0 176.8 -- -- -- -- 46. LP ( 3) S 2 -- -- 95.0 64.3 -- -- -- -- 47. LP ( 1) S 3 -- -- 83.0 77.5 -- -- -- -- 48. LP ( 2) S 3 -- -- 167.3 169.2 -- -- -- -- 49. LP ( 3) S 3 -- -- 97.3 295.8 -- -- -- -- 51. LP ( 2) S 4 -- -- 137.0 243.9 -- -- -- -- 53. LP ( 2) S 5 -- -- 138.1 114.5 -- -- -- -- 54. LP ( 1) N 6 -- -- 93.7 139.6 -- -- -- -- 55. LP ( 1) N 7 -- -- 87.9 214.1 -- -- -- -- 56. LP ( 1) O 8 -- -- 170.9 11.5 -- -- -- -- 57. LP ( 1) N 9 -- -- 163.9 193.0 -- -- -- -- 59. LP ( 2) S 40 -- -- 60.0 180.4 -- -- -- -- 60. BD ( 1)Mo 1- O 8 174.3 16.5 142.2 108.7 38.4 81.6 114.3 80.9 61. BD ( 2)Mo 1- O 8 174.3 16.5 153.4 207.7 32.3 74.3 208.0 68.7 62. BD ( 3)Mo 1- O 8 174.3 16.5 161.9 7.5 12.4 25.9 0.2 31.5 63. BD ( 1) S 2- S 4 75.1 173.1 76.3 169.0 4.1 107.2 356.2 3.8 64. BD ( 1) S 3- S 5 77.0 186.9 78.3 191.5 4.6 105.4 3.5 4.1 65. BD ( 1) S 4- S 40 122.7 111.6 -- -- -- 56.1 292.4 1.4 66. BD ( 1) S 5- S 40 123.0 249.3 -- -- -- 55.9 68.3 1.4 67. BD ( 1) N 6- C 10 26.2 268.7 24.8 265.2 2.1 -- -- -- 68. BD ( 1) N 6- C 27 97.6 29.9 97.2 31.8 1.9 -- -- -- 69. BD ( 1) N 6- C 36 135.0 264.4 136.8 260.2 3.4 -- -- -- 70. BD ( 1) N 7- C 16 118.2 101.0 117.9 105.2 3.7 -- -- -- 71. BD ( 1) N 7- C 24 120.9 324.7 120.4 322.7 1.8 -- -- -- 72. BD ( 1) N 7- C 33 21.5 31.2 19.6 29.4 1.9 -- -- -- 73. BD ( 1) N 9- C 13 79.3 314.9 81.1 315.1 1.8 -- -- -- 74. BD ( 1) N 9- C 20 53.0 191.0 56.4 191.8 3.5 -- -- -- 75. BD ( 1) N 9- C 30 79.8 68.5 81.5 68.3 1.7 -- -- -- 77. BD ( 1) C 10- H 12 84.0 324.3 85.1 324.4 1.1 -- -- -- 78. BD ( 1) C 10- C 13 43.1 92.5 41.7 91.6 1.5 135.7 273.2 1.3 80. BD ( 1) C 13- H 15 29.5 246.8 29.2 244.2 1.4 -- -- -- 88. BD ( 1) C 24- H 26 89.0 30.6 88.9 31.7 1.1 -- -- -- 89. BD ( 1) C 24- C 27 68.3 279.1 68.7 280.2 1.1 -- -- -- 91. BD ( 1) C 27- H 29 128.8 318.7 128.8 317.1 1.3 -- -- -- 93. BD ( 1) C 30- H 32 23.5 7.1 22.8 4.6 1.2 -- -- -- 94. BD ( 1) C 30- C 33 132.8 19.9 131.5 20.5 1.3 46.2 199.2 1.1 96. BD ( 1) C 33- H 35 85.0 77.5 86.2 77.8 1.2 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol (Intermolecular threshold: 0.03 kcal/mol) E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. CR ( 4)Mo 1 104. BD*( 3)Mo 1- O 8 0.46 1.71 0.035 43. LP ( 1)Mo 1 104. BD*( 3)Mo 1- O 8 0.40 0.26 0.013 43. LP ( 1)Mo 1 562. RY ( 2) O 8 0.28 2.58 0.034 43. LP ( 1)Mo 1 564. RY ( 4) O 8 0.32 2.00 0.032 56. LP ( 1) O 8 101. LV ( 2)Mo 1 7.42 1.18 0.118 56. LP ( 1) O 8 142. RY ( 1)Mo 1 3.59 2.04 0.108 56. LP ( 1) O 8 151. RY (10)Mo 1 0.44 2.64 0.043 56. LP ( 1) O 8 182. RY (41)Mo 1 0.25 16.46 0.081 56. LP ( 1) O 8 191. RY (50)Mo 1 0.27 9.98 0.066 56. LP ( 1) O 8 192. RY (51)Mo 1 0.35 8.81 0.070 56. LP ( 1) O 8 562. RY ( 2) O 8 0.50 3.05 0.049 56. LP ( 1) O 8 563. RY ( 3) O 8 0.58 3.96 0.061 61. BD ( 2)Mo 1- O 8 104. BD*( 3)Mo 1- O 8 0.65 0.49 0.022 61. BD ( 2)Mo 1- O 8 142. RY ( 1)Mo 1 1.14 1.80 0.057 61. BD ( 2)Mo 1- O 8 145. RY ( 4)Mo 1 0.39 1.70 0.033 61. BD ( 2)Mo 1- O 8 147. RY ( 6)Mo 1 0.61 3.57 0.059 61. BD ( 2)Mo 1- O 8 149. RY ( 8)Mo 1 0.80 4.20 0.073 61. BD ( 2)Mo 1- O 8 154. RY (13)Mo 1 0.74 6.27 0.086 61. BD ( 2)Mo 1- O 8 159. RY (18)Mo 1 0.31 4.27 0.046 61. BD ( 2)Mo 1- O 8 164. RY (23)Mo 1 0.44 4.11 0.054 61. BD ( 2)Mo 1- O 8 166. RY (25)Mo 1 0.29 6.32 0.054 61. BD ( 2)Mo 1- O 8 176. RY (35)Mo 1 0.28 5.25 0.048 61. BD ( 2)Mo 1- O 8 562. RY ( 2) O 8 0.29 2.81 0.036 61. BD ( 2)Mo 1- O 8 563. RY ( 3) O 8 0.54 3.72 0.056 62. BD ( 3)Mo 1- O 8 103. BD*( 2)Mo 1- O 8 0.36 0.53 0.017 62. BD ( 3)Mo 1- O 8 142. RY ( 1)Mo 1 1.58 1.95 0.070 62. BD ( 3)Mo 1- O 8 145. RY ( 4)Mo 1 0.27 1.85 0.028 62. BD ( 3)Mo 1- O 8 147. RY ( 6)Mo 1 0.91 3.73 0.073 62. BD ( 3)Mo 1- O 8 149. RY ( 8)Mo 1 0.64 4.35 0.066 62. BD ( 3)Mo 1- O 8 150. RY ( 9)Mo 1 0.49 3.66 0.054 62. BD ( 3)Mo 1- O 8 154. RY (13)Mo 1 0.59 6.42 0.078 62. BD ( 3)Mo 1- O 8 159. RY (18)Mo 1 0.28 4.42 0.045 62. BD ( 3)Mo 1- O 8 562. RY ( 2) O 8 0.50 2.96 0.048 62. BD ( 3)Mo 1- O 8 563. RY ( 3) O 8 0.60 3.88 0.061 from unit 1 to unit 2 43. LP ( 1)Mo 1 105. BD*( 1) S 2- S 4 3.76 0.22 0.037 43. LP ( 1)Mo 1 106. BD*( 1) S 3- S 5 3.76 0.22 0.036 43. LP ( 1)Mo 1 213. RY ( 1) S 2 2.30 1.07 0.063 43. LP ( 1)Mo 1 216. RY ( 4) S 2 0.03 3.40 0.012 43. LP ( 1)Mo 1 217. RY ( 5) S 2 0.06 1.02 0.010 43. LP ( 1)Mo 1 221. RY ( 9) S 2 0.44 2.13 0.038 43. LP ( 1)Mo 1 226. RY (14) S 2 0.07 2.74 0.017 43. LP ( 1)Mo 1 227. RY (15) S 2 0.05 2.19 0.013 43. LP ( 1)Mo 1 228. RY (16) S 2 0.08 2.26 0.016 43. LP ( 1)Mo 1 232. RY (20) S 2 0.05 3.36 0.016 43. LP ( 1)Mo 1 236. RY (24) S 2 0.05 6.06 0.022 43. LP ( 1)Mo 1 254. RY (42) S 2 0.06 4.07 0.019 43. LP ( 1)Mo 1 256. RY (44) S 2 0.03 421.96 0.133 43. LP ( 1)Mo 1 259. RY (47) S 2 0.03 14.32 0.024 43. LP ( 1)Mo 1 269. RY (57) S 2 0.05 6.11 0.022 43. LP ( 1)Mo 1 274. RY ( 1) S 3 2.26 1.11 0.063 43. LP ( 1)Mo 1 277. RY ( 4) S 3 0.04 3.04 0.014 43. LP ( 1)Mo 1 278. RY ( 5) S 3 0.08 0.98 0.011 43. LP ( 1)Mo 1 279. RY ( 6) S 3 0.03 2.12 0.009 43. LP ( 1)Mo 1 281. RY ( 8) S 3 0.07 1.87 0.014 43. LP ( 1)Mo 1 282. RY ( 9) S 3 0.38 2.28 0.037 43. LP ( 1)Mo 1 288. RY (15) S 3 0.17 3.13 0.029 43. LP ( 1)Mo 1 289. RY (16) S 3 0.05 1.98 0.013 43. LP ( 1)Mo 1 291. RY (18) S 3 0.03 3.21 0.012 43. LP ( 1)Mo 1 293. RY (20) S 3 0.03 2.94 0.012 43. LP ( 1)Mo 1 315. RY (42) S 3 0.03 4.18 0.015 43. LP ( 1)Mo 1 317. RY (44) S 3 0.03 417.87 0.136 43. LP ( 1)Mo 1 323. RY (50) S 3 0.04 13.52 0.030 43. LP ( 1)Mo 1 329. RY (56) S 3 0.05 10.53 0.030 43. LP ( 1)Mo 1 335. RY ( 1) S 4 0.05 0.88 0.009 43. LP ( 1)Mo 1 396. RY ( 1) S 5 0.05 0.88 0.009 43. LP ( 1)Mo 1 1744. RY ( 3) S 40 0.04 0.86 0.008 56. LP ( 1) O 8 214. RY ( 2) S 2 0.03 1.70 0.009 56. LP ( 1) O 8 215. RY ( 3) S 2 0.13 2.83 0.024 56. LP ( 1) O 8 216. RY ( 4) S 2 0.14 3.86 0.029 56. LP ( 1) O 8 217. RY ( 5) S 2 0.04 1.49 0.009 56. LP ( 1) O 8 218. RY ( 6) S 2 0.09 2.51 0.019 56. LP ( 1) O 8 248. RY (36) S 2 0.03 5.56 0.015 56. LP ( 1) O 8 251. RY (39) S 2 0.03 4.20 0.014 56. LP ( 1) O 8 275. RY ( 2) S 3 0.04 1.69 0.010 56. LP ( 1) O 8 276. RY ( 3) S 3 0.14 3.01 0.026 56. LP ( 1) O 8 277. RY ( 4) S 3 0.12 3.51 0.025 56. LP ( 1) O 8 278. RY ( 5) S 3 0.04 1.45 0.010 56. LP ( 1) O 8 279. RY ( 6) S 3 0.08 2.59 0.018 56. LP ( 1) O 8 305. RY (32) S 3 0.04 5.22 0.018 56. LP ( 1) O 8 306. RY (33) S 3 0.03 6.12 0.018 56. LP ( 1) O 8 313. RY (40) S 3 0.05 4.76 0.019 60. BD ( 1)Mo 1- O 8 106. BD*( 1) S 3- S 5 0.03 0.40 0.004 60. BD ( 1)Mo 1- O 8 214. RY ( 2) S 2 0.03 1.41 0.008 60. BD ( 1)Mo 1- O 8 215. RY ( 3) S 2 0.12 2.54 0.022 60. BD ( 1)Mo 1- O 8 216. RY ( 4) S 2 0.07 3.58 0.021 60. BD ( 1)Mo 1- O 8 218. RY ( 6) S 2 0.09 2.23 0.018 60. BD ( 1)Mo 1- O 8 222. RY (10) S 2 0.09 2.45 0.019 60. BD ( 1)Mo 1- O 8 274. RY ( 1) S 3 0.13 1.29 0.016 60. BD ( 1)Mo 1- O 8 276. RY ( 3) S 3 0.15 2.72 0.026 60. BD ( 1)Mo 1- O 8 277. RY ( 4) S 3 0.48 3.22 0.050 60. BD ( 1)Mo 1- O 8 278. RY ( 5) S 3 0.17 1.16 0.018 60. BD ( 1)Mo 1- O 8 279. RY ( 6) S 3 0.06 2.31 0.015 60. BD ( 1)Mo 1- O 8 288. RY (15) S 3 0.05 3.32 0.016 61. BD ( 2)Mo 1- O 8 105. BD*( 1) S 2- S 4 0.04 0.45 0.006 61. BD ( 2)Mo 1- O 8 213. RY ( 1) S 2 0.21 1.30 0.021 61. BD ( 2)Mo 1- O 8 215. RY ( 3) S 2 0.61 2.59 0.050 61. BD ( 2)Mo 1- O 8 216. RY ( 4) S 2 1.43 3.62 0.091 61. BD ( 2)Mo 1- O 8 217. RY ( 5) S 2 0.17 1.25 0.019 61. BD ( 2)Mo 1- O 8 218. RY ( 6) S 2 0.35 2.27 0.036 61. BD ( 2)Mo 1- O 8 220. RY ( 8) S 2 0.08 2.15 0.017 61. BD ( 2)Mo 1- O 8 222. RY (10) S 2 0.07 2.49 0.017 61. BD ( 2)Mo 1- O 8 223. RY (11) S 2 0.06 2.34 0.014 61. BD ( 2)Mo 1- O 8 226. RY (14) S 2 0.05 2.96 0.015 61. BD ( 2)Mo 1- O 8 230. RY (18) S 2 0.03 3.49 0.014 61. BD ( 2)Mo 1- O 8 236. RY (24) S 2 0.03 6.28 0.018 61. BD ( 2)Mo 1- O 8 274. RY ( 1) S 3 0.17 1.33 0.019 61. BD ( 2)Mo 1- O 8 275. RY ( 2) S 3 0.03 1.45 0.009 61. BD ( 2)Mo 1- O 8 276. RY ( 3) S 3 0.71 2.76 0.056 61. BD ( 2)Mo 1- O 8 277. RY ( 4) S 3 1.02 3.26 0.073 61. BD ( 2)Mo 1- O 8 278. RY ( 5) S 3 0.06 1.21 0.010 61. BD ( 2)Mo 1- O 8 279. RY ( 6) S 3 0.39 2.35 0.038 61. BD ( 2)Mo 1- O 8 281. RY ( 8) S 3 0.03 2.10 0.011 61. BD ( 2)Mo 1- O 8 282. RY ( 9) S 3 0.03 2.50 0.010 61. BD ( 2)Mo 1- O 8 283. RY (10) S 3 0.20 2.47 0.028 61. BD ( 2)Mo 1- O 8 290. RY (17) S 3 0.04 3.30 0.014 61. BD ( 2)Mo 1- O 8 1747. RY ( 6) S 40 0.03 1.72 0.009 62. BD ( 3)Mo 1- O 8 105. BD*( 1) S 2- S 4 0.03 0.60 0.006 62. BD ( 3)Mo 1- O 8 106. BD*( 1) S 3- S 5 0.04 0.60 0.006 62. BD ( 3)Mo 1- O 8 213. RY ( 1) S 2 0.08 1.45 0.014 62. BD ( 3)Mo 1- O 8 214. RY ( 2) S 2 0.07 1.61 0.013 62. BD ( 3)Mo 1- O 8 215. RY ( 3) S 2 0.72 2.74 0.056 62. BD ( 3)Mo 1- O 8 216. RY ( 4) S 2 0.87 3.78 0.072 62. BD ( 3)Mo 1- O 8 218. RY ( 6) S 2 0.58 2.42 0.047 62. BD ( 3)Mo 1- O 8 220. RY ( 8) S 2 0.13 2.30 0.022 62. BD ( 3)Mo 1- O 8 222. RY (10) S 2 0.17 2.65 0.027 62. BD ( 3)Mo 1- O 8 225. RY (13) S 2 0.04 2.78 0.013 62. BD ( 3)Mo 1- O 8 253. RY (41) S 2 0.03 3.01 0.012 62. BD ( 3)Mo 1- O 8 274. RY ( 1) S 3 0.16 1.49 0.019 62. BD ( 3)Mo 1- O 8 275. RY ( 2) S 3 0.09 1.60 0.015 62. BD ( 3)Mo 1- O 8 276. RY ( 3) S 3 0.82 2.92 0.062 62. BD ( 3)Mo 1- O 8 277. RY ( 4) S 3 0.94 3.42 0.072 62. BD ( 3)Mo 1- O 8 279. RY ( 6) S 3 0.55 2.50 0.047 62. BD ( 3)Mo 1- O 8 281. RY ( 8) S 3 0.10 2.25 0.019 62. BD ( 3)Mo 1- O 8 283. RY (10) S 3 0.10 2.62 0.020 62. BD ( 3)Mo 1- O 8 284. RY (11) S 3 0.06 2.37 0.015 62. BD ( 3)Mo 1- O 8 294. RY (21) S 3 0.03 2.97 0.012 62. BD ( 3)Mo 1- O 8 313. RY (40) S 3 0.03 4.67 0.014 62. BD ( 3)Mo 1- O 8 1747. RY ( 6) S 40 0.05 1.87 0.012 from unit 1 to unit 3 43. LP ( 1)Mo 1 109. BD*( 1) N 6- C 10 0.08 0.41 0.007 43. LP ( 1)Mo 1 110. BD*( 1) N 6- C 27 0.73 0.39 0.021 43. LP ( 1)Mo 1 111. BD*( 1) N 6- C 36 0.15 0.41 0.010 43. LP ( 1)Mo 1 112. BD*( 1) N 7- C 16 0.34 0.42 0.015 43. LP ( 1)Mo 1 113. BD*( 1) N 7- C 24 0.24 0.40 0.012 43. LP ( 1)Mo 1 116. BD*( 1) N 9- C 20 0.07 0.42 0.007 43. LP ( 1)Mo 1 125. BD*( 1) C 16- H 19 0.06 0.47 0.007 43. LP ( 1)Mo 1 130. BD*( 1) C 24- H 26 0.29 0.46 0.014 43. LP ( 1)Mo 1 132. BD*( 1) C 27- H 28 0.03 0.46 0.005 43. LP ( 1)Mo 1 133. BD*( 1) C 27- H 29 0.06 0.46 0.007 43. LP ( 1)Mo 1 139. BD*( 1) C 36- H 37 0.06 0.47 0.007 43. LP ( 1)Mo 1 457. RY ( 1) N 6 0.15 1.92 0.021 43. LP ( 1)Mo 1 458. RY ( 2) N 6 0.07 2.22 0.016 43. LP ( 1)Mo 1 459. RY ( 3) N 6 0.34 2.95 0.040 43. LP ( 1)Mo 1 460. RY ( 4) N 6 0.03 3.85 0.014 43. LP ( 1)Mo 1 462. RY ( 6) N 6 0.03 3.72 0.013 43. LP ( 1)Mo 1 510. RY ( 2) N 7 0.23 2.15 0.028 43. LP ( 1)Mo 1 511. RY ( 3) N 7 0.17 2.81 0.028 43. LP ( 1)Mo 1 515. RY ( 7) N 7 0.03 3.65 0.013 43. LP ( 1)Mo 1 613. RY ( 1) N 9 0.04 1.86 0.011 43. LP ( 1)Mo 1 717. RY ( 1) H 11 0.05 1.38 0.010 43. LP ( 1)Mo 1 885. RY ( 1) C 16 0.20 1.32 0.021 43. LP ( 1)Mo 1 886. RY ( 2) C 16 0.03 2.21 0.011 43. LP ( 1)Mo 1 887. RY ( 3) C 16 0.05 2.67 0.014 43. LP ( 1)Mo 1 966. RY ( 1) H 18 0.08 1.63 0.014 43. LP ( 1)Mo 1 1163. RY ( 1) C 24 0.22 2.24 0.028 43. LP ( 1)Mo 1 1167. RY ( 5) C 24 0.04 3.24 0.015 43. LP ( 1)Mo 1 1172. RY (10) C 24 0.03 4.25 0.015 43. LP ( 1)Mo 1 1184. RY (22) C 24 0.03 7.56 0.019 43. LP ( 1)Mo 1 1214. RY (52) C 24 0.03 8.89 0.021 43. LP ( 1)Mo 1 1215. RY ( 1) H 25 0.28 1.76 0.028 43. LP ( 1)Mo 1 1220. RY ( 6) H 25 0.04 5.06 0.017 43. LP ( 1)Mo 1 1251. RY ( 8) H 26 0.06 4.93 0.022 43. LP ( 1)Mo 1 1283. RY (11) C 27 0.04 3.62 0.014 43. LP ( 1)Mo 1 1284. RY (12) C 27 0.04 3.84 0.016 43. LP ( 1)Mo 1 1297. RY (25) C 27 0.03 7.06 0.019 43. LP ( 1)Mo 1 1328. RY ( 4) H 28 0.03 2.45 0.011 43. LP ( 1)Mo 1 1330. RY ( 6) H 28 0.04 4.61 0.017 43. LP ( 1)Mo 1 1334. RY (10) H 28 0.04 6.77 0.020 43. LP ( 1)Mo 1 1359. RY ( 6) H 29 0.08 5.03 0.025 43. LP ( 1)Mo 1 1603. RY ( 1) C 36 0.13 1.52 0.018 43. LP ( 1)Mo 1 1604. RY ( 2) C 36 0.05 2.13 0.013 43. LP ( 1)Mo 1 1605. RY ( 3) C 36 0.03 2.60 0.012 43. LP ( 1)Mo 1 1684. RY ( 1) H 38 0.06 1.47 0.011 43. LP ( 1)Mo 1 1713. RY ( 1) H 39 0.09 1.29 0.014 56. LP ( 1) O 8 115. BD*( 1) N 9- C 13 0.04 0.87 0.008 56. LP ( 1) O 8 128. BD*( 1) C 20- H 23 0.05 0.95 0.009 56. LP ( 1) O 8 457. RY ( 1) N 6 0.04 2.39 0.012 56. LP ( 1) O 8 458. RY ( 2) N 6 0.03 2.69 0.012 56. LP ( 1) O 8 460. RY ( 4) N 6 0.05 4.31 0.019 56. LP ( 1) O 8 509. RY ( 1) N 7 0.06 2.43 0.015 56. LP ( 1) O 8 510. RY ( 2) N 7 0.06 2.61 0.015 56. LP ( 1) O 8 512. RY ( 4) N 7 0.05 4.36 0.018 56. LP ( 1) O 8 613. RY ( 1) N 9 0.22 2.33 0.028 56. LP ( 1) O 8 614. RY ( 2) N 9 0.07 3.00 0.018 56. LP ( 1) O 8 618. RY ( 6) N 9 0.03 4.29 0.014 56. LP ( 1) O 8 619. RY ( 7) N 9 0.03 4.40 0.014 56. LP ( 1) O 8 1603. RY ( 1) C 36 0.03 1.99 0.010 60. BD ( 1)Mo 1- O 8 109. BD*( 1) N 6- C 10 0.12 0.59 0.011 60. BD ( 1)Mo 1- O 8 139. BD*( 1) C 36- H 37 0.06 0.66 0.008 60. BD ( 1)Mo 1- O 8 457. RY ( 1) N 6 0.08 2.11 0.016 60. BD ( 1)Mo 1- O 8 458. RY ( 2) N 6 0.03 2.40 0.011 60. BD ( 1)Mo 1- O 8 459. RY ( 3) N 6 0.09 3.13 0.021 60. BD ( 1)Mo 1- O 8 463. RY ( 7) N 6 0.04 3.88 0.015 60. BD ( 1)Mo 1- O 8 509. RY ( 1) N 7 0.15 2.14 0.022 60. BD ( 1)Mo 1- O 8 510. RY ( 2) N 7 0.11 2.33 0.020 60. BD ( 1)Mo 1- O 8 517. RY ( 9) N 7 0.03 3.91 0.013 60. BD ( 1)Mo 1- O 8 615. RY ( 3) N 9 0.20 2.71 0.029 60. BD ( 1)Mo 1- O 8 620. RY ( 8) N 9 0.05 3.60 0.016 61. BD ( 2)Mo 1- O 8 114. BD*( 1) N 7- C 33 0.15 0.62 0.012 61. BD ( 2)Mo 1- O 8 124. BD*( 1) C 16- H 18 0.04 0.73 0.006 61. BD ( 2)Mo 1- O 8 129. BD*( 1) C 24- H 25 0.10 0.71 0.011 61. BD ( 2)Mo 1- O 8 130. BD*( 1) C 24- H 26 0.06 0.68 0.008 61. BD ( 2)Mo 1- O 8 457. RY ( 1) N 6 0.35 2.15 0.035 61. BD ( 2)Mo 1- O 8 458. RY ( 2) N 6 0.07 2.45 0.017 61. BD ( 2)Mo 1- O 8 459. RY ( 3) N 6 0.22 3.18 0.033 61. BD ( 2)Mo 1- O 8 465. RY ( 9) N 6 0.07 3.68 0.021 61. BD ( 2)Mo 1- O 8 509. RY ( 1) N 7 0.47 2.19 0.041 61. BD ( 2)Mo 1- O 8 511. RY ( 3) N 7 0.20 3.03 0.031 61. BD ( 2)Mo 1- O 8 515. RY ( 7) N 7 0.04 3.87 0.015 61. BD ( 2)Mo 1- O 8 516. RY ( 8) N 7 0.03 3.84 0.014 61. BD ( 2)Mo 1- O 8 518. RY (10) N 7 0.09 3.62 0.022 61. BD ( 2)Mo 1- O 8 520. RY (12) N 7 0.03 4.30 0.015 61. BD ( 2)Mo 1- O 8 613. RY ( 1) N 9 0.20 2.09 0.026 61. BD ( 2)Mo 1- O 8 614. RY ( 2) N 9 0.09 2.76 0.020 61. BD ( 2)Mo 1- O 8 618. RY ( 6) N 9 0.03 4.05 0.014 61. BD ( 2)Mo 1- O 8 620. RY ( 8) N 9 0.06 3.64 0.019 61. BD ( 2)Mo 1- O 8 621. RY ( 9) N 9 0.03 3.41 0.013 61. BD ( 2)Mo 1- O 8 885. RY ( 1) C 16 0.03 1.55 0.008 61. BD ( 2)Mo 1- O 8 966. RY ( 1) H 18 0.05 1.86 0.012 61. BD ( 2)Mo 1- O 8 1164. RY ( 2) C 24 0.03 2.36 0.010 61. BD ( 2)Mo 1- O 8 1215. RY ( 1) H 25 0.05 1.99 0.013 61. BD ( 2)Mo 1- O 8 1273. RY ( 1) C 27 0.06 2.96 0.017 61. BD ( 2)Mo 1- O 8 1493. RY ( 1) C 33 0.04 2.36 0.013 61. BD ( 2)Mo 1- O 8 1604. RY ( 2) C 36 0.04 2.35 0.012 61. BD ( 2)Mo 1- O 8 1713. RY ( 1) H 39 0.03 1.52 0.009 62. BD ( 3)Mo 1- O 8 109. BD*( 1) N 6- C 10 0.04 0.79 0.007 62. BD ( 3)Mo 1- O 8 114. BD*( 1) N 7- C 33 0.06 0.77 0.008 62. BD ( 3)Mo 1- O 8 124. BD*( 1) C 16- H 18 0.03 0.89 0.006 62. BD ( 3)Mo 1- O 8 129. BD*( 1) C 24- H 25 0.03 0.86 0.006 62. BD ( 3)Mo 1- O 8 130. BD*( 1) C 24- H 26 0.03 0.84 0.006 62. BD ( 3)Mo 1- O 8 140. BD*( 1) C 36- H 38 0.03 0.88 0.007 62. BD ( 3)Mo 1- O 8 457. RY ( 1) N 6 0.37 2.30 0.037 62. BD ( 3)Mo 1- O 8 458. RY ( 2) N 6 0.52 2.60 0.046 62. BD ( 3)Mo 1- O 8 459. RY ( 3) N 6 0.22 3.33 0.034 62. BD ( 3)Mo 1- O 8 460. RY ( 4) N 6 0.06 4.22 0.020 62. BD ( 3)Mo 1- O 8 464. RY ( 8) N 6 0.06 3.85 0.019 62. BD ( 3)Mo 1- O 8 509. RY ( 1) N 7 0.81 2.34 0.055 62. BD ( 3)Mo 1- O 8 510. RY ( 2) N 7 0.48 2.52 0.044 62. BD ( 3)Mo 1- O 8 512. RY ( 4) N 7 0.03 4.27 0.015 62. BD ( 3)Mo 1- O 8 516. RY ( 8) N 7 0.03 3.99 0.013 62. BD ( 3)Mo 1- O 8 517. RY ( 9) N 7 0.04 4.10 0.017 62. BD ( 3)Mo 1- O 8 519. RY (11) N 7 0.03 5.32 0.015 62. BD ( 3)Mo 1- O 8 613. RY ( 1) N 9 0.28 2.24 0.032 62. BD ( 3)Mo 1- O 8 614. RY ( 2) N 9 0.07 2.91 0.018 62. BD ( 3)Mo 1- O 8 620. RY ( 8) N 9 0.08 3.80 0.023 62. BD ( 3)Mo 1- O 8 621. RY ( 9) N 9 0.05 3.56 0.016 62. BD ( 3)Mo 1- O 8 622. RY (10) N 9 0.03 4.53 0.015 62. BD ( 3)Mo 1- O 8 721. RY ( 5) H 11 0.03 4.58 0.014 62. BD ( 3)Mo 1- O 8 754. RY ( 9) H 12 0.03 6.44 0.017 62. BD ( 3)Mo 1- O 8 782. RY ( 8) C 13 0.05 4.85 0.020 62. BD ( 3)Mo 1- O 8 885. RY ( 1) C 16 0.05 1.70 0.012 62. BD ( 3)Mo 1- O 8 886. RY ( 2) C 16 0.04 2.59 0.012 62. BD ( 3)Mo 1- O 8 887. RY ( 3) C 16 0.15 3.05 0.027 62. BD ( 3)Mo 1- O 8 889. RY ( 5) C 16 0.03 3.31 0.012 62. BD ( 3)Mo 1- O 8 892. RY ( 8) C 16 0.04 2.66 0.014 62. BD ( 3)Mo 1- O 8 944. RY ( 8) H 17 0.03 4.63 0.015 62. BD ( 3)Mo 1- O 8 1027. RY ( 4) C 20 0.03 2.69 0.011 62. BD ( 3)Mo 1- O 8 1107. RY ( 3) H 22 0.03 2.62 0.010 62. BD ( 3)Mo 1- O 8 1163. RY ( 1) C 24 0.06 2.62 0.016 62. BD ( 3)Mo 1- O 8 1164. RY ( 2) C 24 0.05 2.51 0.014 62. BD ( 3)Mo 1- O 8 1165. RY ( 3) C 24 0.03 2.99 0.011 62. BD ( 3)Mo 1- O 8 1273. RY ( 1) C 27 0.07 3.11 0.018 62. BD ( 3)Mo 1- O 8 1275. RY ( 3) C 27 0.08 2.76 0.019 62. BD ( 3)Mo 1- O 8 1604. RY ( 2) C 36 0.06 2.51 0.015 62. BD ( 3)Mo 1- O 8 1605. RY ( 3) C 36 0.03 2.97 0.011 62. BD ( 3)Mo 1- O 8 1713. RY ( 1) H 39 0.05 1.67 0.011 from unit 2 to unit 1 44. LP ( 1) S 2 100. LV ( 1)Mo 1 5.79 0.29 0.052 44. LP ( 1) S 2 101. LV ( 2)Mo 1 3.57 0.99 0.075 44. LP ( 1) S 2 102. BD*( 1)Mo 1- O 8 0.30 0.38 0.014 44. LP ( 1) S 2 103. BD*( 2)Mo 1- O 8 1.17 0.42 0.028 44. LP ( 1) S 2 104. BD*( 3)Mo 1- O 8 0.15 0.53 0.011 44. LP ( 1) S 2 142. RY ( 1)Mo 1 0.28 1.84 0.028 44. LP ( 1) S 2 143. RY ( 2)Mo 1 0.33 1.26 0.026 44. LP ( 1) S 2 144. RY ( 3)Mo 1 1.25 1.26 0.050 44. LP ( 1) S 2 151. RY (10)Mo 1 0.04 2.44 0.012 44. LP ( 1) S 2 182. RY (41)Mo 1 0.04 16.26 0.031 44. LP ( 1) S 2 186. RY (45)Mo 1 0.03 8.32 0.019 44. LP ( 1) S 2 187. RY (46)Mo 1 0.03 7.92 0.019 44. LP ( 1) S 2 191. RY (50)Mo 1 0.03 9.78 0.022 44. LP ( 1) S 2 192. RY (51)Mo 1 0.03 8.61 0.020 44. LP ( 1) S 2 209. RY (68)Mo 1 0.05 14.48 0.033 44. LP ( 1) S 2 210. RY (69)Mo 1 0.05 16.48 0.037 44. LP ( 1) S 2 562. RY ( 2) O 8 0.06 2.85 0.016 44. LP ( 1) S 2 563. RY ( 3) O 8 0.10 3.77 0.024 45. LP ( 2) S 2 100. LV ( 1)Mo 1 4.65 0.07 0.023 45. LP ( 2) S 2 102. BD*( 1)Mo 1- O 8 3.98 0.16 0.032 45. LP ( 2) S 2 103. BD*( 2)Mo 1- O 8 0.94 0.20 0.017 45. LP ( 2) S 2 104. BD*( 3)Mo 1- O 8 4.16 0.31 0.046 45. LP ( 2) S 2 143. RY ( 2)Mo 1 0.03 1.03 0.007 45. LP ( 2) S 2 144. RY ( 3)Mo 1 0.13 1.04 0.015 45. LP ( 2) S 2 145. RY ( 4)Mo 1 0.07 1.52 0.013 45. LP ( 2) S 2 146. RY ( 5)Mo 1 0.54 1.56 0.037 45. LP ( 2) S 2 148. RY ( 7)Mo 1 0.05 2.41 0.014 45. LP ( 2) S 2 150. RY ( 9)Mo 1 0.10 3.33 0.023 45. LP ( 2) S 2 151. RY (10)Mo 1 0.10 2.22 0.019 45. LP ( 2) S 2 154. RY (13)Mo 1 0.08 6.09 0.028 45. LP ( 2) S 2 164. RY (23)Mo 1 0.03 3.94 0.013 45. LP ( 2) S 2 165. RY (24)Mo 1 0.04 4.39 0.016 45. LP ( 2) S 2 166. RY (25)Mo 1 0.03 6.14 0.017 45. LP ( 2) S 2 176. RY (35)Mo 1 0.06 5.08 0.021 45. LP ( 2) S 2 182. RY (41)Mo 1 0.03 16.04 0.025 46. LP ( 3) S 2 100. LV ( 1)Mo 1 68.39 0.13 0.121 46. LP ( 3) S 2 101. LV ( 2)Mo 1 33.35 0.83 0.210 46. LP ( 3) S 2 102. BD*( 1)Mo 1- O 8 1.88 0.23 0.026 46. LP ( 3) S 2 103. BD*( 2)Mo 1- O 8 9.38 0.26 0.063 46. LP ( 3) S 2 104. BD*( 3)Mo 1- O 8 0.07 0.38 0.007 46. LP ( 3) S 2 142. RY ( 1)Mo 1 5.31 1.69 0.119 46. LP ( 3) S 2 143. RY ( 2)Mo 1 0.24 1.10 0.020 46. LP ( 3) S 2 144. RY ( 3)Mo 1 3.47 1.11 0.078 46. LP ( 3) S 2 145. RY ( 4)Mo 1 2.68 1.59 0.082 46. LP ( 3) S 2 146. RY ( 5)Mo 1 2.55 1.62 0.081 46. LP ( 3) S 2 147. RY ( 6)Mo 1 6.04 3.46 0.183 46. LP ( 3) S 2 148. RY ( 7)Mo 1 0.23 2.47 0.030 46. LP ( 3) S 2 149. RY ( 8)Mo 1 3.45 4.09 0.150 46. LP ( 3) S 2 150. RY ( 9)Mo 1 2.29 3.40 0.111 46. LP ( 3) S 2 151. RY (10)Mo 1 1.12 2.29 0.064 46. LP ( 3) S 2 152. RY (11)Mo 1 0.07 2.59 0.017 46. LP ( 3) S 2 153. RY (12)Mo 1 0.03 2.37 0.011 46. LP ( 3) S 2 154. RY (13)Mo 1 5.45 6.15 0.231 46. LP ( 3) S 2 155. RY (14)Mo 1 2.07 3.03 0.100 46. LP ( 3) S 2 156. RY (15)Mo 1 0.13 2.89 0.025 46. LP ( 3) S 2 157. RY (16)Mo 1 1.15 2.91 0.073 46. LP ( 3) S 2 159. RY (18)Mo 1 1.53 4.16 0.101 46. LP ( 3) S 2 160. RY (19)Mo 1 0.04 2.32 0.013 46. LP ( 3) S 2 161. RY (20)Mo 1 0.19 3.35 0.032 46. LP ( 3) S 2 163. RY (22)Mo 1 0.06 2.92 0.016 46. LP ( 3) S 2 164. RY (23)Mo 1 1.42 4.00 0.095 46. LP ( 3) S 2 165. RY (24)Mo 1 0.12 4.45 0.029 46. LP ( 3) S 2 166. RY (25)Mo 1 1.26 6.21 0.112 46. LP ( 3) S 2 167. RY (26)Mo 1 0.25 3.22 0.036 46. LP ( 3) S 2 168. RY (27)Mo 1 0.19 3.26 0.031 46. LP ( 3) S 2 169. RY (28)Mo 1 0.27 3.10 0.036 46. LP ( 3) S 2 173. RY (32)Mo 1 0.11 3.44 0.025 46. LP ( 3) S 2 174. RY (33)Mo 1 0.19 4.24 0.035 46. LP ( 3) S 2 175. RY (34)Mo 1 0.43 3.29 0.047 46. LP ( 3) S 2 176. RY (35)Mo 1 2.08 5.14 0.130 46. LP ( 3) S 2 177. RY (36)Mo 1 0.08 3.05 0.019 46. LP ( 3) S 2 178. RY (37)Mo 1 0.24 3.99 0.039 46. LP ( 3) S 2 179. RY (38)Mo 1 0.06 3.51 0.019 46. LP ( 3) S 2 180. RY (39)Mo 1 0.36 9.55 0.074 46. LP ( 3) S 2 181. RY (40)Mo 1 0.48 7.23 0.074 46. LP ( 3) S 2 182. RY (41)Mo 1 0.46 16.11 0.109 46. LP ( 3) S 2 184. RY (43)Mo 1 0.32 4.82 0.049 46. LP ( 3) S 2 185. RY (44)Mo 1 0.05 7.02 0.023 46. LP ( 3) S 2 186. RY (45)Mo 1 0.48 8.17 0.079 46. LP ( 3) S 2 187. RY (46)Mo 1 0.31 7.77 0.062 46. LP ( 3) S 2 188. RY (47)Mo 1 0.17 6.92 0.043 46. LP ( 3) S 2 189. RY (48)Mo 1 0.18 5.41 0.039 46. LP ( 3) S 2 190. RY (49)Mo 1 0.08 5.18 0.026 46. LP ( 3) S 2 191. RY (50)Mo 1 0.26 9.62 0.063 46. LP ( 3) S 2 192. RY (51)Mo 1 0.06 8.46 0.028 46. LP ( 3) S 2 194. RY (53)Mo 1 0.03 4.79 0.015 46. LP ( 3) S 2 195. RY (54)Mo 1 0.38 4.34 0.051 46. LP ( 3) S 2 196. RY (55)Mo 1 0.07 5.59 0.024 46. LP ( 3) S 2 197. RY (56)Mo 1 0.06 4.81 0.022 46. LP ( 3) S 2 198. RY (57)Mo 1 0.20 3.79 0.034 46. LP ( 3) S 2 204. RY (63)Mo 1 1.45 4.59 0.103 46. LP ( 3) S 2 205. RY (64)Mo 1 0.19 3.71 0.034 46. LP ( 3) S 2 207. RY (66)Mo 1 0.03 4.04 0.013 46. LP ( 3) S 2 208. RY (67)Mo 1 0.03 4.82 0.016 46. LP ( 3) S 2 209. RY (68)Mo 1 0.33 14.32 0.087 46. LP ( 3) S 2 210. RY (69)Mo 1 0.36 16.32 0.097 46. LP ( 3) S 2 211. RY (70)Mo 1 0.19 6.15 0.043 46. LP ( 3) S 2 561. RY ( 1) O 8 0.07 1.27 0.012 46. LP ( 3) S 2 562. RY ( 2) O 8 1.90 2.69 0.090 46. LP ( 3) S 2 563. RY ( 3) O 8 3.11 3.61 0.134 46. LP ( 3) S 2 564. RY ( 4) O 8 0.18 2.12 0.024 46. LP ( 3) S 2 566. RY ( 6) O 8 0.03 2.49 0.011 46. LP ( 3) S 2 567. RY ( 7) O 8 0.29 2.43 0.033 46. LP ( 3) S 2 569. RY ( 9) O 8 0.05 3.28 0.016 46. LP ( 3) S 2 570. RY (10) O 8 0.03 3.41 0.012 47. LP ( 1) S 3 100. LV ( 1)Mo 1 5.78 0.29 0.052 47. LP ( 1) S 3 101. LV ( 2)Mo 1 3.58 0.99 0.075 47. LP ( 1) S 3 102. BD*( 1)Mo 1- O 8 1.34 0.38 0.029 47. LP ( 1) S 3 103. BD*( 2)Mo 1- O 8 0.09 0.42 0.008 47. LP ( 1) S 3 104. BD*( 3)Mo 1- O 8 0.19 0.53 0.013 47. LP ( 1) S 3 142. RY ( 1)Mo 1 0.28 1.84 0.029 47. LP ( 1) S 3 143. RY ( 2)Mo 1 1.45 1.25 0.054 47. LP ( 1) S 3 144. RY ( 3)Mo 1 0.08 1.26 0.012 47. LP ( 1) S 3 148. RY ( 7)Mo 1 0.04 2.63 0.013 47. LP ( 1) S 3 151. RY (10)Mo 1 0.04 2.44 0.013 47. LP ( 1) S 3 182. RY (41)Mo 1 0.04 16.26 0.032 47. LP ( 1) S 3 192. RY (51)Mo 1 0.05 8.61 0.027 47. LP ( 1) S 3 209. RY (68)Mo 1 0.05 14.47 0.033 47. LP ( 1) S 3 210. RY (69)Mo 1 0.05 16.48 0.037 47. LP ( 1) S 3 562. RY ( 2) O 8 0.05 2.85 0.015 47. LP ( 1) S 3 563. RY ( 3) O 8 0.09 3.77 0.024 48. LP ( 2) S 3 100. LV ( 1)Mo 1 4.44 0.07 0.022 48. LP ( 2) S 3 102. BD*( 1)Mo 1- O 8 5.06 0.16 0.036 48. LP ( 2) S 3 103. BD*( 2)Mo 1- O 8 0.61 0.20 0.014 48. LP ( 2) S 3 104. BD*( 3)Mo 1- O 8 3.78 0.31 0.043 48. LP ( 2) S 3 143. RY ( 2)Mo 1 0.12 1.03 0.014 48. LP ( 2) S 3 145. RY ( 4)Mo 1 0.50 1.52 0.035 48. LP ( 2) S 3 146. RY ( 5)Mo 1 0.13 1.56 0.018 48. LP ( 2) S 3 148. RY ( 7)Mo 1 0.04 2.41 0.013 48. LP ( 2) S 3 149. RY ( 8)Mo 1 0.04 4.02 0.017 48. LP ( 2) S 3 150. RY ( 9)Mo 1 0.09 3.33 0.022 48. LP ( 2) S 3 151. RY (10)Mo 1 0.08 2.22 0.017 48. LP ( 2) S 3 154. RY (13)Mo 1 0.07 6.09 0.026 48. LP ( 2) S 3 164. RY (23)Mo 1 0.03 3.94 0.013 48. LP ( 2) S 3 166. RY (25)Mo 1 0.03 6.14 0.017 48. LP ( 2) S 3 167. RY (26)Mo 1 0.05 3.15 0.015 48. LP ( 2) S 3 176. RY (35)Mo 1 0.04 5.08 0.017 48. LP ( 2) S 3 187. RY (46)Mo 1 0.03 7.70 0.018 49. LP ( 3) S 3 100. LV ( 1)Mo 1 68.11 0.13 0.121 49. LP ( 3) S 3 101. LV ( 2)Mo 1 33.01 0.83 0.209 49. LP ( 3) S 3 102. BD*( 1)Mo 1- O 8 11.10 0.23 0.063 49. LP ( 3) S 3 103. BD*( 2)Mo 1- O 8 0.89 0.26 0.019 49. LP ( 3) S 3 142. RY ( 1)Mo 1 5.37 1.69 0.120 49. LP ( 3) S 3 143. RY ( 2)Mo 1 2.75 1.10 0.069 49. LP ( 3) S 3 144. RY ( 3)Mo 1 0.58 1.11 0.032 49. LP ( 3) S 3 145. RY ( 4)Mo 1 4.03 1.59 0.101 49. LP ( 3) S 3 146. RY ( 5)Mo 1 0.14 1.62 0.019 49. LP ( 3) S 3 147. RY ( 6)Mo 1 5.89 3.46 0.180 49. LP ( 3) S 3 148. RY ( 7)Mo 1 1.90 2.47 0.087 49. LP ( 3) S 3 149. RY ( 8)Mo 1 2.61 4.09 0.130 49. LP ( 3) S 3 150. RY ( 9)Mo 1 2.65 3.40 0.120 49. LP ( 3) S 3 151. RY (10)Mo 1 1.10 2.29 0.063 49. LP ( 3) S 3 152. RY (11)Mo 1 0.52 2.59 0.046 49. LP ( 3) S 3 154. RY (13)Mo 1 5.15 6.15 0.225 49. LP ( 3) S 3 155. RY (14)Mo 1 0.32 3.03 0.039 49. LP ( 3) S 3 156. RY (15)Mo 1 1.46 2.89 0.082 49. LP ( 3) S 3 157. RY (16)Mo 1 0.48 2.91 0.047 49. LP ( 3) S 3 158. RY (17)Mo 1 1.03 2.84 0.068 49. LP ( 3) S 3 159. RY (18)Mo 1 1.28 4.16 0.092 49. LP ( 3) S 3 160. RY (19)Mo 1 0.49 2.32 0.043 49. LP ( 3) S 3 161. RY (20)Mo 1 0.11 3.35 0.024 49. LP ( 3) S 3 162. RY (21)Mo 1 0.53 3.45 0.054 49. LP ( 3) S 3 163. RY (22)Mo 1 0.29 2.92 0.037 49. LP ( 3) S 3 164. RY (23)Mo 1 1.34 4.00 0.092 49. LP ( 3) S 3 165. RY (24)Mo 1 0.14 4.45 0.032 49. LP ( 3) S 3 166. RY (25)Mo 1 1.10 6.21 0.104 49. LP ( 3) S 3 167. RY (26)Mo 1 0.33 3.22 0.041 49. LP ( 3) S 3 168. RY (27)Mo 1 0.14 3.27 0.027 49. LP ( 3) S 3 169. RY (28)Mo 1 0.07 3.10 0.019 49. LP ( 3) S 3 170. RY (29)Mo 1 0.19 3.17 0.031 49. LP ( 3) S 3 171. RY (30)Mo 1 0.05 4.74 0.020 49. LP ( 3) S 3 172. RY (31)Mo 1 0.35 3.49 0.044 49. LP ( 3) S 3 173. RY (32)Mo 1 0.82 3.44 0.067 49. LP ( 3) S 3 174. RY (33)Mo 1 0.04 4.24 0.016 49. LP ( 3) S 3 176. RY (35)Mo 1 1.39 5.14 0.107 49. LP ( 3) S 3 178. RY (37)Mo 1 0.34 3.99 0.047 49. LP ( 3) S 3 179. RY (38)Mo 1 0.03 3.51 0.014 49. LP ( 3) S 3 180. RY (39)Mo 1 0.43 9.55 0.080 49. LP ( 3) S 3 181. RY (40)Mo 1 0.34 7.23 0.063 49. LP ( 3) S 3 182. RY (41)Mo 1 0.42 16.11 0.104 49. LP ( 3) S 3 184. RY (43)Mo 1 0.32 4.82 0.050 49. LP ( 3) S 3 185. RY (44)Mo 1 0.21 7.02 0.049 49. LP ( 3) S 3 186. RY (45)Mo 1 0.40 8.17 0.072 49. LP ( 3) S 3 187. RY (46)Mo 1 0.04 7.77 0.023 49. LP ( 3) S 3 188. RY (47)Mo 1 0.24 6.92 0.051 49. LP ( 3) S 3 189. RY (48)Mo 1 0.05 5.41 0.021 49. LP ( 3) S 3 190. RY (49)Mo 1 0.21 5.18 0.041 49. LP ( 3) S 3 191. RY (50)Mo 1 0.31 9.62 0.069 49. LP ( 3) S 3 192. RY (51)Mo 1 0.03 8.46 0.020 49. LP ( 3) S 3 194. RY (53)Mo 1 0.08 4.79 0.025 49. LP ( 3) S 3 195. RY (54)Mo 1 0.26 4.34 0.043 49. LP ( 3) S 3 196. RY (55)Mo 1 0.20 5.59 0.042 49. LP ( 3) S 3 197. RY (56)Mo 1 0.15 4.81 0.034 49. LP ( 3) S 3 198. RY (57)Mo 1 0.23 3.79 0.037 49. LP ( 3) S 3 199. RY (58)Mo 1 0.11 4.07 0.026 49. LP ( 3) S 3 202. RY (61)Mo 1 0.06 3.69 0.019 49. LP ( 3) S 3 204. RY (63)Mo 1 0.77 4.59 0.075 49. LP ( 3) S 3 205. RY (64)Mo 1 0.17 3.71 0.032 49. LP ( 3) S 3 207. RY (66)Mo 1 0.49 4.04 0.056 49. LP ( 3) S 3 208. RY (67)Mo 1 0.08 4.82 0.025 49. LP ( 3) S 3 209. RY (68)Mo 1 0.32 14.32 0.086 49. LP ( 3) S 3 210. RY (69)Mo 1 0.32 16.32 0.091 49. LP ( 3) S 3 211. RY (70)Mo 1 0.26 6.15 0.050 49. LP ( 3) S 3 561. RY ( 1) O 8 0.39 1.27 0.028 49. LP ( 3) S 3 562. RY ( 2) O 8 1.68 2.69 0.085 49. LP ( 3) S 3 563. RY ( 3) O 8 2.97 3.61 0.131 49. LP ( 3) S 3 564. RY ( 4) O 8 0.20 2.12 0.026 49. LP ( 3) S 3 566. RY ( 6) O 8 0.05 2.49 0.014 49. LP ( 3) S 3 567. RY ( 7) O 8 0.28 2.43 0.033 49. LP ( 3) S 3 569. RY ( 9) O 8 0.04 3.28 0.015 49. LP ( 3) S 3 595. RY (35) O 8 0.03 5.80 0.016 50. LP ( 1) S 4 100. LV ( 1)Mo 1 0.19 0.36 0.010 50. LP ( 1) S 4 101. LV ( 2)Mo 1 0.21 1.06 0.019 50. LP ( 1) S 4 103. BD*( 2)Mo 1- O 8 0.10 0.49 0.009 50. LP ( 1) S 4 142. RY ( 1)Mo 1 0.05 1.91 0.012 50. LP ( 1) S 4 154. RY (13)Mo 1 0.04 6.38 0.020 51. LP ( 2) S 4 100. LV ( 1)Mo 1 0.07 0.09 0.003 51. LP ( 2) S 4 102. BD*( 1)Mo 1- O 8 0.05 0.19 0.004 51. LP ( 2) S 4 147. RY ( 6)Mo 1 0.03 3.42 0.012 51. LP ( 2) S 4 149. RY ( 8)Mo 1 0.04 4.05 0.016 52. LP ( 1) S 5 100. LV ( 1)Mo 1 0.19 0.36 0.010 52. LP ( 1) S 5 101. LV ( 2)Mo 1 0.21 1.06 0.019 52. LP ( 1) S 5 102. BD*( 1)Mo 1- O 8 0.07 0.45 0.007 52. LP ( 1) S 5 103. BD*( 2)Mo 1- O 8 0.03 0.49 0.005 52. LP ( 1) S 5 142. RY ( 1)Mo 1 0.05 1.91 0.013 52. LP ( 1) S 5 154. RY (13)Mo 1 0.04 6.38 0.021 53. LP ( 2) S 5 100. LV ( 1)Mo 1 0.07 0.09 0.003 53. LP ( 2) S 5 103. BD*( 2)Mo 1- O 8 0.03 0.22 0.004 53. LP ( 2) S 5 147. RY ( 6)Mo 1 0.03 3.42 0.012 53. LP ( 2) S 5 149. RY ( 8)Mo 1 0.04 4.05 0.016 58. LP ( 1) S 40 101. LV ( 2)Mo 1 0.11 1.07 0.014 58. LP ( 1) S 40 104. BD*( 3)Mo 1- O 8 0.06 0.61 0.008 58. LP ( 1) S 40 142. RY ( 1)Mo 1 0.04 1.92 0.010 59. LP ( 2) S 40 101. LV ( 2)Mo 1 0.12 0.79 0.012 59. LP ( 2) S 40 104. BD*( 3)Mo 1- O 8 0.05 0.34 0.005 59. LP ( 2) S 40 144. RY ( 3)Mo 1 0.08 1.07 0.012 63. BD ( 1) S 2- S 4 100. LV ( 1)Mo 1 1.37 0.33 0.027 63. BD ( 1) S 2- S 4 103. BD*( 2)Mo 1- O 8 0.80 0.46 0.024 63. BD ( 1) S 2- S 4 142. RY ( 1)Mo 1 0.14 1.89 0.021 63. BD ( 1) S 2- S 4 143. RY ( 2)Mo 1 0.60 1.30 0.035 63. BD ( 1) S 2- S 4 144. RY ( 3)Mo 1 0.05 1.31 0.010 63. BD ( 1) S 2- S 4 145. RY ( 4)Mo 1 0.31 1.78 0.030 63. BD ( 1) S 2- S 4 146. RY ( 5)Mo 1 0.05 1.82 0.012 63. BD ( 1) S 2- S 4 147. RY ( 6)Mo 1 0.08 3.66 0.021 63. BD ( 1) S 2- S 4 149. RY ( 8)Mo 1 0.40 4.29 0.052 63. BD ( 1) S 2- S 4 150. RY ( 9)Mo 1 0.06 3.60 0.019 63. BD ( 1) S 2- S 4 151. RY (10)Mo 1 0.05 2.49 0.014 63. BD ( 1) S 2- S 4 153. RY (12)Mo 1 0.04 2.57 0.013 63. BD ( 1) S 2- S 4 154. RY (13)Mo 1 0.41 6.35 0.064 63. BD ( 1) S 2- S 4 155. RY (14)Mo 1 0.12 3.22 0.025 63. BD ( 1) S 2- S 4 156. RY (15)Mo 1 0.11 3.09 0.024 63. BD ( 1) S 2- S 4 157. RY (16)Mo 1 0.29 3.11 0.038 63. BD ( 1) S 2- S 4 159. RY (18)Mo 1 0.14 4.36 0.031 63. BD ( 1) S 2- S 4 161. RY (20)Mo 1 0.04 3.55 0.015 63. BD ( 1) S 2- S 4 164. RY (23)Mo 1 0.04 4.20 0.017 63. BD ( 1) S 2- S 4 165. RY (24)Mo 1 0.03 4.65 0.014 63. BD ( 1) S 2- S 4 166. RY (25)Mo 1 0.12 6.41 0.035 63. BD ( 1) S 2- S 4 176. RY (35)Mo 1 0.12 5.34 0.031 63. BD ( 1) S 2- S 4 180. RY (39)Mo 1 0.08 9.75 0.036 63. BD ( 1) S 2- S 4 181. RY (40)Mo 1 0.07 7.43 0.029 63. BD ( 1) S 2- S 4 182. RY (41)Mo 1 0.09 16.31 0.048 63. BD ( 1) S 2- S 4 183. RY (42)Mo 1 0.04 5.67 0.019 63. BD ( 1) S 2- S 4 184. RY (43)Mo 1 0.04 5.02 0.018 63. BD ( 1) S 2- S 4 186. RY (45)Mo 1 0.03 8.37 0.020 63. BD ( 1) S 2- S 4 187. RY (46)Mo 1 0.03 7.97 0.019 63. BD ( 1) S 2- S 4 188. RY (47)Mo 1 0.03 7.12 0.019 63. BD ( 1) S 2- S 4 190. RY (49)Mo 1 0.03 5.38 0.017 63. BD ( 1) S 2- S 4 191. RY (50)Mo 1 0.04 9.82 0.025 63. BD ( 1) S 2- S 4 204. RY (63)Mo 1 0.07 4.79 0.024 63. BD ( 1) S 2- S 4 205. RY (64)Mo 1 0.09 3.91 0.024 63. BD ( 1) S 2- S 4 208. RY (67)Mo 1 0.05 5.01 0.020 63. BD ( 1) S 2- S 4 209. RY (68)Mo 1 0.06 14.52 0.038 63. BD ( 1) S 2- S 4 210. RY (69)Mo 1 0.07 16.52 0.043 63. BD ( 1) S 2- S 4 211. RY (70)Mo 1 0.04 6.35 0.020 63. BD ( 1) S 2- S 4 562. RY ( 2) O 8 0.17 2.89 0.028 63. BD ( 1) S 2- S 4 563. RY ( 3) O 8 0.07 3.81 0.020 64. BD ( 1) S 3- S 5 100. LV ( 1)Mo 1 1.41 0.33 0.027 64. BD ( 1) S 3- S 5 102. BD*( 1)Mo 1- O 8 0.40 0.42 0.017 64. BD ( 1) S 3- S 5 103. BD*( 2)Mo 1- O 8 0.36 0.46 0.016 64. BD ( 1) S 3- S 5 104. BD*( 3)Mo 1- O 8 0.04 0.58 0.006 64. BD ( 1) S 3- S 5 142. RY ( 1)Mo 1 0.13 1.88 0.020 64. BD ( 1) S 3- S 5 143. RY ( 2)Mo 1 0.04 1.30 0.009 64. BD ( 1) S 3- S 5 144. RY ( 3)Mo 1 0.46 1.31 0.031 64. BD ( 1) S 3- S 5 145. RY ( 4)Mo 1 0.28 1.78 0.028 64. BD ( 1) S 3- S 5 146. RY ( 5)Mo 1 0.05 1.82 0.012 64. BD ( 1) S 3- S 5 147. RY ( 6)Mo 1 0.05 3.66 0.018 64. BD ( 1) S 3- S 5 148. RY ( 7)Mo 1 0.16 2.67 0.026 64. BD ( 1) S 3- S 5 149. RY ( 8)Mo 1 0.30 4.28 0.045 64. BD ( 1) S 3- S 5 150. RY ( 9)Mo 1 0.07 3.59 0.019 64. BD ( 1) S 3- S 5 151. RY (10)Mo 1 0.05 2.49 0.015 64. BD ( 1) S 3- S 5 152. RY (11)Mo 1 0.19 2.79 0.029 64. BD ( 1) S 3- S 5 154. RY (13)Mo 1 0.35 6.35 0.059 64. BD ( 1) S 3- S 5 155. RY (14)Mo 1 0.10 3.22 0.023 64. BD ( 1) S 3- S 5 157. RY (16)Mo 1 0.07 3.11 0.019 64. BD ( 1) S 3- S 5 158. RY (17)Mo 1 0.24 3.04 0.034 64. BD ( 1) S 3- S 5 159. RY (18)Mo 1 0.11 4.35 0.027 64. BD ( 1) S 3- S 5 162. RY (21)Mo 1 0.06 3.65 0.019 64. BD ( 1) S 3- S 5 164. RY (23)Mo 1 0.05 4.20 0.018 64. BD ( 1) S 3- S 5 165. RY (24)Mo 1 0.03 4.65 0.016 64. BD ( 1) S 3- S 5 166. RY (25)Mo 1 0.11 6.41 0.033 64. BD ( 1) S 3- S 5 173. RY (32)Mo 1 0.03 3.64 0.013 64. BD ( 1) S 3- S 5 176. RY (35)Mo 1 0.11 5.34 0.030 64. BD ( 1) S 3- S 5 180. RY (39)Mo 1 0.04 9.75 0.026 64. BD ( 1) S 3- S 5 181. RY (40)Mo 1 0.06 7.43 0.027 64. BD ( 1) S 3- S 5 182. RY (41)Mo 1 0.10 16.30 0.052 64. BD ( 1) S 3- S 5 184. RY (43)Mo 1 0.05 5.02 0.021 64. BD ( 1) S 3- S 5 186. RY (45)Mo 1 0.04 8.37 0.022 64. BD ( 1) S 3- S 5 187. RY (46)Mo 1 0.05 7.97 0.026 64. BD ( 1) S 3- S 5 191. RY (50)Mo 1 0.05 9.82 0.029 64. BD ( 1) S 3- S 5 204. RY (63)Mo 1 0.06 4.79 0.022 64. BD ( 1) S 3- S 5 208. RY (67)Mo 1 0.03 5.01 0.016 64. BD ( 1) S 3- S 5 209. RY (68)Mo 1 0.06 14.52 0.037 64. BD ( 1) S 3- S 5 210. RY (69)Mo 1 0.07 16.52 0.042 64. BD ( 1) S 3- S 5 211. RY (70)Mo 1 0.04 6.35 0.019 64. BD ( 1) S 3- S 5 561. RY ( 1) O 8 0.11 1.46 0.016 64. BD ( 1) S 3- S 5 562. RY ( 2) O 8 0.09 2.89 0.021 64. BD ( 1) S 3- S 5 563. RY ( 3) O 8 0.05 3.81 0.017 65. BD ( 1) S 4- S 40 103. BD*( 2)Mo 1- O 8 0.07 0.49 0.007 65. BD ( 1) S 4- S 40 104. BD*( 3)Mo 1- O 8 0.04 0.61 0.006 65. BD ( 1) S 4- S 40 142. RY ( 1)Mo 1 0.05 1.92 0.012 65. BD ( 1) S 4- S 40 154. RY (13)Mo 1 0.03 6.38 0.016 65. BD ( 1) S 4- S 40 564. RY ( 4) O 8 0.04 2.35 0.012 66. BD ( 1) S 5- S 40 103. BD*( 2)Mo 1- O 8 0.05 0.49 0.006 66. BD ( 1) S 5- S 40 104. BD*( 3)Mo 1- O 8 0.04 0.61 0.006 66. BD ( 1) S 5- S 40 142. RY ( 1)Mo 1 0.05 1.92 0.012 66. BD ( 1) S 5- S 40 154. RY (13)Mo 1 0.03 6.38 0.017 66. BD ( 1) S 5- S 40 564. RY ( 4) O 8 0.04 2.35 0.012 within unit 2 44. LP ( 1) S 2 107. BD*( 1) S 4- S 40 0.66 0.49 0.023 45. LP ( 2) S 2 107. BD*( 1) S 4- S 40 1.14 0.27 0.022 45. LP ( 2) S 2 335. RY ( 1) S 4 0.35 0.93 0.023 45. LP ( 2) S 2 336. RY ( 2) S 4 1.17 0.79 0.038 46. LP ( 3) S 2 105. BD*( 1) S 2- S 4 1.98 0.34 0.033 46. LP ( 3) S 2 106. BD*( 1) S 3- S 5 0.46 0.34 0.016 46. LP ( 3) S 2 107. BD*( 1) S 4- S 40 0.62 0.34 0.018 46. LP ( 3) S 2 213. RY ( 1) S 2 0.53 1.19 0.032 46. LP ( 3) S 2 214. RY ( 2) S 2 1.34 1.34 0.054 46. LP ( 3) S 2 215. RY ( 3) S 2 3.96 2.47 0.125 46. LP ( 3) S 2 216. RY ( 4) S 2 2.07 3.51 0.108 46. LP ( 3) S 2 217. RY ( 5) S 2 0.72 1.13 0.036 46. LP ( 3) S 2 218. RY ( 6) S 2 3.58 2.16 0.111 46. LP ( 3) S 2 220. RY ( 8) S 2 0.81 2.04 0.051 46. LP ( 3) S 2 222. RY (10) S 2 1.43 2.38 0.074 46. LP ( 3) S 2 224. RY (12) S 2 0.28 2.12 0.031 46. LP ( 3) S 2 225. RY (13) S 2 1.06 2.51 0.065 46. LP ( 3) S 2 274. RY ( 1) S 3 0.33 1.22 0.025 46. LP ( 3) S 2 276. RY ( 3) S 3 1.97 2.65 0.091 46. LP ( 3) S 2 277. RY ( 4) S 3 3.36 3.15 0.130 46. LP ( 3) S 2 279. RY ( 6) S 3 2.08 2.24 0.086 46. LP ( 3) S 2 283. RY (10) S 3 0.80 2.35 0.055 46. LP ( 3) S 2 284. RY (11) S 3 0.26 2.10 0.030 46. LP ( 3) S 2 337. RY ( 3) S 4 0.40 0.97 0.025 47. LP ( 1) S 3 108. BD*( 1) S 5- S 40 0.72 0.49 0.024 47. LP ( 1) S 3 396. RY ( 1) S 5 0.25 1.15 0.022 48. LP ( 2) S 3 108. BD*( 1) S 5- S 40 0.96 0.27 0.020 48. LP ( 2) S 3 397. RY ( 2) S 5 1.27 0.79 0.040 49. LP ( 3) S 3 105. BD*( 1) S 2- S 4 0.45 0.34 0.016 49. LP ( 3) S 3 106. BD*( 1) S 3- S 5 2.23 0.34 0.035 49. LP ( 3) S 3 108. BD*( 1) S 5- S 40 0.68 0.34 0.019 49. LP ( 3) S 3 215. RY ( 3) S 2 1.62 2.47 0.080 49. LP ( 3) S 3 216. RY ( 4) S 2 3.41 3.51 0.138 49. LP ( 3) S 3 218. RY ( 6) S 2 2.04 2.16 0.084 49. LP ( 3) S 3 222. RY (10) S 2 0.73 2.38 0.053 49. LP ( 3) S 3 274. RY ( 1) S 3 0.77 1.22 0.039 49. LP ( 3) S 3 275. RY ( 2) S 3 1.45 1.34 0.056 49. LP ( 3) S 3 276. RY ( 3) S 3 4.18 2.65 0.133 49. LP ( 3) S 3 277. RY ( 4) S 3 1.71 3.15 0.093 49. LP ( 3) S 3 278. RY ( 5) S 3 0.70 1.10 0.035 49. LP ( 3) S 3 279. RY ( 6) S 3 3.32 2.24 0.109 49. LP ( 3) S 3 280. RY ( 7) S 3 0.35 1.94 0.033 49. LP ( 3) S 3 282. RY ( 9) S 3 0.92 2.39 0.059 49. LP ( 3) S 3 283. RY (10) S 3 1.85 2.35 0.083 49. LP ( 3) S 3 284. RY (11) S 3 0.30 2.10 0.031 49. LP ( 3) S 3 285. RY (12) S 3 0.64 2.28 0.048 49. LP ( 3) S 3 398. RY ( 3) S 5 0.37 0.97 0.024 51. LP ( 2) S 4 108. BD*( 1) S 5- S 40 3.08 0.30 0.038 51. LP ( 2) S 4 214. RY ( 2) S 2 0.86 1.30 0.042 51. LP ( 2) S 4 340. RY ( 6) S 4 0.26 1.36 0.024 51. LP ( 2) S 4 1742. RY ( 1) S 40 1.62 0.86 0.047 51. LP ( 2) S 4 1743. RY ( 2) S 40 0.32 0.90 0.021 53. LP ( 2) S 5 107. BD*( 1) S 4- S 40 3.11 0.30 0.038 53. LP ( 2) S 5 275. RY ( 2) S 3 0.81 1.30 0.041 53. LP ( 2) S 5 401. RY ( 6) S 5 0.26 1.34 0.024 53. LP ( 2) S 5 1742. RY ( 1) S 40 1.68 0.86 0.048 53. LP ( 2) S 5 1743. RY ( 2) S 40 0.28 0.90 0.020 59. LP ( 2) S 40 105. BD*( 1) S 2- S 4 3.00 0.30 0.038 59. LP ( 2) S 40 106. BD*( 1) S 3- S 5 3.04 0.30 0.038 59. LP ( 2) S 40 335. RY ( 1) S 4 1.83 0.96 0.053 59. LP ( 2) S 40 396. RY ( 1) S 5 1.84 0.96 0.053 59. LP ( 2) S 40 1746. RY ( 5) S 40 0.59 0.91 0.029 59. LP ( 2) S 40 1747. RY ( 6) S 40 0.26 1.57 0.026 63. BD ( 1) S 2- S 4 107. BD*( 1) S 4- S 40 0.32 0.54 0.016 63. BD ( 1) S 2- S 4 215. RY ( 3) S 2 0.54 2.67 0.048 63. BD ( 1) S 2- S 4 216. RY ( 4) S 2 0.28 3.71 0.041 63. BD ( 1) S 2- S 4 1744. RY ( 3) S 40 0.32 1.17 0.024 64. BD ( 1) S 3- S 5 108. BD*( 1) S 5- S 40 0.32 0.54 0.017 64. BD ( 1) S 3- S 5 276. RY ( 3) S 3 0.52 2.85 0.048 64. BD ( 1) S 3- S 5 1744. RY ( 3) S 40 0.34 1.17 0.025 65. BD ( 1) S 4- S 40 105. BD*( 1) S 2- S 4 0.32 0.57 0.017 65. BD ( 1) S 4- S 40 108. BD*( 1) S 5- S 40 0.32 0.57 0.017 65. BD ( 1) S 4- S 40 215. RY ( 3) S 2 0.46 2.70 0.045 65. BD ( 1) S 4- S 40 219. RY ( 7) S 2 0.28 2.23 0.032 65. BD ( 1) S 4- S 40 398. RY ( 3) S 5 0.32 1.20 0.025 65. BD ( 1) S 4- S 40 399. RY ( 4) S 5 0.47 1.27 0.031 66. BD ( 1) S 5- S 40 106. BD*( 1) S 3- S 5 0.33 0.57 0.017 66. BD ( 1) S 5- S 40 107. BD*( 1) S 4- S 40 0.32 0.57 0.017 66. BD ( 1) S 5- S 40 276. RY ( 3) S 3 0.46 2.88 0.046 66. BD ( 1) S 5- S 40 280. RY ( 7) S 3 0.32 2.17 0.033 66. BD ( 1) S 5- S 40 337. RY ( 3) S 4 0.32 1.20 0.025 66. BD ( 1) S 5- S 40 338. RY ( 4) S 4 0.49 1.27 0.032 from unit 2 to unit 3 44. LP ( 1) S 2 118. BD*( 1) C 10- H 11 0.20 0.76 0.015 44. LP ( 1) S 2 125. BD*( 1) C 16- H 19 0.04 0.74 0.007 44. LP ( 1) S 2 141. BD*( 1) C 36- H 39 0.17 0.78 0.014 44. LP ( 1) S 2 509. RY ( 1) N 7 0.03 2.23 0.011 44. LP ( 1) S 2 511. RY ( 3) N 7 0.03 3.08 0.012 44. LP ( 1) S 2 613. RY ( 1) N 9 0.03 2.14 0.010 45. LP ( 2) S 2 116. BD*( 1) N 9- C 20 0.05 0.47 0.006 45. LP ( 2) S 2 118. BD*( 1) C 10- H 11 0.30 0.54 0.016 45. LP ( 2) S 2 119. BD*( 1) C 10- H 12 0.05 0.51 0.006 45. LP ( 2) S 2 126. BD*( 1) C 20- H 21 0.19 0.56 0.013 45. LP ( 2) S 2 128. BD*( 1) C 20- H 23 0.14 0.53 0.011 45. LP ( 2) S 2 141. BD*( 1) C 36- H 39 0.06 0.56 0.007 46. LP ( 3) S 2 110. BD*( 1) N 6- C 27 0.13 0.50 0.010 46. LP ( 3) S 2 114. BD*( 1) N 7- C 33 0.09 0.51 0.008 46. LP ( 3) S 2 118. BD*( 1) C 10- H 11 0.04 0.60 0.006 46. LP ( 3) S 2 124. BD*( 1) C 16- H 18 0.10 0.62 0.010 46. LP ( 3) S 2 125. BD*( 1) C 16- H 19 0.13 0.59 0.011 46. LP ( 3) S 2 126. BD*( 1) C 20- H 21 0.03 0.62 0.005 46. LP ( 3) S 2 128. BD*( 1) C 20- H 23 0.04 0.60 0.006 46. LP ( 3) S 2 129. BD*( 1) C 24- H 25 0.03 0.60 0.006 46. LP ( 3) S 2 130. BD*( 1) C 24- H 26 0.03 0.57 0.005 46. LP ( 3) S 2 141. BD*( 1) C 36- H 39 0.04 0.62 0.006 46. LP ( 3) S 2 457. RY ( 1) N 6 1.70 2.04 0.074 46. LP ( 3) S 2 459. RY ( 3) N 6 0.67 3.06 0.057 46. LP ( 3) S 2 460. RY ( 4) N 6 0.18 3.96 0.033 46. LP ( 3) S 2 461. RY ( 5) N 6 0.09 3.86 0.023 46. LP ( 3) S 2 463. RY ( 7) N 6 0.12 3.81 0.027 46. LP ( 3) S 2 464. RY ( 8) N 6 0.35 3.58 0.045 46. LP ( 3) S 2 465. RY ( 9) N 6 0.57 3.56 0.057 46. LP ( 3) S 2 467. RY (11) N 6 0.04 4.19 0.017 46. LP ( 3) S 2 509. RY ( 1) N 7 2.09 2.07 0.083 46. LP ( 3) S 2 510. RY ( 2) N 7 0.03 2.26 0.010 46. LP ( 3) S 2 511. RY ( 3) N 7 1.32 2.92 0.078 46. LP ( 3) S 2 512. RY ( 4) N 7 0.08 4.01 0.022 46. LP ( 3) S 2 515. RY ( 7) N 7 0.07 3.76 0.020 46. LP ( 3) S 2 516. RY ( 8) N 7 0.09 3.73 0.023 46. LP ( 3) S 2 517. RY ( 9) N 7 0.21 3.84 0.036 46. LP ( 3) S 2 518. RY (10) N 7 0.23 3.51 0.036 46. LP ( 3) S 2 529. RY (21) N 7 0.03 6.01 0.017 46. LP ( 3) S 2 536. RY (28) N 7 0.03 12.32 0.023 46. LP ( 3) S 2 538. RY (30) N 7 0.05 12.77 0.031 46. LP ( 3) S 2 539. RY (31) N 7 0.03 7.33 0.019 46. LP ( 3) S 2 541. RY (33) N 7 0.03 7.17 0.018 46. LP ( 3) S 2 543. RY (35) N 7 0.03 5.42 0.017 46. LP ( 3) S 2 613. RY ( 1) N 9 1.17 1.98 0.061 46. LP ( 3) S 2 614. RY ( 2) N 9 0.06 2.64 0.016 46. LP ( 3) S 2 615. RY ( 3) N 9 0.03 2.64 0.011 46. LP ( 3) S 2 616. RY ( 4) N 9 0.03 3.76 0.013 46. LP ( 3) S 2 618. RY ( 6) N 9 0.09 3.93 0.024 46. LP ( 3) S 2 620. RY ( 8) N 9 0.38 3.53 0.046 46. LP ( 3) S 2 621. RY ( 9) N 9 0.31 3.30 0.041 46. LP ( 3) S 2 622. RY (10) N 9 0.05 4.26 0.018 46. LP ( 3) S 2 665. RY ( 1) C 10 0.04 1.84 0.010 46. LP ( 3) S 2 672. RY ( 8) C 10 0.05 2.70 0.014 46. LP ( 3) S 2 674. RY (10) C 10 0.08 3.09 0.020 46. LP ( 3) S 2 717. RY ( 1) H 11 0.11 1.49 0.016 46. LP ( 3) S 2 720. RY ( 4) H 11 0.05 2.37 0.013 46. LP ( 3) S 2 746. RY ( 1) H 12 0.06 1.05 0.010 46. LP ( 3) S 2 750. RY ( 5) H 12 0.10 2.79 0.021 46. LP ( 3) S 2 775. RY ( 1) C 13 0.06 2.23 0.015 46. LP ( 3) S 2 781. RY ( 7) C 13 0.03 3.18 0.013 46. LP ( 3) S 2 885. RY ( 1) C 16 0.10 1.44 0.015 46. LP ( 3) S 2 886. RY ( 2) C 16 0.03 2.32 0.011 46. LP ( 3) S 2 887. RY ( 3) C 16 0.06 2.78 0.016 46. LP ( 3) S 2 888. RY ( 4) C 16 0.04 2.84 0.014 46. LP ( 3) S 2 890. RY ( 6) C 16 0.18 2.08 0.024 46. LP ( 3) S 2 892. RY ( 8) C 16 0.08 2.39 0.017 46. LP ( 3) S 2 895. RY (11) C 16 0.06 2.76 0.016 46. LP ( 3) S 2 937. RY ( 1) H 17 0.03 1.36 0.008 46. LP ( 3) S 2 940. RY ( 4) H 17 0.05 2.18 0.013 46. LP ( 3) S 2 966. RY ( 1) H 18 0.24 1.74 0.026 46. LP ( 3) S 2 970. RY ( 5) H 18 0.11 2.21 0.019 46. LP ( 3) S 2 998. RY ( 4) H 19 0.05 1.73 0.012 46. LP ( 3) S 2 999. RY ( 5) H 19 0.06 3.20 0.017 46. LP ( 3) S 2 1028. RY ( 5) C 20 0.08 3.08 0.019 46. LP ( 3) S 2 1029. RY ( 6) C 20 0.07 2.02 0.016 46. LP ( 3) S 2 1031. RY ( 8) C 20 0.03 2.65 0.012 46. LP ( 3) S 2 1076. RY ( 1) H 21 0.05 1.29 0.010 46. LP ( 3) S 2 1105. RY ( 1) H 22 0.07 1.20 0.011 46. LP ( 3) S 2 1137. RY ( 4) H 23 0.04 1.78 0.010 46. LP ( 3) S 2 1138. RY ( 5) H 23 0.03 2.69 0.012 46. LP ( 3) S 2 1163. RY ( 1) C 24 0.09 2.36 0.018 46. LP ( 3) S 2 1164. RY ( 2) C 24 0.09 2.25 0.018 46. LP ( 3) S 2 1165. RY ( 3) C 24 0.04 2.73 0.013 46. LP ( 3) S 2 1166. RY ( 4) C 24 0.04 2.34 0.013 46. LP ( 3) S 2 1169. RY ( 7) C 24 0.11 3.17 0.024 46. LP ( 3) S 2 1170. RY ( 8) C 24 0.08 3.33 0.021 46. LP ( 3) S 2 1172. RY (10) C 24 0.03 4.36 0.015 46. LP ( 3) S 2 1215. RY ( 1) H 25 0.12 1.88 0.019 46. LP ( 3) S 2 1218. RY ( 4) H 25 0.11 1.80 0.017 46. LP ( 3) S 2 1248. RY ( 5) H 26 0.05 2.81 0.016 46. LP ( 3) S 2 1273. RY ( 1) C 27 0.20 2.85 0.030 46. LP ( 3) S 2 1275. RY ( 3) C 27 0.04 2.49 0.013 46. LP ( 3) S 2 1277. RY ( 5) C 27 0.03 3.35 0.013 46. LP ( 3) S 2 1279. RY ( 7) C 27 0.03 3.40 0.013 46. LP ( 3) S 2 1280. RY ( 8) C 27 0.06 4.66 0.021 46. LP ( 3) S 2 1283. RY (11) C 27 0.03 3.73 0.013 46. LP ( 3) S 2 1284. RY (12) C 27 0.04 3.96 0.015 46. LP ( 3) S 2 1290. RY (18) C 27 0.03 4.09 0.013 46. LP ( 3) S 2 1291. RY (19) C 27 0.04 4.83 0.019 46. LP ( 3) S 2 1386. RY ( 4) C 30 0.03 2.58 0.011 46. LP ( 3) S 2 1389. RY ( 7) C 30 0.10 3.07 0.022 46. LP ( 3) S 2 1390. RY ( 8) C 30 0.03 3.08 0.011 46. LP ( 3) S 2 1435. RY ( 1) H 31 0.04 1.56 0.010 46. LP ( 3) S 2 1468. RY ( 5) H 32 0.05 2.63 0.015 46. LP ( 3) S 2 1493. RY ( 1) C 33 0.18 2.25 0.025 46. LP ( 3) S 2 1499. RY ( 7) C 33 0.06 3.38 0.018 46. LP ( 3) S 2 1500. RY ( 8) C 33 0.06 4.24 0.021 46. LP ( 3) S 2 1504. RY (12) C 33 0.08 2.98 0.019 46. LP ( 3) S 2 1505. RY (13) C 33 0.04 3.87 0.016 46. LP ( 3) S 2 1606. RY ( 4) C 36 0.05 2.95 0.015 46. LP ( 3) S 2 1608. RY ( 6) C 36 0.14 2.17 0.022 46. LP ( 3) S 2 1611. RY ( 9) C 36 0.03 2.82 0.012 46. LP ( 3) S 2 1655. RY ( 1) H 37 0.04 1.33 0.009 46. LP ( 3) S 2 1658. RY ( 4) H 37 0.10 1.78 0.017 46. LP ( 3) S 2 1659. RY ( 5) H 37 0.05 3.16 0.016 46. LP ( 3) S 2 1684. RY ( 1) H 38 0.05 1.58 0.011 46. LP ( 3) S 2 1687. RY ( 4) H 38 0.04 1.75 0.011 46. LP ( 3) S 2 1713. RY ( 1) H 39 0.11 1.40 0.015 47. LP ( 1) S 3 110. BD*( 1) N 6- C 27 0.03 0.66 0.006 47. LP ( 1) S 3 123. BD*( 1) C 16- H 17 0.09 0.77 0.011 47. LP ( 1) S 3 125. BD*( 1) C 16- H 19 0.08 0.74 0.010 47. LP ( 1) S 3 134. BD*( 1) C 30- H 31 0.10 0.76 0.011 47. LP ( 1) S 3 139. BD*( 1) C 36- H 37 0.04 0.74 0.007 47. LP ( 1) S 3 457. RY ( 1) N 6 0.03 2.19 0.010 47. LP ( 1) S 3 459. RY ( 3) N 6 0.03 3.22 0.012 47. LP ( 1) S 3 613. RY ( 1) N 9 0.04 2.13 0.011 48. LP ( 2) S 3 127. BD*( 1) C 20- H 22 0.25 0.57 0.015 48. LP ( 2) S 3 134. BD*( 1) C 30- H 31 0.50 0.54 0.021 48. LP ( 2) S 3 135. BD*( 1) C 30- H 32 0.06 0.51 0.007 48. LP ( 2) S 3 139. BD*( 1) C 36- H 37 0.03 0.52 0.005 48. LP ( 2) S 3 457. RY ( 1) N 6 0.03 1.97 0.010 49. LP ( 3) S 3 109. BD*( 1) N 6- C 10 0.06 0.52 0.007 49. LP ( 3) S 3 115. BD*( 1) N 9- C 13 0.06 0.52 0.007 49. LP ( 3) S 3 123. BD*( 1) C 16- H 17 0.09 0.61 0.009 49. LP ( 3) S 3 130. BD*( 1) C 24- H 26 0.05 0.57 0.007 49. LP ( 3) S 3 139. BD*( 1) C 36- H 37 0.19 0.59 0.013 49. LP ( 3) S 3 140. BD*( 1) C 36- H 38 0.04 0.61 0.006 49. LP ( 3) S 3 457. RY ( 1) N 6 2.16 2.04 0.084 49. LP ( 3) S 3 458. RY ( 2) N 6 0.10 2.33 0.019 49. LP ( 3) S 3 459. RY ( 3) N 6 1.03 3.06 0.071 49. LP ( 3) S 3 460. RY ( 4) N 6 0.13 3.96 0.028 49. LP ( 3) S 3 461. RY ( 5) N 6 0.03 3.86 0.014 49. LP ( 3) S 3 462. RY ( 6) N 6 0.03 3.84 0.013 49. LP ( 3) S 3 463. RY ( 7) N 6 0.11 3.81 0.026 49. LP ( 3) S 3 464. RY ( 8) N 6 0.10 3.58 0.024 49. LP ( 3) S 3 465. RY ( 9) N 6 0.40 3.57 0.048 49. LP ( 3) S 3 467. RY (11) N 6 0.06 4.19 0.021 49. LP ( 3) S 3 484. RY (28) N 6 0.03 9.82 0.021 49. LP ( 3) S 3 486. RY (30) N 6 0.03 8.78 0.021 49. LP ( 3) S 3 487. RY (31) N 6 0.03 7.98 0.021 49. LP ( 3) S 3 490. RY (34) N 6 0.03 5.80 0.017 49. LP ( 3) S 3 509. RY ( 1) N 7 1.73 2.07 0.076 49. LP ( 3) S 3 510. RY ( 2) N 7 0.04 2.26 0.012 49. LP ( 3) S 3 511. RY ( 3) N 7 0.51 2.92 0.049 49. LP ( 3) S 3 512. RY ( 4) N 7 0.17 4.01 0.033 49. LP ( 3) S 3 515. RY ( 7) N 7 0.06 3.76 0.018 49. LP ( 3) S 3 516. RY ( 8) N 7 0.17 3.73 0.032 49. LP ( 3) S 3 517. RY ( 9) N 7 0.31 3.84 0.043 49. LP ( 3) S 3 518. RY (10) N 7 0.43 3.51 0.049 49. LP ( 3) S 3 613. RY ( 1) N 9 1.25 1.98 0.063 49. LP ( 3) S 3 614. RY ( 2) N 9 0.09 2.64 0.020 49. LP ( 3) S 3 615. RY ( 3) N 9 0.04 2.64 0.013 49. LP ( 3) S 3 616. RY ( 4) N 9 0.04 3.76 0.015 49. LP ( 3) S 3 618. RY ( 6) N 9 0.04 3.93 0.016 49. LP ( 3) S 3 620. RY ( 8) N 9 0.49 3.53 0.053 49. LP ( 3) S 3 621. RY ( 9) N 9 0.23 3.30 0.035 49. LP ( 3) S 3 622. RY (10) N 9 0.06 4.26 0.021 49. LP ( 3) S 3 665. RY ( 1) C 10 0.03 1.84 0.010 49. LP ( 3) S 3 666. RY ( 2) C 10 0.03 2.43 0.011 49. LP ( 3) S 3 667. RY ( 3) C 10 0.03 2.65 0.012 49. LP ( 3) S 3 668. RY ( 4) C 10 0.03 2.61 0.012 49. LP ( 3) S 3 671. RY ( 7) C 10 0.04 3.68 0.014 49. LP ( 3) S 3 672. RY ( 8) C 10 0.03 2.70 0.012 49. LP ( 3) S 3 673. RY ( 9) C 10 0.03 3.50 0.012 49. LP ( 3) S 3 674. RY (10) C 10 0.15 3.09 0.027 49. LP ( 3) S 3 676. RY (12) C 10 0.03 4.28 0.013 49. LP ( 3) S 3 677. RY (13) C 10 0.03 3.03 0.012 49. LP ( 3) S 3 717. RY ( 1) H 11 0.06 1.49 0.012 49. LP ( 3) S 3 720. RY ( 4) H 11 0.04 2.38 0.012 49. LP ( 3) S 3 746. RY ( 1) H 12 0.07 1.05 0.011 49. LP ( 3) S 3 750. RY ( 5) H 12 0.07 2.79 0.018 49. LP ( 3) S 3 775. RY ( 1) C 13 0.05 2.23 0.013 49. LP ( 3) S 3 779. RY ( 5) C 13 0.03 3.05 0.012 49. LP ( 3) S 3 781. RY ( 7) C 13 0.03 3.18 0.013 49. LP ( 3) S 3 785. RY (11) C 13 0.05 3.29 0.016 49. LP ( 3) S 3 811. RY (37) C 13 0.03 4.99 0.015 49. LP ( 3) S 3 887. RY ( 3) C 16 0.03 2.78 0.011 49. LP ( 3) S 3 888. RY ( 4) C 16 0.07 2.84 0.018 49. LP ( 3) S 3 889. RY ( 5) C 16 0.03 3.04 0.011 49. LP ( 3) S 3 890. RY ( 6) C 16 0.11 2.08 0.019 49. LP ( 3) S 3 892. RY ( 8) C 16 0.04 2.39 0.012 49. LP ( 3) S 3 900. RY (16) C 16 0.03 3.29 0.012 49. LP ( 3) S 3 937. RY ( 1) H 17 0.07 1.36 0.013 49. LP ( 3) S 3 940. RY ( 4) H 17 0.03 2.18 0.010 49. LP ( 3) S 3 995. RY ( 1) H 19 0.03 1.28 0.008 49. LP ( 3) S 3 998. RY ( 4) H 19 0.11 1.73 0.017 49. LP ( 3) S 3 999. RY ( 5) H 19 0.04 3.20 0.015 49. LP ( 3) S 3 1028. RY ( 5) C 20 0.05 3.08 0.016 49. LP ( 3) S 3 1029. RY ( 6) C 20 0.07 2.02 0.015 49. LP ( 3) S 3 1105. RY ( 1) H 22 0.12 1.20 0.015 49. LP ( 3) S 3 1137. RY ( 4) H 23 0.03 1.78 0.009 49. LP ( 3) S 3 1138. RY ( 5) H 23 0.04 2.69 0.014 49. LP ( 3) S 3 1163. RY ( 1) C 24 0.10 2.36 0.020 49. LP ( 3) S 3 1164. RY ( 2) C 24 0.04 2.25 0.012 49. LP ( 3) S 3 1165. RY ( 3) C 24 0.04 2.73 0.012 49. LP ( 3) S 3 1166. RY ( 4) C 24 0.06 2.34 0.015 49. LP ( 3) S 3 1169. RY ( 7) C 24 0.09 3.17 0.022 49. LP ( 3) S 3 1170. RY ( 8) C 24 0.06 3.33 0.018 49. LP ( 3) S 3 1175. RY (13) C 24 0.03 3.49 0.012 49. LP ( 3) S 3 1215. RY ( 1) H 25 0.07 1.88 0.015 49. LP ( 3) S 3 1218. RY ( 4) H 25 0.06 1.80 0.014 49. LP ( 3) S 3 1248. RY ( 5) H 26 0.07 2.81 0.018 49. LP ( 3) S 3 1273. RY ( 1) C 27 0.21 2.85 0.031 49. LP ( 3) S 3 1277. RY ( 5) C 27 0.05 3.35 0.016 49. LP ( 3) S 3 1279. RY ( 7) C 27 0.07 3.40 0.019 49. LP ( 3) S 3 1280. RY ( 8) C 27 0.06 4.66 0.020 49. LP ( 3) S 3 1288. RY (16) C 27 0.05 3.88 0.017 49. LP ( 3) S 3 1354. RY ( 1) H 29 0.03 1.12 0.007 49. LP ( 3) S 3 1389. RY ( 7) C 30 0.06 3.07 0.017 49. LP ( 3) S 3 1390. RY ( 8) C 30 0.03 3.08 0.012 49. LP ( 3) S 3 1435. RY ( 1) H 31 0.10 1.56 0.016 49. LP ( 3) S 3 1438. RY ( 4) H 31 0.03 2.35 0.010 49. LP ( 3) S 3 1468. RY ( 5) H 32 0.05 2.63 0.014 49. LP ( 3) S 3 1493. RY ( 1) C 33 0.16 2.25 0.024 49. LP ( 3) S 3 1500. RY ( 8) C 33 0.06 4.24 0.019 49. LP ( 3) S 3 1504. RY (12) C 33 0.06 2.98 0.017 49. LP ( 3) S 3 1603. RY ( 1) C 36 0.19 1.63 0.023 49. LP ( 3) S 3 1604. RY ( 2) C 36 0.12 2.24 0.021 49. LP ( 3) S 3 1605. RY ( 3) C 36 0.04 2.71 0.013 49. LP ( 3) S 3 1606. RY ( 4) C 36 0.07 2.95 0.018 49. LP ( 3) S 3 1608. RY ( 6) C 36 0.20 2.17 0.027 49. LP ( 3) S 3 1609. RY ( 7) C 36 0.03 2.83 0.011 49. LP ( 3) S 3 1611. RY ( 9) C 36 0.11 2.82 0.023 49. LP ( 3) S 3 1615. RY (13) C 36 0.06 3.61 0.018 49. LP ( 3) S 3 1658. RY ( 4) H 37 0.03 1.78 0.010 49. LP ( 3) S 3 1659. RY ( 5) H 37 0.06 3.16 0.017 49. LP ( 3) S 3 1684. RY ( 1) H 38 0.13 1.58 0.018 49. LP ( 3) S 3 1687. RY ( 4) H 38 0.13 1.75 0.019 49. LP ( 3) S 3 1713. RY ( 1) H 39 0.09 1.40 0.014 49. LP ( 3) S 3 1716. RY ( 4) H 39 0.03 3.08 0.013 51. LP ( 2) S 4 1105. RY ( 1) H 22 0.04 1.16 0.008 53. LP ( 2) S 5 127. BD*( 1) C 20- H 22 0.17 0.59 0.012 53. LP ( 2) S 5 1105. RY ( 1) H 22 0.06 1.16 0.011 63. BD ( 1) S 2- S 4 118. BD*( 1) C 10- H 11 0.03 0.80 0.006 63. BD ( 1) S 2- S 4 141. BD*( 1) C 36- H 39 0.05 0.82 0.008 63. BD ( 1) S 2- S 4 457. RY ( 1) N 6 0.04 2.24 0.012 63. BD ( 1) S 2- S 4 459. RY ( 3) N 6 0.08 3.26 0.021 63. BD ( 1) S 2- S 4 460. RY ( 4) N 6 0.04 4.16 0.016 63. BD ( 1) S 2- S 4 461. RY ( 5) N 6 0.05 4.06 0.018 63. BD ( 1) S 2- S 4 463. RY ( 7) N 6 0.03 4.01 0.014 63. BD ( 1) S 2- S 4 464. RY ( 8) N 6 0.10 3.78 0.024 63. BD ( 1) S 2- S 4 465. RY ( 9) N 6 0.03 3.76 0.013 63. BD ( 1) S 2- S 4 509. RY ( 1) N 7 0.33 2.27 0.035 63. BD ( 1) S 2- S 4 510. RY ( 2) N 7 0.08 2.46 0.018 63. BD ( 1) S 2- S 4 511. RY ( 3) N 7 0.15 3.12 0.027 63. BD ( 1) S 2- S 4 613. RY ( 1) N 9 0.05 2.18 0.013 63. BD ( 1) S 2- S 4 717. RY ( 1) H 11 0.06 1.69 0.013 63. BD ( 1) S 2- S 4 966. RY ( 1) H 18 0.04 1.94 0.011 63. BD ( 1) S 2- S 4 1163. RY ( 1) C 24 0.05 2.56 0.014 63. BD ( 1) S 2- S 4 1493. RY ( 1) C 33 0.04 2.45 0.013 63. BD ( 1) S 2- S 4 1603. RY ( 1) C 36 0.04 1.83 0.011 63. BD ( 1) S 2- S 4 1604. RY ( 2) C 36 0.05 2.44 0.014 63. BD ( 1) S 2- S 4 1713. RY ( 1) H 39 0.09 1.60 0.015 64. BD ( 1) S 3- S 5 457. RY ( 1) N 6 0.41 2.24 0.038 64. BD ( 1) S 3- S 5 458. RY ( 2) N 6 0.05 2.53 0.015 64. BD ( 1) S 3- S 5 459. RY ( 3) N 6 0.08 3.26 0.021 64. BD ( 1) S 3- S 5 465. RY ( 9) N 6 0.03 3.76 0.013 64. BD ( 1) S 3- S 5 509. RY ( 1) N 7 0.04 2.27 0.012 64. BD ( 1) S 3- S 5 512. RY ( 4) N 7 0.06 4.20 0.020 64. BD ( 1) S 3- S 5 515. RY ( 7) N 7 0.04 3.96 0.015 64. BD ( 1) S 3- S 5 517. RY ( 9) N 7 0.05 4.04 0.019 64. BD ( 1) S 3- S 5 518. RY (10) N 7 0.04 3.71 0.016 64. BD ( 1) S 3- S 5 613. RY ( 1) N 9 0.04 2.18 0.011 64. BD ( 1) S 3- S 5 937. RY ( 1) H 17 0.07 1.55 0.014 64. BD ( 1) S 3- S 5 966. RY ( 1) H 18 0.07 1.94 0.015 64. BD ( 1) S 3- S 5 1163. RY ( 1) C 24 0.03 2.55 0.011 64. BD ( 1) S 3- S 5 1273. RY ( 1) C 27 0.04 3.05 0.013 64. BD ( 1) S 3- S 5 1604. RY ( 2) C 36 0.03 2.44 0.010 from unit 3 to unit 1 54. LP ( 1) N 6 100. LV ( 1)Mo 1 24.30 0.21 0.091 54. LP ( 1) N 6 101. LV ( 2)Mo 1 4.84 0.91 0.084 54. LP ( 1) N 6 103. BD*( 2)Mo 1- O 8 0.31 0.34 0.013 54. LP ( 1) N 6 104. BD*( 3)Mo 1- O 8 2.70 0.46 0.044 54. LP ( 1) N 6 142. RY ( 1)Mo 1 0.41 1.77 0.034 54. LP ( 1) N 6 145. RY ( 4)Mo 1 0.11 1.67 0.017 54. LP ( 1) N 6 146. RY ( 5)Mo 1 0.16 1.70 0.021 54. LP ( 1) N 6 147. RY ( 6)Mo 1 0.16 3.54 0.030 54. LP ( 1) N 6 148. RY ( 7)Mo 1 0.09 2.55 0.019 54. LP ( 1) N 6 149. RY ( 8)Mo 1 0.47 4.17 0.056 54. LP ( 1) N 6 151. RY (10)Mo 1 0.04 2.37 0.012 54. LP ( 1) N 6 152. RY (11)Mo 1 0.07 2.67 0.017 54. LP ( 1) N 6 153. RY (12)Mo 1 0.13 2.45 0.022 54. LP ( 1) N 6 154. RY (13)Mo 1 0.30 6.23 0.055 54. LP ( 1) N 6 155. RY (14)Mo 1 0.05 3.10 0.015 54. LP ( 1) N 6 157. RY (16)Mo 1 0.12 2.99 0.024 54. LP ( 1) N 6 158. RY (17)Mo 1 0.03 2.92 0.012 54. LP ( 1) N 6 159. RY (18)Mo 1 0.06 4.24 0.021 54. LP ( 1) N 6 161. RY (20)Mo 1 0.03 3.43 0.013 54. LP ( 1) N 6 162. RY (21)Mo 1 0.09 3.53 0.023 54. LP ( 1) N 6 164. RY (23)Mo 1 0.12 4.08 0.027 54. LP ( 1) N 6 166. RY (25)Mo 1 0.11 6.29 0.033 54. LP ( 1) N 6 167. RY (26)Mo 1 0.03 3.30 0.013 54. LP ( 1) N 6 172. RY (31)Mo 1 0.08 3.57 0.022 54. LP ( 1) N 6 173. RY (32)Mo 1 0.04 3.52 0.016 54. LP ( 1) N 6 176. RY (35)Mo 1 0.07 5.22 0.024 54. LP ( 1) N 6 178. RY (37)Mo 1 0.04 4.07 0.017 54. LP ( 1) N 6 180. RY (39)Mo 1 0.05 9.63 0.027 54. LP ( 1) N 6 181. RY (40)Mo 1 0.03 7.31 0.020 54. LP ( 1) N 6 182. RY (41)Mo 1 0.06 16.19 0.040 54. LP ( 1) N 6 184. RY (43)Mo 1 0.03 4.90 0.015 54. LP ( 1) N 6 186. RY (45)Mo 1 0.09 8.25 0.034 54. LP ( 1) N 6 188. RY (47)Mo 1 0.03 7.00 0.020 54. LP ( 1) N 6 190. RY (49)Mo 1 0.05 5.26 0.020 54. LP ( 1) N 6 191. RY (50)Mo 1 0.06 9.70 0.030 54. LP ( 1) N 6 195. RY (54)Mo 1 0.04 4.42 0.016 54. LP ( 1) N 6 202. RY (61)Mo 1 0.03 3.77 0.013 54. LP ( 1) N 6 204. RY (63)Mo 1 0.08 4.67 0.024 54. LP ( 1) N 6 209. RY (68)Mo 1 0.05 14.40 0.035 54. LP ( 1) N 6 210. RY (69)Mo 1 0.06 16.40 0.039 54. LP ( 1) N 6 563. RY ( 3) O 8 0.10 3.69 0.024 55. LP ( 1) N 7 100. LV ( 1)Mo 1 24.17 0.21 0.090 55. LP ( 1) N 7 101. LV ( 2)Mo 1 4.62 0.91 0.082 55. LP ( 1) N 7 102. BD*( 1)Mo 1- O 8 0.25 0.30 0.011 55. LP ( 1) N 7 103. BD*( 2)Mo 1- O 8 0.09 0.34 0.007 55. LP ( 1) N 7 104. BD*( 3)Mo 1- O 8 2.72 0.46 0.044 55. LP ( 1) N 7 142. RY ( 1)Mo 1 0.34 1.76 0.031 55. LP ( 1) N 7 143. RY ( 2)Mo 1 0.03 1.18 0.008 55. LP ( 1) N 7 145. RY ( 4)Mo 1 0.16 1.66 0.021 55. LP ( 1) N 7 147. RY ( 6)Mo 1 0.18 3.54 0.032 55. LP ( 1) N 7 148. RY ( 7)Mo 1 0.36 2.55 0.038 55. LP ( 1) N 7 149. RY ( 8)Mo 1 0.28 4.17 0.043 55. LP ( 1) N 7 151. RY (10)Mo 1 0.10 2.37 0.019 55. LP ( 1) N 7 152. RY (11)Mo 1 0.04 2.67 0.013 55. LP ( 1) N 7 154. RY (13)Mo 1 0.28 6.23 0.053 55. LP ( 1) N 7 156. RY (15)Mo 1 0.04 2.97 0.013 55. LP ( 1) N 7 157. RY (16)Mo 1 0.09 2.99 0.021 55. LP ( 1) N 7 158. RY (17)Mo 1 0.05 2.92 0.015 55. LP ( 1) N 7 159. RY (18)Mo 1 0.07 4.23 0.022 55. LP ( 1) N 7 160. RY (19)Mo 1 0.06 2.40 0.015 55. LP ( 1) N 7 161. RY (20)Mo 1 0.06 3.43 0.018 55. LP ( 1) N 7 164. RY (23)Mo 1 0.08 4.08 0.023 55. LP ( 1) N 7 166. RY (25)Mo 1 0.11 6.29 0.033 55. LP ( 1) N 7 167. RY (26)Mo 1 0.05 3.30 0.016 55. LP ( 1) N 7 169. RY (28)Mo 1 0.05 3.18 0.016 55. LP ( 1) N 7 174. RY (33)Mo 1 0.06 4.32 0.020 55. LP ( 1) N 7 176. RY (35)Mo 1 0.09 5.22 0.027 55. LP ( 1) N 7 178. RY (37)Mo 1 0.04 4.07 0.015 55. LP ( 1) N 7 180. RY (39)Mo 1 0.04 9.63 0.024 55. LP ( 1) N 7 182. RY (41)Mo 1 0.07 16.18 0.044 55. LP ( 1) N 7 184. RY (43)Mo 1 0.03 4.90 0.015 55. LP ( 1) N 7 186. RY (45)Mo 1 0.06 8.25 0.027 55. LP ( 1) N 7 187. RY (46)Mo 1 0.04 7.85 0.023 55. LP ( 1) N 7 191. RY (50)Mo 1 0.07 9.70 0.032 55. LP ( 1) N 7 204. RY (63)Mo 1 0.11 4.67 0.028 55. LP ( 1) N 7 205. RY (64)Mo 1 0.03 3.79 0.013 55. LP ( 1) N 7 209. RY (68)Mo 1 0.05 14.40 0.035 55. LP ( 1) N 7 210. RY (69)Mo 1 0.05 16.40 0.035 55. LP ( 1) N 7 211. RY (70)Mo 1 0.04 6.23 0.019 55. LP ( 1) N 7 563. RY ( 3) O 8 0.07 3.69 0.020 55. LP ( 1) N 7 564. RY ( 4) O 8 0.03 2.19 0.009 57. LP ( 1) N 9 101. LV ( 2)Mo 1 2.90 0.90 0.065 57. LP ( 1) N 9 102. BD*( 1)Mo 1- O 8 3.31 0.29 0.039 57. LP ( 1) N 9 103. BD*( 2)Mo 1- O 8 13.33 0.33 0.084 57. LP ( 1) N 9 104. BD*( 3)Mo 1- O 8 3.98 0.45 0.053 57. LP ( 1) N 9 144. RY ( 3)Mo 1 0.03 1.18 0.007 57. LP ( 1) N 9 145. RY ( 4)Mo 1 0.04 1.65 0.011 57. LP ( 1) N 9 147. RY ( 6)Mo 1 0.21 3.53 0.034 57. LP ( 1) N 9 149. RY ( 8)Mo 1 0.10 4.16 0.025 57. LP ( 1) N 9 150. RY ( 9)Mo 1 0.59 3.46 0.057 57. LP ( 1) N 9 154. RY (13)Mo 1 0.13 6.22 0.036 57. LP ( 1) N 9 155. RY (14)Mo 1 0.11 3.09 0.023 57. LP ( 1) N 9 156. RY (15)Mo 1 0.08 2.96 0.019 57. LP ( 1) N 9 157. RY (16)Mo 1 0.07 2.98 0.018 57. LP ( 1) N 9 158. RY (17)Mo 1 0.03 2.91 0.011 57. LP ( 1) N 9 159. RY (18)Mo 1 0.04 4.22 0.017 57. LP ( 1) N 9 164. RY (23)Mo 1 0.09 4.07 0.024 57. LP ( 1) N 9 165. RY (24)Mo 1 0.12 4.52 0.030 57. LP ( 1) N 9 166. RY (25)Mo 1 0.11 6.28 0.034 57. LP ( 1) N 9 167. RY (26)Mo 1 0.03 3.29 0.013 57. LP ( 1) N 9 174. RY (33)Mo 1 0.03 4.31 0.013 57. LP ( 1) N 9 176. RY (35)Mo 1 0.10 5.21 0.029 57. LP ( 1) N 9 180. RY (39)Mo 1 0.04 9.62 0.024 57. LP ( 1) N 9 181. RY (40)Mo 1 0.03 7.30 0.018 57. LP ( 1) N 9 182. RY (41)Mo 1 0.07 16.17 0.041 57. LP ( 1) N 9 184. RY (43)Mo 1 0.03 4.89 0.016 57. LP ( 1) N 9 186. RY (45)Mo 1 0.04 8.24 0.023 57. LP ( 1) N 9 188. RY (47)Mo 1 0.03 6.99 0.017 57. LP ( 1) N 9 191. RY (50)Mo 1 0.06 9.69 0.030 57. LP ( 1) N 9 198. RY (57)Mo 1 0.09 3.86 0.023 57. LP ( 1) N 9 203. RY (62)Mo 1 0.04 3.47 0.014 57. LP ( 1) N 9 204. RY (63)Mo 1 0.11 4.66 0.029 57. LP ( 1) N 9 205. RY (64)Mo 1 0.04 3.78 0.016 57. LP ( 1) N 9 207. RY (66)Mo 1 0.07 4.11 0.021 57. LP ( 1) N 9 209. RY (68)Mo 1 0.05 14.39 0.032 57. LP ( 1) N 9 210. RY (69)Mo 1 0.05 16.39 0.035 57. LP ( 1) N 9 211. RY (70)Mo 1 0.03 6.22 0.016 57. LP ( 1) N 9 564. RY ( 4) O 8 0.12 2.19 0.020 57. LP ( 1) N 9 586. RY (26) O 8 0.03 12.17 0.026 57. LP ( 1) N 9 605. RY (45) O 8 0.03 14.82 0.025 67. BD ( 1) N 6- C 10 100. LV ( 1)Mo 1 2.63 0.51 0.046 67. BD ( 1) N 6- C 10 101. LV ( 2)Mo 1 0.48 1.21 0.030 67. BD ( 1) N 6- C 10 102. BD*( 1)Mo 1- O 8 0.37 0.60 0.019 67. BD ( 1) N 6- C 10 104. BD*( 3)Mo 1- O 8 0.52 0.75 0.025 67. BD ( 1) N 6- C 10 144. RY ( 3)Mo 1 0.13 1.48 0.017 67. BD ( 1) N 6- C 10 146. RY ( 5)Mo 1 0.08 2.00 0.016 67. BD ( 1) N 6- C 10 148. RY ( 7)Mo 1 0.15 2.85 0.027 67. BD ( 1) N 6- C 10 151. RY (10)Mo 1 0.06 2.66 0.016 67. BD ( 1) N 6- C 10 152. RY (11)Mo 1 0.06 2.97 0.017 67. BD ( 1) N 6- C 10 159. RY (18)Mo 1 0.08 4.53 0.024 67. BD ( 1) N 6- C 10 162. RY (21)Mo 1 0.03 3.83 0.012 67. BD ( 1) N 6- C 10 561. RY ( 1) O 8 0.03 1.64 0.009 67. BD ( 1) N 6- C 10 563. RY ( 3) O 8 0.04 3.99 0.015 68. BD ( 1) N 6- C 27 100. LV ( 1)Mo 1 1.64 0.50 0.036 68. BD ( 1) N 6- C 27 101. LV ( 2)Mo 1 0.50 1.20 0.031 68. BD ( 1) N 6- C 27 102. BD*( 1)Mo 1- O 8 0.04 0.59 0.006 68. BD ( 1) N 6- C 27 103. BD*( 2)Mo 1- O 8 0.06 0.63 0.008 68. BD ( 1) N 6- C 27 104. BD*( 3)Mo 1- O 8 0.40 0.75 0.022 68. BD ( 1) N 6- C 27 142. RY ( 1)Mo 1 0.11 2.05 0.019 68. BD ( 1) N 6- C 27 146. RY ( 5)Mo 1 0.04 1.99 0.011 68. BD ( 1) N 6- C 27 149. RY ( 8)Mo 1 0.04 4.45 0.017 68. BD ( 1) N 6- C 27 151. RY (10)Mo 1 0.05 2.66 0.014 68. BD ( 1) N 6- C 27 155. RY (14)Mo 1 0.06 3.39 0.018 68. BD ( 1) N 6- C 27 156. RY (15)Mo 1 0.03 3.25 0.012 68. BD ( 1) N 6- C 27 159. RY (18)Mo 1 0.03 4.52 0.015 69. BD ( 1) N 6- C 36 100. LV ( 1)Mo 1 3.03 0.50 0.049 69. BD ( 1) N 6- C 36 101. LV ( 2)Mo 1 0.25 1.20 0.022 69. BD ( 1) N 6- C 36 102. BD*( 1)Mo 1- O 8 0.34 0.60 0.018 69. BD ( 1) N 6- C 36 103. BD*( 2)Mo 1- O 8 0.30 0.63 0.018 69. BD ( 1) N 6- C 36 104. BD*( 3)Mo 1- O 8 0.31 0.75 0.019 69. BD ( 1) N 6- C 36 143. RY ( 2)Mo 1 0.07 1.47 0.013 69. BD ( 1) N 6- C 36 144. RY ( 3)Mo 1 0.04 1.48 0.010 69. BD ( 1) N 6- C 36 148. RY ( 7)Mo 1 0.09 2.84 0.020 69. BD ( 1) N 6- C 36 154. RY (13)Mo 1 0.03 6.52 0.016 69. BD ( 1) N 6- C 36 155. RY (14)Mo 1 0.05 3.40 0.017 69. BD ( 1) N 6- C 36 156. RY (15)Mo 1 0.03 3.26 0.012 69. BD ( 1) N 6- C 36 157. RY (16)Mo 1 0.03 3.28 0.013 69. BD ( 1) N 6- C 36 158. RY (17)Mo 1 0.03 3.21 0.012 69. BD ( 1) N 6- C 36 162. RY (21)Mo 1 0.03 3.82 0.012 69. BD ( 1) N 6- C 36 566. RY ( 6) O 8 0.03 2.86 0.011 70. BD ( 1) N 7- C 16 100. LV ( 1)Mo 1 2.84 0.50 0.048 70. BD ( 1) N 7- C 16 101. LV ( 2)Mo 1 0.22 1.20 0.021 70. BD ( 1) N 7- C 16 103. BD*( 2)Mo 1- O 8 0.47 0.63 0.022 70. BD ( 1) N 7- C 16 104. BD*( 3)Mo 1- O 8 0.32 0.75 0.019 70. BD ( 1) N 7- C 16 144. RY ( 3)Mo 1 0.14 1.48 0.018 70. BD ( 1) N 7- C 16 146. RY ( 5)Mo 1 0.05 1.99 0.012 70. BD ( 1) N 7- C 16 148. RY ( 7)Mo 1 0.12 2.84 0.024 70. BD ( 1) N 7- C 16 154. RY (13)Mo 1 0.03 6.52 0.017 70. BD ( 1) N 7- C 16 155. RY (14)Mo 1 0.03 3.40 0.012 70. BD ( 1) N 7- C 16 156. RY (15)Mo 1 0.05 3.26 0.016 70. BD ( 1) N 7- C 16 157. RY (16)Mo 1 0.04 3.28 0.015 70. BD ( 1) N 7- C 16 159. RY (18)Mo 1 0.04 4.53 0.018 70. BD ( 1) N 7- C 16 164. RY (23)Mo 1 0.03 4.37 0.014 70. BD ( 1) N 7- C 16 166. RY (25)Mo 1 0.03 6.58 0.018 70. BD ( 1) N 7- C 16 562. RY ( 2) O 8 0.03 3.07 0.012 71. BD ( 1) N 7- C 24 100. LV ( 1)Mo 1 2.11 0.51 0.041 71. BD ( 1) N 7- C 24 101. LV ( 2)Mo 1 0.67 1.20 0.036 71. BD ( 1) N 7- C 24 103. BD*( 2)Mo 1- O 8 0.43 0.64 0.021 71. BD ( 1) N 7- C 24 104. BD*( 3)Mo 1- O 8 0.31 0.75 0.019 71. BD ( 1) N 7- C 24 142. RY ( 1)Mo 1 0.16 2.06 0.023 71. BD ( 1) N 7- C 24 146. RY ( 5)Mo 1 0.06 2.00 0.013 71. BD ( 1) N 7- C 24 148. RY ( 7)Mo 1 0.05 2.85 0.016 71. BD ( 1) N 7- C 24 149. RY ( 8)Mo 1 0.11 4.46 0.029 71. BD ( 1) N 7- C 24 152. RY (11)Mo 1 0.05 2.96 0.015 71. BD ( 1) N 7- C 24 156. RY (15)Mo 1 0.03 3.26 0.012 71. BD ( 1) N 7- C 24 159. RY (18)Mo 1 0.09 4.53 0.025 71. BD ( 1) N 7- C 24 164. RY (23)Mo 1 0.06 4.37 0.021 71. BD ( 1) N 7- C 24 167. RY (26)Mo 1 0.03 3.59 0.013 72. BD ( 1) N 7- C 33 100. LV ( 1)Mo 1 2.07 0.51 0.041 72. BD ( 1) N 7- C 33 101. LV ( 2)Mo 1 0.43 1.20 0.029 72. BD ( 1) N 7- C 33 102. BD*( 1)Mo 1- O 8 0.05 0.60 0.007 72. BD ( 1) N 7- C 33 103. BD*( 2)Mo 1- O 8 0.13 0.63 0.011 72. BD ( 1) N 7- C 33 104. BD*( 3)Mo 1- O 8 0.47 0.75 0.024 72. BD ( 1) N 7- C 33 142. RY ( 1)Mo 1 0.03 2.06 0.010 72. BD ( 1) N 7- C 33 143. RY ( 2)Mo 1 0.16 1.47 0.020 72. BD ( 1) N 7- C 33 146. RY ( 5)Mo 1 0.06 2.00 0.013 72. BD ( 1) N 7- C 33 151. RY (10)Mo 1 0.09 2.66 0.019 72. BD ( 1) N 7- C 33 152. RY (11)Mo 1 0.05 2.96 0.015 72. BD ( 1) N 7- C 33 155. RY (14)Mo 1 0.04 3.40 0.015 72. BD ( 1) N 7- C 33 156. RY (15)Mo 1 0.03 3.26 0.013 72. BD ( 1) N 7- C 33 162. RY (21)Mo 1 0.03 3.82 0.014 73. BD ( 1) N 9- C 13 100. LV ( 1)Mo 1 0.06 0.50 0.007 73. BD ( 1) N 9- C 13 101. LV ( 2)Mo 1 0.21 1.20 0.020 73. BD ( 1) N 9- C 13 102. BD*( 1)Mo 1- O 8 0.91 0.59 0.029 73. BD ( 1) N 9- C 13 103. BD*( 2)Mo 1- O 8 1.18 0.63 0.034 73. BD ( 1) N 9- C 13 104. BD*( 3)Mo 1- O 8 0.07 0.74 0.009 73. BD ( 1) N 9- C 13 142. RY ( 1)Mo 1 0.12 2.05 0.020 73. BD ( 1) N 9- C 13 144. RY ( 3)Mo 1 0.07 1.47 0.013 73. BD ( 1) N 9- C 13 145. RY ( 4)Mo 1 0.04 1.95 0.011 73. BD ( 1) N 9- C 13 148. RY ( 7)Mo 1 0.03 2.84 0.011 73. BD ( 1) N 9- C 13 151. RY (10)Mo 1 0.09 2.65 0.020 73. BD ( 1) N 9- C 13 155. RY (14)Mo 1 0.05 3.39 0.016 73. BD ( 1) N 9- C 13 563. RY ( 3) O 8 0.03 3.98 0.014 74. BD ( 1) N 9- C 20 101. LV ( 2)Mo 1 0.15 1.19 0.017 74. BD ( 1) N 9- C 20 102. BD*( 1)Mo 1- O 8 0.29 0.58 0.016 74. BD ( 1) N 9- C 20 103. BD*( 2)Mo 1- O 8 0.85 0.62 0.029 74. BD ( 1) N 9- C 20 104. BD*( 3)Mo 1- O 8 1.47 0.74 0.042 74. BD ( 1) N 9- C 20 144. RY ( 3)Mo 1 0.05 1.47 0.010 74. BD ( 1) N 9- C 20 145. RY ( 4)Mo 1 0.10 1.94 0.017 74. BD ( 1) N 9- C 20 149. RY ( 8)Mo 1 0.06 4.45 0.021 74. BD ( 1) N 9- C 20 151. RY (10)Mo 1 0.05 2.65 0.015 74. BD ( 1) N 9- C 20 155. RY (14)Mo 1 0.04 3.38 0.014 74. BD ( 1) N 9- C 20 156. RY (15)Mo 1 0.04 3.25 0.014 74. BD ( 1) N 9- C 20 166. RY (25)Mo 1 0.03 6.57 0.016 74. BD ( 1) N 9- C 20 562. RY ( 2) O 8 0.15 3.05 0.027 74. BD ( 1) N 9- C 20 563. RY ( 3) O 8 0.15 3.97 0.030 74. BD ( 1) N 9- C 20 564. RY ( 4) O 8 0.08 2.48 0.018 75. BD ( 1) N 9- C 30 100. LV ( 1)Mo 1 0.10 0.50 0.009 75. BD ( 1) N 9- C 30 101. LV ( 2)Mo 1 0.30 1.20 0.024 75. BD ( 1) N 9- C 30 103. BD*( 2)Mo 1- O 8 2.53 0.63 0.050 75. BD ( 1) N 9- C 30 104. BD*( 3)Mo 1- O 8 0.19 0.75 0.015 75. BD ( 1) N 9- C 30 142. RY ( 1)Mo 1 0.10 2.06 0.018 75. BD ( 1) N 9- C 30 144. RY ( 3)Mo 1 0.03 1.48 0.008 75. BD ( 1) N 9- C 30 145. RY ( 4)Mo 1 0.05 1.95 0.013 75. BD ( 1) N 9- C 30 148. RY ( 7)Mo 1 0.03 2.84 0.012 75. BD ( 1) N 9- C 30 150. RY ( 9)Mo 1 0.04 3.77 0.015 75. BD ( 1) N 9- C 30 151. RY (10)Mo 1 0.06 2.66 0.016 75. BD ( 1) N 9- C 30 152. RY (11)Mo 1 0.06 2.96 0.017 75. BD ( 1) N 9- C 30 158. RY (17)Mo 1 0.03 3.21 0.013 75. BD ( 1) N 9- C 30 561. RY ( 1) O 8 0.07 1.64 0.014 75. BD ( 1) N 9- C 30 563. RY ( 3) O 8 0.06 3.98 0.019 76. BD ( 1) C 10- H 11 100. LV ( 1)Mo 1 0.24 0.36 0.012 76. BD ( 1) C 10- H 11 101. LV ( 2)Mo 1 0.17 1.05 0.017 76. BD ( 1) C 10- H 11 102. BD*( 1)Mo 1- O 8 0.39 0.45 0.017 76. BD ( 1) C 10- H 11 146. RY ( 5)Mo 1 0.03 1.85 0.009 76. BD ( 1) C 10- H 11 148. RY ( 7)Mo 1 0.03 2.70 0.011 77. BD ( 1) C 10- H 12 100. LV ( 1)Mo 1 0.17 0.36 0.010 77. BD ( 1) C 10- H 12 104. BD*( 3)Mo 1- O 8 0.05 0.61 0.007 77. BD ( 1) C 10- H 12 142. RY ( 1)Mo 1 0.03 1.92 0.010 77. BD ( 1) C 10- H 12 145. RY ( 4)Mo 1 0.06 1.82 0.013 77. BD ( 1) C 10- H 12 147. RY ( 6)Mo 1 0.04 3.69 0.016 77. BD ( 1) C 10- H 12 149. RY ( 8)Mo 1 0.03 4.32 0.014 77. BD ( 1) C 10- H 12 154. RY (13)Mo 1 0.07 6.38 0.026 77. BD ( 1) C 10- H 12 155. RY (14)Mo 1 0.04 3.26 0.014 77. BD ( 1) C 10- H 12 159. RY (18)Mo 1 0.03 4.39 0.014 77. BD ( 1) C 10- H 12 164. RY (23)Mo 1 0.04 4.23 0.016 77. BD ( 1) C 10- H 12 176. RY (35)Mo 1 0.05 5.37 0.020 77. BD ( 1) C 10- H 12 182. RY (41)Mo 1 0.03 16.34 0.029 77. BD ( 1) C 10- H 12 204. RY (63)Mo 1 0.03 4.82 0.015 78. BD ( 1) C 10- C 13 100. LV ( 1)Mo 1 0.31 0.43 0.015 78. BD ( 1) C 10- C 13 101. LV ( 2)Mo 1 0.12 1.13 0.015 78. BD ( 1) C 10- C 13 102. BD*( 1)Mo 1- O 8 0.32 0.53 0.016 78. BD ( 1) C 10- C 13 103. BD*( 2)Mo 1- O 8 0.11 0.56 0.010 79. BD ( 1) C 13- H 14 102. BD*( 1)Mo 1- O 8 0.03 0.46 0.005 79. BD ( 1) C 13- H 14 103. BD*( 2)Mo 1- O 8 0.08 0.50 0.008 79. BD ( 1) C 13- H 14 145. RY ( 4)Mo 1 0.03 1.82 0.009 79. BD ( 1) C 13- H 14 154. RY (13)Mo 1 0.03 6.39 0.017 79. BD ( 1) C 13- H 14 563. RY ( 3) O 8 0.04 3.85 0.015 80. BD ( 1) C 13- H 15 103. BD*( 2)Mo 1- O 8 0.05 0.49 0.006 80. BD ( 1) C 13- H 15 142. RY ( 1)Mo 1 0.03 1.92 0.009 81. BD ( 1) C 16- H 17 100. LV ( 1)Mo 1 0.17 0.35 0.010 81. BD ( 1) C 16- H 17 101. LV ( 2)Mo 1 0.08 1.05 0.012 81. BD ( 1) C 16- H 17 103. BD*( 2)Mo 1- O 8 0.08 0.48 0.008 81. BD ( 1) C 16- H 17 104. BD*( 3)Mo 1- O 8 0.07 0.60 0.008 82. BD ( 1) C 16- H 18 100. LV ( 1)Mo 1 0.28 0.35 0.013 82. BD ( 1) C 16- H 18 101. LV ( 2)Mo 1 0.24 1.04 0.020 82. BD ( 1) C 16- H 18 102. BD*( 1)Mo 1- O 8 0.11 0.44 0.009 82. BD ( 1) C 16- H 18 103. BD*( 2)Mo 1- O 8 0.11 0.48 0.009 82. BD ( 1) C 16- H 18 148. RY ( 7)Mo 1 0.07 2.69 0.017 83. BD ( 1) C 16- H 19 100. LV ( 1)Mo 1 0.21 0.36 0.011 83. BD ( 1) C 16- H 19 104. BD*( 3)Mo 1- O 8 0.04 0.60 0.006 83. BD ( 1) C 16- H 19 144. RY ( 3)Mo 1 0.04 1.33 0.009 83. BD ( 1) C 16- H 19 145. RY ( 4)Mo 1 0.03 1.81 0.009 83. BD ( 1) C 16- H 19 147. RY ( 6)Mo 1 0.05 3.68 0.017 83. BD ( 1) C 16- H 19 149. RY ( 8)Mo 1 0.03 4.31 0.015 83. BD ( 1) C 16- H 19 154. RY (13)Mo 1 0.04 6.38 0.021 83. BD ( 1) C 16- H 19 166. RY (25)Mo 1 0.03 6.43 0.016 83. BD ( 1) C 16- H 19 176. RY (35)Mo 1 0.04 5.36 0.017 84. BD ( 1) C 20- H 21 101. LV ( 2)Mo 1 0.07 1.04 0.011 84. BD ( 1) C 20- H 21 102. BD*( 1)Mo 1- O 8 0.15 0.43 0.010 84. BD ( 1) C 20- H 21 104. BD*( 3)Mo 1- O 8 0.37 0.59 0.019 85. BD ( 1) C 20- H 22 101. LV ( 2)Mo 1 0.16 1.04 0.016 85. BD ( 1) C 20- H 22 103. BD*( 2)Mo 1- O 8 0.03 0.47 0.005 85. BD ( 1) C 20- H 22 104. BD*( 3)Mo 1- O 8 0.96 0.58 0.030 85. BD ( 1) C 20- H 22 143. RY ( 2)Mo 1 0.03 1.30 0.008 86. BD ( 1) C 20- H 23 103. BD*( 2)Mo 1- O 8 0.08 0.48 0.008 86. BD ( 1) C 20- H 23 142. RY ( 1)Mo 1 0.10 1.90 0.018 86. BD ( 1) C 20- H 23 147. RY ( 6)Mo 1 0.03 3.68 0.012 86. BD ( 1) C 20- H 23 154. RY (13)Mo 1 0.03 6.37 0.019 87. BD ( 1) C 24- H 25 100. LV ( 1)Mo 1 0.09 0.36 0.007 87. BD ( 1) C 24- H 25 101. LV ( 2)Mo 1 0.40 1.05 0.026 87. BD ( 1) C 24- H 25 103. BD*( 2)Mo 1- O 8 0.08 0.49 0.008 87. BD ( 1) C 24- H 25 104. BD*( 3)Mo 1- O 8 0.08 0.60 0.009 87. BD ( 1) C 24- H 25 145. RY ( 4)Mo 1 0.06 1.81 0.013 87. BD ( 1) C 24- H 25 148. RY ( 7)Mo 1 0.03 2.70 0.011 87. BD ( 1) C 24- H 25 149. RY ( 8)Mo 1 0.05 4.31 0.019 88. BD ( 1) C 24- H 26 100. LV ( 1)Mo 1 0.10 0.37 0.008 88. BD ( 1) C 24- H 26 103. BD*( 2)Mo 1- O 8 0.05 0.50 0.006 88. BD ( 1) C 24- H 26 104. BD*( 3)Mo 1- O 8 0.05 0.61 0.007 88. BD ( 1) C 24- H 26 147. RY ( 6)Mo 1 0.06 3.69 0.019 88. BD ( 1) C 24- H 26 149. RY ( 8)Mo 1 0.15 4.32 0.033 88. BD ( 1) C 24- H 26 150. RY ( 9)Mo 1 0.03 3.63 0.013 88. BD ( 1) C 24- H 26 154. RY (13)Mo 1 0.10 6.39 0.032 88. BD ( 1) C 24- H 26 155. RY (14)Mo 1 0.03 3.26 0.011 88. BD ( 1) C 24- H 26 157. RY (16)Mo 1 0.05 3.14 0.016 88. BD ( 1) C 24- H 26 159. RY (18)Mo 1 0.07 4.39 0.023 88. BD ( 1) C 24- H 26 164. RY (23)Mo 1 0.08 4.23 0.023 88. BD ( 1) C 24- H 26 166. RY (25)Mo 1 0.06 6.44 0.025 88. BD ( 1) C 24- H 26 176. RY (35)Mo 1 0.05 5.37 0.021 88. BD ( 1) C 24- H 26 180. RY (39)Mo 1 0.04 9.78 0.024 88. BD ( 1) C 24- H 26 181. RY (40)Mo 1 0.03 7.46 0.019 88. BD ( 1) C 24- H 26 182. RY (41)Mo 1 0.05 16.34 0.036 88. BD ( 1) C 24- H 26 186. RY (45)Mo 1 0.03 8.40 0.021 88. BD ( 1) C 24- H 26 191. RY (50)Mo 1 0.04 9.86 0.024 88. BD ( 1) C 24- H 26 209. RY (68)Mo 1 0.03 14.55 0.028 88. BD ( 1) C 24- H 26 210. RY (69)Mo 1 0.04 16.55 0.034 88. BD ( 1) C 24- H 26 563. RY ( 3) O 8 0.05 3.84 0.017 89. BD ( 1) C 24- C 27 101. LV ( 2)Mo 1 0.16 1.14 0.017 89. BD ( 1) C 24- C 27 102. BD*( 1)Mo 1- O 8 0.03 0.53 0.005 89. BD ( 1) C 24- C 27 103. BD*( 2)Mo 1- O 8 0.17 0.57 0.013 89. BD ( 1) C 24- C 27 104. BD*( 3)Mo 1- O 8 0.09 0.68 0.010 89. BD ( 1) C 24- C 27 149. RY ( 8)Mo 1 0.07 4.39 0.021 89. BD ( 1) C 24- C 27 157. RY (16)Mo 1 0.05 3.22 0.016 89. BD ( 1) C 24- C 27 165. RY (24)Mo 1 0.03 4.76 0.014 90. BD ( 1) C 27- H 28 100. LV ( 1)Mo 1 0.08 0.38 0.007 90. BD ( 1) C 27- H 28 104. BD*( 3)Mo 1- O 8 0.10 0.62 0.010 90. BD ( 1) C 27- H 28 144. RY ( 3)Mo 1 0.03 1.35 0.008 90. BD ( 1) C 27- H 28 154. RY (13)Mo 1 0.07 6.40 0.026 90. BD ( 1) C 27- H 28 176. RY (35)Mo 1 0.03 5.38 0.015 91. BD ( 1) C 27- H 29 100. LV ( 1)Mo 1 0.10 0.37 0.008 91. BD ( 1) C 27- H 29 103. BD*( 2)Mo 1- O 8 0.03 0.50 0.005 91. BD ( 1) C 27- H 29 104. BD*( 3)Mo 1- O 8 0.03 0.61 0.006 91. BD ( 1) C 27- H 29 147. RY ( 6)Mo 1 0.04 3.70 0.015 91. BD ( 1) C 27- H 29 149. RY ( 8)Mo 1 0.05 4.32 0.019 91. BD ( 1) C 27- H 29 154. RY (13)Mo 1 0.05 6.39 0.023 91. BD ( 1) C 27- H 29 157. RY (16)Mo 1 0.05 3.14 0.016 91. BD ( 1) C 27- H 29 164. RY (23)Mo 1 0.05 4.24 0.018 91. BD ( 1) C 27- H 29 165. RY (24)Mo 1 0.04 4.69 0.017 91. BD ( 1) C 27- H 29 180. RY (39)Mo 1 0.03 9.78 0.021 91. BD ( 1) C 27- H 29 182. RY (41)Mo 1 0.04 16.34 0.033 91. BD ( 1) C 27- H 29 210. RY (69)Mo 1 0.03 16.56 0.028 91. BD ( 1) C 27- H 29 563. RY ( 3) O 8 0.03 3.85 0.014 92. BD ( 1) C 30- H 31 100. LV ( 1)Mo 1 0.06 0.35 0.006 92. BD ( 1) C 30- H 31 101. LV ( 2)Mo 1 0.13 1.05 0.015 92. BD ( 1) C 30- H 31 102. BD*( 1)Mo 1- O 8 0.16 0.44 0.011 92. BD ( 1) C 30- H 31 103. BD*( 2)Mo 1- O 8 0.44 0.48 0.018 92. BD ( 1) C 30- H 31 104. BD*( 3)Mo 1- O 8 0.04 0.60 0.006 92. BD ( 1) C 30- H 31 146. RY ( 5)Mo 1 0.03 1.84 0.009 93. BD ( 1) C 30- H 32 103. BD*( 2)Mo 1- O 8 0.04 0.49 0.005 93. BD ( 1) C 30- H 32 142. RY ( 1)Mo 1 0.03 1.91 0.010 93. BD ( 1) C 30- H 32 145. RY ( 4)Mo 1 0.03 1.81 0.009 93. BD ( 1) C 30- H 32 147. RY ( 6)Mo 1 0.03 3.69 0.012 93. BD ( 1) C 30- H 32 154. RY (13)Mo 1 0.04 6.38 0.020 93. BD ( 1) C 30- H 32 157. RY (16)Mo 1 0.03 3.14 0.011 94. BD ( 1) C 30- C 33 100. LV ( 1)Mo 1 0.31 0.43 0.015 94. BD ( 1) C 30- C 33 101. LV ( 2)Mo 1 0.14 1.13 0.016 94. BD ( 1) C 30- C 33 103. BD*( 2)Mo 1- O 8 0.44 0.56 0.020 94. BD ( 1) C 30- C 33 157. RY (16)Mo 1 0.04 3.21 0.014 94. BD ( 1) C 30- C 33 168. RY (27)Mo 1 0.04 3.57 0.016 95. BD ( 1) C 33- H 34 100. LV ( 1)Mo 1 0.12 0.38 0.009 95. BD ( 1) C 33- H 34 104. BD*( 3)Mo 1- O 8 0.09 0.62 0.009 95. BD ( 1) C 33- H 34 146. RY ( 5)Mo 1 0.03 1.87 0.009 95. BD ( 1) C 33- H 34 147. RY ( 6)Mo 1 0.03 3.70 0.012 95. BD ( 1) C 33- H 34 149. RY ( 8)Mo 1 0.03 4.33 0.015 95. BD ( 1) C 33- H 34 154. RY (13)Mo 1 0.05 6.39 0.022 95. BD ( 1) C 33- H 34 176. RY (35)Mo 1 0.04 5.38 0.018 96. BD ( 1) C 33- H 35 100. LV ( 1)Mo 1 0.17 0.37 0.010 96. BD ( 1) C 33- H 35 104. BD*( 3)Mo 1- O 8 0.04 0.61 0.006 96. BD ( 1) C 33- H 35 145. RY ( 4)Mo 1 0.03 1.82 0.009 96. BD ( 1) C 33- H 35 147. RY ( 6)Mo 1 0.03 3.70 0.013 96. BD ( 1) C 33- H 35 154. RY (13)Mo 1 0.05 6.39 0.023 96. BD ( 1) C 33- H 35 157. RY (16)Mo 1 0.04 3.14 0.014 96. BD ( 1) C 33- H 35 182. RY (41)Mo 1 0.03 16.34 0.027 96. BD ( 1) C 33- H 35 204. RY (63)Mo 1 0.03 4.82 0.015 97. BD ( 1) C 36- H 37 100. LV ( 1)Mo 1 0.22 0.36 0.011 97. BD ( 1) C 36- H 37 104. BD*( 3)Mo 1- O 8 0.04 0.60 0.007 97. BD ( 1) C 36- H 37 143. RY ( 2)Mo 1 0.09 1.32 0.014 97. BD ( 1) C 36- H 37 147. RY ( 6)Mo 1 0.06 3.68 0.018 97. BD ( 1) C 36- H 37 149. RY ( 8)Mo 1 0.06 4.31 0.020 97. BD ( 1) C 36- H 37 154. RY (13)Mo 1 0.05 6.38 0.022 97. BD ( 1) C 36- H 37 176. RY (35)Mo 1 0.03 5.36 0.016 97. BD ( 1) C 36- H 37 182. RY (41)Mo 1 0.03 16.33 0.029 97. BD ( 1) C 36- H 37 204. RY (63)Mo 1 0.03 4.81 0.014 97. BD ( 1) C 36- H 37 209. RY (68)Mo 1 0.03 14.54 0.026 97. BD ( 1) C 36- H 37 210. RY (69)Mo 1 0.03 16.54 0.027 98. BD ( 1) C 36- H 38 100. LV ( 1)Mo 1 0.38 0.35 0.014 98. BD ( 1) C 36- H 38 101. LV ( 2)Mo 1 0.19 1.05 0.018 98. BD ( 1) C 36- H 38 102. BD*( 1)Mo 1- O 8 0.12 0.44 0.009 98. BD ( 1) C 36- H 38 104. BD*( 3)Mo 1- O 8 0.04 0.59 0.006 99. BD ( 1) C 36- H 39 100. LV ( 1)Mo 1 0.20 0.35 0.011 99. BD ( 1) C 36- H 39 101. LV ( 2)Mo 1 0.14 1.05 0.015 99. BD ( 1) C 36- H 39 102. BD*( 1)Mo 1- O 8 0.23 0.44 0.013 99. BD ( 1) C 36- H 39 104. BD*( 3)Mo 1- O 8 0.04 0.59 0.006 from unit 3 to unit 2 54. LP ( 1) N 6 105. BD*( 1) S 2- S 4 0.11 0.42 0.009 54. LP ( 1) N 6 215. RY ( 3) S 2 0.09 2.55 0.019 54. LP ( 1) N 6 216. RY ( 4) S 2 0.11 3.59 0.025 54. LP ( 1) N 6 218. RY ( 6) S 2 0.04 2.24 0.012 54. LP ( 1) N 6 222. RY (10) S 2 0.03 2.46 0.010 54. LP ( 1) N 6 223. RY (11) S 2 0.04 2.31 0.012 54. LP ( 1) N 6 274. RY ( 1) S 3 0.04 1.30 0.009 54. LP ( 1) N 6 276. RY ( 3) S 3 0.03 2.73 0.011 54. LP ( 1) N 6 278. RY ( 5) S 3 0.03 1.18 0.008 54. LP ( 1) N 6 279. RY ( 6) S 3 0.07 2.32 0.016 54. LP ( 1) N 6 283. RY (10) S 3 0.05 2.43 0.014 55. LP ( 1) N 7 106. BD*( 1) S 3- S 5 0.10 0.41 0.008 55. LP ( 1) N 7 217. RY ( 5) S 2 0.04 1.21 0.008 55. LP ( 1) N 7 218. RY ( 6) S 2 0.05 2.24 0.013 55. LP ( 1) N 7 276. RY ( 3) S 3 0.08 2.73 0.019 55. LP ( 1) N 7 277. RY ( 4) S 3 0.07 3.23 0.019 55. LP ( 1) N 7 279. RY ( 6) S 3 0.03 2.32 0.010 55. LP ( 1) N 7 283. RY (10) S 3 0.07 2.43 0.017 55. LP ( 1) N 7 286. RY (13) S 3 0.03 2.44 0.011 55. LP ( 1) N 7 289. RY (16) S 3 0.03 2.18 0.010 57. LP ( 1) N 9 105. BD*( 1) S 2- S 4 0.03 0.41 0.004 57. LP ( 1) N 9 215. RY ( 3) S 2 0.05 2.54 0.015 57. LP ( 1) N 9 216. RY ( 4) S 2 0.04 3.58 0.015 57. LP ( 1) N 9 222. RY (10) S 2 0.07 2.45 0.017 57. LP ( 1) N 9 276. RY ( 3) S 3 0.05 2.72 0.015 57. LP ( 1) N 9 277. RY ( 4) S 3 0.05 3.22 0.016 57. LP ( 1) N 9 283. RY (10) S 3 0.04 2.42 0.012 57. LP ( 1) N 9 284. RY (11) S 3 0.04 2.17 0.011 69. BD ( 1) N 6- C 36 274. RY ( 1) S 3 0.03 1.59 0.009 69. BD ( 1) N 6- C 36 276. RY ( 3) S 3 0.07 3.02 0.018 69. BD ( 1) N 6- C 36 277. RY ( 4) S 3 0.11 3.52 0.025 69. BD ( 1) N 6- C 36 279. RY ( 6) S 3 0.03 2.61 0.011 70. BD ( 1) N 7- C 16 213. RY ( 1) S 2 0.03 1.56 0.008 70. BD ( 1) N 7- C 16 215. RY ( 3) S 2 0.06 2.84 0.016 70. BD ( 1) N 7- C 16 216. RY ( 4) S 2 0.11 3.88 0.026 70. BD ( 1) N 7- C 16 218. RY ( 6) S 2 0.05 2.53 0.014 70. BD ( 1) N 7- C 16 277. RY ( 4) S 3 0.03 3.52 0.012 76. BD ( 1) C 10- H 11 105. BD*( 1) S 2- S 4 0.14 0.56 0.011 77. BD ( 1) C 10- H 12 277. RY ( 4) S 3 0.04 3.38 0.014 81. BD ( 1) C 16- H 17 106. BD*( 1) S 3- S 5 0.27 0.55 0.015 82. BD ( 1) C 16- H 18 106. BD*( 1) S 3- S 5 0.03 0.55 0.005 88. BD ( 1) C 24- H 26 216. RY ( 4) S 2 0.06 3.74 0.018 88. BD ( 1) C 24- H 26 218. RY ( 6) S 2 0.03 2.39 0.011 88. BD ( 1) C 24- H 26 279. RY ( 6) S 3 0.03 2.47 0.011 90. BD ( 1) C 27- H 28 276. RY ( 3) S 3 0.04 2.90 0.013 90. BD ( 1) C 27- H 28 277. RY ( 4) S 3 0.04 3.40 0.014 91. BD ( 1) C 27- H 29 277. RY ( 4) S 3 0.03 3.39 0.012 92. BD ( 1) C 30- H 31 106. BD*( 1) S 3- S 5 0.04 0.55 0.006 95. BD ( 1) C 33- H 34 215. RY ( 3) S 2 0.03 2.71 0.011 95. BD ( 1) C 33- H 34 216. RY ( 4) S 2 0.04 3.75 0.015 95. BD ( 1) C 33- H 34 218. RY ( 6) S 2 0.03 2.40 0.010 99. BD ( 1) C 36- H 39 105. BD*( 1) S 2- S 4 0.26 0.55 0.015 within unit 3 54. LP ( 1) N 6 118. BD*( 1) C 10- H 11 0.40 0.68 0.021 54. LP ( 1) N 6 119. BD*( 1) C 10- H 12 2.47 0.65 0.051 54. LP ( 1) N 6 120. BD*( 1) C 10- C 13 0.52 0.66 0.023 54. LP ( 1) N 6 131. BD*( 1) C 24- C 27 1.38 0.66 0.038 54. LP ( 1) N 6 132. BD*( 1) C 27- H 28 0.25 0.66 0.016 54. LP ( 1) N 6 133. BD*( 1) C 27- H 29 1.13 0.66 0.034 54. LP ( 1) N 6 139. BD*( 1) C 36- H 37 2.00 0.67 0.046 54. LP ( 1) N 6 140. BD*( 1) C 36- H 38 0.54 0.69 0.024 54. LP ( 1) N 6 141. BD*( 1) C 36- H 39 0.64 0.70 0.027 54. LP ( 1) N 6 1273. RY ( 1) C 27 0.33 2.93 0.039 54. LP ( 1) N 6 1603. RY ( 1) C 36 0.27 1.71 0.027 55. LP ( 1) N 7 123. BD*( 1) C 16- H 17 0.40 0.69 0.021 55. LP ( 1) N 7 124. BD*( 1) C 16- H 18 0.82 0.70 0.030 55. LP ( 1) N 7 125. BD*( 1) C 16- H 19 1.99 0.67 0.046 55. LP ( 1) N 7 129. BD*( 1) C 24- H 25 0.42 0.68 0.021 55. LP ( 1) N 7 130. BD*( 1) C 24- H 26 2.50 0.65 0.051 55. LP ( 1) N 7 131. BD*( 1) C 24- C 27 0.51 0.66 0.023 55. LP ( 1) N 7 136. BD*( 1) C 30- C 33 1.40 0.66 0.038 55. LP ( 1) N 7 137. BD*( 1) C 33- H 34 0.30 0.65 0.018 55. LP ( 1) N 7 138. BD*( 1) C 33- H 35 1.08 0.66 0.034 55. LP ( 1) N 7 885. RY ( 1) C 16 0.29 1.52 0.026 55. LP ( 1) N 7 1164. RY ( 2) C 24 0.39 2.33 0.038 55. LP ( 1) N 7 1493. RY ( 1) C 33 0.41 2.33 0.039 57. LP ( 1) N 9 120. BD*( 1) C 10- C 13 1.47 0.65 0.039 57. LP ( 1) N 9 122. BD*( 1) C 13- H 15 1.32 0.65 0.037 57. LP ( 1) N 9 126. BD*( 1) C 20- H 21 0.32 0.69 0.019 57. LP ( 1) N 9 127. BD*( 1) C 20- H 22 0.86 0.70 0.031 57. LP ( 1) N 9 128. BD*( 1) C 20- H 23 2.02 0.66 0.046 57. LP ( 1) N 9 134. BD*( 1) C 30- H 31 0.35 0.67 0.019 57. LP ( 1) N 9 135. BD*( 1) C 30- H 32 2.63 0.64 0.052 57. LP ( 1) N 9 136. BD*( 1) C 30- C 33 0.62 0.65 0.025 57. LP ( 1) N 9 775. RY ( 1) C 13 0.48 2.30 0.042 57. LP ( 1) N 9 1024. RY ( 1) C 20 0.45 1.93 0.037 57. LP ( 1) N 9 1383. RY ( 1) C 30 0.42 2.12 0.038 67. BD ( 1) N 6- C 10 122. BD*( 1) C 13- H 15 0.50 0.96 0.028 67. BD ( 1) N 6- C 10 131. BD*( 1) C 24- C 27 0.41 0.96 0.025 67. BD ( 1) N 6- C 10 132. BD*( 1) C 27- H 28 0.36 0.95 0.023 67. BD ( 1) N 6- C 10 140. BD*( 1) C 36- H 38 0.45 0.99 0.027 67. BD ( 1) N 6- C 10 777. RY ( 3) C 13 0.26 3.10 0.036 67. BD ( 1) N 6- C 10 1274. RY ( 2) C 27 0.34 2.32 0.036 67. BD ( 1) N 6- C 10 1279. RY ( 7) C 27 0.27 3.78 0.040 67. BD ( 1) N 6- C 10 1605. RY ( 3) C 36 0.35 3.09 0.041 68. BD ( 1) N 6- C 27 118. BD*( 1) C 10- H 11 0.56 0.97 0.029 68. BD ( 1) N 6- C 27 130. BD*( 1) C 24- H 26 0.53 0.94 0.028 68. BD ( 1) N 6- C 27 141. BD*( 1) C 36- H 39 0.51 0.99 0.028 68. BD ( 1) N 6- C 27 665. RY ( 1) C 10 0.51 2.21 0.042 68. BD ( 1) N 6- C 27 666. RY ( 2) C 10 0.29 2.79 0.036 68. BD ( 1) N 6- C 27 1168. RY ( 6) C 24 0.32 4.02 0.045 68. BD ( 1) N 6- C 27 1603. RY ( 1) C 36 0.29 2.00 0.031 68. BD ( 1) N 6- C 27 1606. RY ( 4) C 36 0.38 3.32 0.045 69. BD ( 1) N 6- C 36 120. BD*( 1) C 10- C 13 0.93 0.95 0.038 69. BD ( 1) N 6- C 36 132. BD*( 1) C 27- H 28 0.39 0.95 0.024 69. BD ( 1) N 6- C 36 133. BD*( 1) C 27- H 29 0.39 0.95 0.024 69. BD ( 1) N 6- C 36 666. RY ( 2) C 10 0.90 2.80 0.063 69. BD ( 1) N 6- C 36 1273. RY ( 1) C 27 0.34 3.22 0.042 69. BD ( 1) N 6- C 36 1274. RY ( 2) C 27 0.36 2.32 0.036 70. BD ( 1) N 7- C 16 129. BD*( 1) C 24- H 25 0.28 0.97 0.021 70. BD ( 1) N 7- C 16 131. BD*( 1) C 24- C 27 0.97 0.95 0.038 70. BD ( 1) N 7- C 16 137. BD*( 1) C 33- H 34 0.36 0.95 0.023 70. BD ( 1) N 7- C 16 138. BD*( 1) C 33- H 35 0.39 0.95 0.024 70. BD ( 1) N 7- C 16 1164. RY ( 2) C 24 0.58 2.62 0.049 70. BD ( 1) N 7- C 16 1165. RY ( 3) C 24 0.33 3.10 0.040 70. BD ( 1) N 7- C 16 1170. RY ( 8) C 24 0.26 3.70 0.039 70. BD ( 1) N 7- C 16 1493. RY ( 1) C 33 0.34 2.62 0.038 70. BD ( 1) N 7- C 16 1494. RY ( 2) C 33 0.39 2.22 0.037 71. BD ( 1) N 7- C 24 123. BD*( 1) C 16- H 17 0.51 0.99 0.028 71. BD ( 1) N 7- C 24 133. BD*( 1) C 27- H 29 0.49 0.95 0.027 71. BD ( 1) N 7- C 24 136. BD*( 1) C 30- C 33 0.39 0.96 0.024 71. BD ( 1) N 7- C 24 137. BD*( 1) C 33- H 34 0.38 0.95 0.024 71. BD ( 1) N 7- C 24 888. RY ( 4) C 16 0.26 3.21 0.037 71. BD ( 1) N 7- C 24 1278. RY ( 6) C 27 0.27 3.94 0.041 71. BD ( 1) N 7- C 24 1493. RY ( 1) C 33 0.37 2.62 0.039 71. BD ( 1) N 7- C 24 1494. RY ( 2) C 33 0.33 2.23 0.034 71. BD ( 1) N 7- C 24 1499. RY ( 7) C 33 0.27 3.75 0.040 72. BD ( 1) N 7- C 33 124. BD*( 1) C 16- H 18 0.45 0.99 0.027 72. BD ( 1) N 7- C 33 129. BD*( 1) C 24- H 25 0.52 0.97 0.028 72. BD ( 1) N 7- C 33 135. BD*( 1) C 30- H 32 0.52 0.94 0.028 72. BD ( 1) N 7- C 33 886. RY ( 2) C 16 0.37 2.70 0.040 72. BD ( 1) N 7- C 33 888. RY ( 4) C 16 0.27 3.21 0.037 72. BD ( 1) N 7- C 33 1165. RY ( 3) C 24 0.50 3.10 0.050 73. BD ( 1) N 9- C 13 119. BD*( 1) C 10- H 12 0.54 0.94 0.028 73. BD ( 1) N 9- C 13 127. BD*( 1) C 20- H 22 0.48 1.00 0.028 73. BD ( 1) N 9- C 13 134. BD*( 1) C 30- H 31 0.55 0.97 0.029 73. BD ( 1) N 9- C 13 1025. RY ( 2) C 20 0.56 2.12 0.043 73. BD ( 1) N 9- C 13 1383. RY ( 1) C 30 0.31 2.41 0.035 73. BD ( 1) N 9- C 13 1384. RY ( 2) C 30 0.54 2.66 0.048 74. BD ( 1) N 9- C 20 121. BD*( 1) C 13- H 14 0.45 0.94 0.026 74. BD ( 1) N 9- C 20 122. BD*( 1) C 13- H 15 0.39 0.94 0.024 74. BD ( 1) N 9- C 20 134. BD*( 1) C 30- H 31 0.28 0.97 0.021 74. BD ( 1) N 9- C 20 136. BD*( 1) C 30- C 33 1.00 0.94 0.039 74. BD ( 1) N 9- C 20 775. RY ( 1) C 13 0.50 2.59 0.045 74. BD ( 1) N 9- C 20 776. RY ( 2) C 13 0.31 2.28 0.033 74. BD ( 1) N 9- C 20 1383. RY ( 1) C 30 0.30 2.41 0.034 74. BD ( 1) N 9- C 20 1384. RY ( 2) C 30 0.74 2.66 0.056 74. BD ( 1) N 9- C 20 1390. RY ( 8) C 30 0.27 3.44 0.038 75. BD ( 1) N 9- C 30 120. BD*( 1) C 10- C 13 0.44 0.95 0.026 75. BD ( 1) N 9- C 30 121. BD*( 1) C 13- H 14 0.38 0.95 0.024 75. BD ( 1) N 9- C 30 126. BD*( 1) C 20- H 21 0.49 0.99 0.028 75. BD ( 1) N 9- C 30 138. BD*( 1) C 33- H 35 0.51 0.95 0.028 75. BD ( 1) N 9- C 30 776. RY ( 2) C 13 0.52 2.29 0.043 75. BD ( 1) N 9- C 30 1025. RY ( 2) C 20 0.34 2.12 0.034 75. BD ( 1) N 9- C 30 1026. RY ( 3) C 20 0.43 2.02 0.037 76. BD ( 1) C 10- H 11 110. BD*( 1) N 6- C 27 1.44 0.72 0.041 76. BD ( 1) C 10- H 11 121. BD*( 1) C 13- H 14 1.29 0.80 0.041 76. BD ( 1) C 10- H 11 459. RY ( 3) N 6 0.53 3.28 0.053 76. BD ( 1) C 10- H 11 747. RY ( 2) H 12 0.37 4.61 0.052 76. BD ( 1) C 10- H 11 776. RY ( 2) C 13 0.31 2.14 0.032 76. BD ( 1) C 10- H 11 778. RY ( 4) C 13 0.36 3.12 0.042 77. BD ( 1) C 10- H 12 115. BD*( 1) N 9- C 13 1.93 0.75 0.048 77. BD ( 1) C 10- H 12 718. RY ( 2) H 11 0.27 3.59 0.039 77. BD ( 1) C 10- H 12 777. RY ( 3) C 13 0.32 2.95 0.039 78. BD ( 1) C 10- C 13 111. BD*( 1) N 6- C 36 0.94 0.83 0.035 78. BD ( 1) C 10- C 13 117. BD*( 1) N 9- C 30 0.55 0.83 0.027 78. BD ( 1) C 10- C 13 458. RY ( 2) N 6 0.31 2.63 0.036 78. BD ( 1) C 10- C 13 613. RY ( 1) N 9 0.34 2.28 0.035 78. BD ( 1) C 10- C 13 828. RY ( 2) H 14 0.25 4.33 0.042 79. BD ( 1) C 13- H 14 116. BD*( 1) N 9- C 20 0.73 0.77 0.030 79. BD ( 1) C 13- H 14 118. BD*( 1) C 10- H 11 1.05 0.84 0.037 79. BD ( 1) C 13- H 14 134. BD*( 1) C 30- H 31 0.29 0.85 0.020 79. BD ( 1) C 13- H 14 614. RY ( 2) N 9 0.46 2.88 0.046 79. BD ( 1) C 13- H 14 665. RY ( 1) C 10 0.30 2.08 0.031 79. BD ( 1) C 13- H 14 668. RY ( 4) C 10 0.56 2.85 0.050 79. BD ( 1) C 13- H 14 857. RY ( 2) H 15 0.38 3.88 0.048 80. BD ( 1) C 13- H 15 109. BD*( 1) N 6- C 10 1.92 0.75 0.048 80. BD ( 1) C 13- H 15 117. BD*( 1) N 9- C 30 0.25 0.76 0.017 80. BD ( 1) C 13- H 15 127. BD*( 1) C 20- H 22 0.40 0.86 0.023 80. BD ( 1) C 13- H 15 613. RY ( 1) N 9 0.32 2.21 0.034 80. BD ( 1) C 13- H 15 666. RY ( 2) C 10 0.35 2.66 0.039 81. BD ( 1) C 16- H 17 113. BD*( 1) N 7- C 24 1.17 0.73 0.037 81. BD ( 1) C 16- H 17 967. RY ( 2) H 18 0.31 3.32 0.041 82. BD ( 1) C 16- H 18 114. BD*( 1) N 7- C 33 1.27 0.72 0.038 82. BD ( 1) C 16- H 18 510. RY ( 2) N 7 0.30 2.47 0.034 82. BD ( 1) C 16- H 18 938. RY ( 2) H 17 0.27 3.82 0.041 84. BD ( 1) C 20- H 21 117. BD*( 1) N 9- C 30 1.15 0.74 0.037 84. BD ( 1) C 20- H 21 1106. RY ( 2) H 22 0.25 3.20 0.036 85. BD ( 1) C 20- H 22 115. BD*( 1) N 9- C 13 1.22 0.72 0.037 85. BD ( 1) C 20- H 22 615. RY ( 3) N 9 0.28 2.85 0.036 85. BD ( 1) C 20- H 22 1077. RY ( 2) H 21 0.29 3.80 0.042 85. BD ( 1) C 20- H 22 1135. RY ( 2) H 23 0.26 5.11 0.046 86. BD ( 1) C 20- H 23 136. BD*( 1) C 30- C 33 0.25 0.80 0.018 87. BD ( 1) C 24- H 25 114. BD*( 1) N 7- C 33 1.37 0.73 0.040 87. BD ( 1) C 24- H 25 132. BD*( 1) C 27- H 28 1.32 0.80 0.041 87. BD ( 1) C 24- H 25 511. RY ( 3) N 7 0.43 3.14 0.046 87. BD ( 1) C 24- H 25 1245. RY ( 2) H 26 0.36 4.52 0.051 87. BD ( 1) C 24- H 25 1274. RY ( 2) C 27 0.33 2.17 0.034 87. BD ( 1) C 24- H 25 1276. RY ( 4) C 27 0.54 2.65 0.048 88. BD ( 1) C 24- H 26 110. BD*( 1) N 6- C 27 2.17 0.73 0.050 88. BD ( 1) C 24- H 26 509. RY ( 1) N 7 0.40 2.31 0.038 88. BD ( 1) C 24- H 26 1275. RY ( 3) C 27 0.36 2.72 0.040 89. BD ( 1) C 24- C 27 109. BD*( 1) N 6- C 10 0.51 0.83 0.026 89. BD ( 1) C 24- C 27 112. BD*( 1) N 7- C 16 0.87 0.84 0.034 89. BD ( 1) C 24- C 27 457. RY ( 1) N 6 0.38 2.34 0.038 89. BD ( 1) C 24- C 27 509. RY ( 1) N 7 0.32 2.38 0.035 89. BD ( 1) C 24- C 27 511. RY ( 3) N 7 0.31 3.23 0.040 89. BD ( 1) C 24- C 27 1246. RY ( 3) H 26 0.27 4.95 0.046 89. BD ( 1) C 24- C 27 1326. RY ( 2) H 28 0.27 4.27 0.043 90. BD ( 1) C 27- H 28 111. BD*( 1) N 6- C 36 0.67 0.77 0.029 90. BD ( 1) C 27- H 28 118. BD*( 1) C 10- H 11 0.29 0.85 0.020 90. BD ( 1) C 27- H 28 129. BD*( 1) C 24- H 25 1.07 0.84 0.038 90. BD ( 1) C 27- H 28 458. RY ( 2) N 6 0.46 2.58 0.044 90. BD ( 1) C 27- H 28 1166. RY ( 4) C 24 0.49 2.59 0.045 90. BD ( 1) C 27- H 28 1355. RY ( 2) H 29 0.39 3.76 0.049 91. BD ( 1) C 27- H 29 109. BD*( 1) N 6- C 10 0.25 0.76 0.018 91. BD ( 1) C 27- H 29 113. BD*( 1) N 7- C 24 2.08 0.75 0.050 91. BD ( 1) C 27- H 29 141. BD*( 1) C 36- H 39 0.41 0.86 0.024 91. BD ( 1) C 27- H 29 457. RY ( 1) N 6 0.29 2.27 0.033 91. BD ( 1) C 27- H 29 458. RY ( 2) N 6 0.28 2.57 0.034 91. BD ( 1) C 27- H 29 1165. RY ( 3) C 24 0.45 2.96 0.046 91. BD ( 1) C 27- H 29 1326. RY ( 2) H 28 0.26 4.20 0.042 92. BD ( 1) C 30- H 31 115. BD*( 1) N 9- C 13 1.39 0.74 0.040 92. BD ( 1) C 30- H 31 137. BD*( 1) C 33- H 34 1.34 0.79 0.041 92. BD ( 1) C 30- H 31 615. RY ( 3) N 9 0.35 2.86 0.040 92. BD ( 1) C 30- H 31 1465. RY ( 2) H 32 0.38 4.58 0.053 92. BD ( 1) C 30- H 31 1494. RY ( 2) C 33 0.31 2.07 0.032 92. BD ( 1) C 30- H 31 1496. RY ( 4) C 33 0.43 3.19 0.047 93. BD ( 1) C 30- H 32 114. BD*( 1) N 7- C 33 2.06 0.73 0.049 93. BD ( 1) C 30- H 32 613. RY ( 1) N 9 0.31 2.21 0.033 93. BD ( 1) C 30- H 32 1436. RY ( 2) H 31 0.27 3.65 0.039 93. BD ( 1) C 30- H 32 1495. RY ( 3) C 33 0.29 3.19 0.038 94. BD ( 1) C 30- C 33 113. BD*( 1) N 7- C 24 0.52 0.82 0.026 94. BD ( 1) C 30- C 33 116. BD*( 1) N 9- C 20 0.91 0.84 0.035 94. BD ( 1) C 30- C 33 509. RY ( 1) N 7 0.34 2.37 0.036 94. BD ( 1) C 30- C 33 614. RY ( 2) N 9 0.32 2.94 0.039 94. BD ( 1) C 30- C 33 1546. RY ( 2) H 34 0.29 4.32 0.045 95. BD ( 1) C 33- H 34 112. BD*( 1) N 7- C 16 0.68 0.77 0.029 95. BD ( 1) C 33- H 34 129. BD*( 1) C 24- H 25 0.30 0.84 0.020 95. BD ( 1) C 33- H 34 134. BD*( 1) C 30- H 31 1.04 0.85 0.037 95. BD ( 1) C 33- H 34 511. RY ( 3) N 7 0.51 3.16 0.051 95. BD ( 1) C 33- H 34 1386. RY ( 4) C 30 0.54 2.82 0.049 95. BD ( 1) C 33- H 34 1575. RY ( 2) H 35 0.37 3.88 0.048 96. BD ( 1) C 33- H 35 113. BD*( 1) N 7- C 24 0.30 0.75 0.019 96. BD ( 1) C 33- H 35 117. BD*( 1) N 9- C 30 1.92 0.77 0.048 96. BD ( 1) C 33- H 35 124. BD*( 1) C 16- H 18 0.40 0.85 0.023 96. BD ( 1) C 33- H 35 509. RY ( 1) N 7 0.44 2.31 0.040 96. BD ( 1) C 33- H 35 1384. RY ( 2) C 30 0.34 2.53 0.037 98. BD ( 1) C 36- H 38 109. BD*( 1) N 6- C 10 1.19 0.74 0.037 98. BD ( 1) C 36- H 38 1714. RY ( 2) H 39 0.25 3.61 0.038 99. BD ( 1) C 36- H 39 110. BD*( 1) N 6- C 27 1.24 0.72 0.038 99. BD ( 1) C 36- H 39 459. RY ( 3) N 6 0.30 3.28 0.040 99. BD ( 1) C 36- H 39 461. RY ( 5) N 6 0.31 4.08 0.045 99. BD ( 1) C 36- H 39 1685. RY ( 2) H 38 0.30 3.84 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (OMo) ------ Lewis -------------------------------------- 1. CR ( 1)Mo 1 0.99996 -2.58139 2. CR ( 2)Mo 1 0.99988 -1.55749 3. CR ( 3)Mo 1 0.99985 -1.55707 4. CR ( 4)Mo 1 0.99914 -1.59065 104(g) 27. CR ( 1) O 8 1.00000 -19.08682 43. LP ( 1)Mo 1 0.89133 -0.14711 105(r),106(r),213(r),274(r) 110(r),221(r),104(g),282(r) 459(r),112(r),564(v),130(r) 1215(r),562(v),113(r) 510(r),1163(r),885(r) 511(r),288(r),111(r),457(r) 1603(r),1713(r),278(r) 966(r),1359(r),109(r) 228(r),281(r),458(r),226(r) 116(r),217(r),125(r),133(r) 139(r),1251(r),254(r) 1684(r),335(r),396(r) 1604(r),329(r),236(r) 289(r),269(r),227(r),887(r) 232(r),717(r),1284(r) 613(r),1167(r),323(r) 1744(r),1330(r),277(r) 1220(r),1334(r),1283(r) 1605(r),1172(r),315(r) 886(r),1297(r),1184(r) 462(r),1214(r),460(r) 1328(r),291(r),515(r) 293(r),132(r),317(r),256(r) 216(r),259(r),279(r) 56. LP ( 1) O 8 0.97307 -0.61516 101(v),142(v),563(g),562(g) 151(v),192(v),191(v),182(v) 613(r),276(r),216(r),215(r) 277(r),218(r),279(r),614(r) 510(r),509(r),460(r),128(r) 313(r),512(r),115(r),305(r) 457(r),278(r),275(r),217(r) 306(r),458(r),1603(r) 214(r),251(r),618(r),248(r) 619(r) 60. BD ( 1)Mo 1- O 8 0.99676 -0.33008 277(r),615(r),278(r),276(r) 509(r),274(r),109(r),215(r) 510(r),222(r),459(r),218(r) 457(r),216(r),279(r),139(r) 620(r),288(r),463(r),458(r) 214(r),106(r),517(r) 61. BD ( 2)Mo 1- O 8 0.99622 -0.37364 216(r),142(g),277(r),149(g) 154(g),276(r),104(g),147(g) 215(r),563(g),509(r),164(g) 145(g),279(r),218(r),457(r) 159(g),562(g),166(g),176(g) 459(r),213(r),613(r),511(r) 283(r),217(r),274(r),114(r) 129(r),614(r),518(r),220(r) 458(r),222(r),465(r),130(r) 620(r),1273(r),278(r) 223(r),1215(r),966(r) 226(r),105(r),1493(r) 1604(r),290(r),124(r) 515(r),520(r),230(r),275(r) 516(r),1713(r),281(r) 236(r),621(r),618(r) 1747(r),885(r),1164(r) 282(r) 62. BD ( 3)Mo 1- O 8 0.99523 -0.52642 142(g),277(r),147(g),216(r) 276(r),509(r),215(r),149(g) 563(g),154(g),218(r),279(r) 458(r),562(g),150(g),510(r) 457(r),103(g),159(g),613(r) 145(g),459(r),222(r),274(r) 887(r),220(r),281(r),283(r) 275(r),620(r),1275(r) 213(r),1273(r),614(r) 214(r),1163(r),284(r) 464(r),460(r),114(r) 1604(r),782(r),885(r) 1164(r),1747(r),1713(r) 621(r),892(r),517(r),106(r) 225(r),886(r),109(r),512(r) 105(r),294(r),253(r) 1027(r),140(r),622(r) 130(r),944(r),129(r),754(r) 124(r),1605(r),313(r) 519(r),516(r),721(r),889(r) 1107(r),1165(r) ------ non-Lewis ---------------------------------- 100. LV ( 1)Mo 1 0.38037 -0.12710 101. LV ( 2)Mo 1 0.15659 0.56980 102. BD*( 1)Mo 1- O 8 0.17509 -0.03572 103. BD*( 2)Mo 1- O 8 0.15058 0.00198 104. BD*( 3)Mo 1- O 8 0.11715 0.11657 142. RY ( 1)Mo 1 0.01366 1.42515 143. RY ( 2)Mo 1 0.00473 0.83778 144. RY ( 3)Mo 1 0.00450 0.84640 145. RY ( 4)Mo 1 0.00324 1.32433 146. RY ( 5)Mo 1 0.00296 1.36263 147. RY ( 6)Mo 1 0.00254 3.20067 148. RY ( 7)Mo 1 0.00143 2.21311 149. RY ( 8)Mo 1 0.00135 3.82534 150. RY ( 9)Mo 1 0.00101 3.13452 151. RY (10)Mo 1 0.00099 2.02673 152. RY (11)Mo 1 0.00056 2.33124 153. RY (12)Mo 1 0.00053 2.11296 154. RY (13)Mo 1 0.00046 5.89162 155. RY (14)Mo 1 0.00038 2.76413 156. RY (15)Mo 1 0.00036 2.62554 157. RY (16)Mo 1 0.00024 2.64738 158. RY (17)Mo 1 0.00022 2.58103 159. RY (18)Mo 1 0.00015 3.89474 160. RY (19)Mo 1 0.00011 2.05892 161. RY (20)Mo 1 0.00010 3.08895 162. RY (21)Mo 1 0.00009 3.19164 163. RY (22)Mo 1 0.00007 2.66070 164. RY (23)Mo 1 0.00007 3.73945 165. RY (24)Mo 1 0.00004 4.19148 166. RY (25)Mo 1 0.00004 5.94791 167. RY (26)Mo 1 0.00003 2.95742 168. RY (27)Mo 1 0.00003 3.00399 169. RY (28)Mo 1 0.00003 2.84313 170. RY (29)Mo 1 0.00002 2.91365 171. RY (30)Mo 1 0.00002 4.47875 172. RY (31)Mo 1 0.00002 3.22634 173. RY (32)Mo 1 0.00001 3.17565 174. RY (33)Mo 1 0.00001 3.98330 175. RY (34)Mo 1 0.00001 3.02765 176. RY (35)Mo 1 0.00001 4.88028 177. RY (36)Mo 1 0.00001 2.79066 178. RY (37)Mo 1 0.00001 3.72643 179. RY (38)Mo 1 0.00001 3.25205 180. RY (39)Mo 1 0.00000 9.28687 181. RY (40)Mo 1 0.00000 6.96746 182. RY (41)Mo 1 0.00000 15.84499 183. RY (42)Mo 1 0.00000 5.20731 184. RY (43)Mo 1 0.00000 4.55784 185. RY (44)Mo 1 0.00000 6.76020 186. RY (45)Mo 1 0.00000 7.90699 187. RY (46)Mo 1 0.00000 7.50620 188. RY (47)Mo 1 0.00000 6.66062 189. RY (48)Mo 1 0.00000 5.14784 190. RY (49)Mo 1 0.00000 4.91832 191. RY (50)Mo 1 0.00000 9.36151 192. RY (51)Mo 1 0.00000 8.19536 193. RY (52)Mo 1 0.00000 3.63648 194. RY (53)Mo 1 0.00000 4.53292 195. RY (54)Mo 1 0.00000 4.07559 196. RY (55)Mo 1 0.00000 5.33015 197. RY (56)Mo 1 0.00000 4.55188 198. RY (57)Mo 1 0.00000 3.52664 199. RY (58)Mo 1 0.00000 3.80521 200. RY (59)Mo 1 0.00000 2.83308 201. RY (60)Mo 1 0.00000 3.07331 202. RY (61)Mo 1 0.00000 3.42731 203. RY (62)Mo 1 0.00000 3.14474 204. RY (63)Mo 1 0.00000 4.32884 205. RY (64)Mo 1 0.00000 3.45052 206. RY (65)Mo 1 0.00000 3.16753 207. RY (66)Mo 1 0.00001 3.78026 208. RY (67)Mo 1 0.00001 4.55443 209. RY (68)Mo 1 0.00000 14.05772 210. RY (69)Mo 1 0.00000 16.05942 211. RY (70)Mo 1 0.00000 5.89077 212. RY (71)Mo 1 0.00000 4.32287 561. RY ( 1) O 8 0.00240 1.00487 562. RY ( 2) O 8 0.00202 2.43377 563. RY ( 3) O 8 0.00137 3.34941 564. RY ( 4) O 8 0.00039 1.85523 565. RY ( 5) O 8 0.00010 2.34485 566. RY ( 6) O 8 0.00006 2.22998 567. RY ( 7) O 8 0.00005 2.17077 568. RY ( 8) O 8 0.00004 1.79246 569. RY ( 9) O 8 0.00003 3.01903 570. RY (10) O 8 0.00002 3.15394 571. RY (11) O 8 0.00001 3.63271 572. RY (12) O 8 0.00001 5.35749 573. RY (13) O 8 0.00001 3.75290 574. RY (14) O 8 0.00001 6.05259 575. RY (15) O 8 0.00001 4.78036 576. RY (16) O 8 0.00000 4.55290 577. RY (17) O 8 0.00000 11.87088 578. RY (18) O 8 0.00000 13.15816 579. RY (19) O 8 0.00000 20.24638 580. RY (20) O 8 0.00000 11.74449 581. RY (21) O 8 0.00000 12.18043 582. RY (22) O 8 0.00000 11.95640 583. RY (23) O 8 0.00000 10.78259 584. RY (24) O 8 0.00000 11.22045 585. RY (25) O 8 0.00000 11.63898 586. RY (26) O 8 0.00000 11.83636 587. RY (27) O 8 0.00000 6.89554 588. RY (28) O 8 0.00000 9.59973 589. RY (29) O 8 0.00000 4.82197 590. RY (30) O 8 0.00000 7.33553 591. RY (31) O 8 0.00000 4.68349 592. RY (32) O 8 0.00000 4.40904 593. RY (33) O 8 0.00000 5.12233 594. RY (34) O 8 0.00000 4.21761 595. RY (35) O 8 0.00000 5.54151 596. RY (36) O 8 0.00000 5.12286 597. RY (37) O 8 0.00000 4.98222 598. RY (38) O 8 0.00000 4.82515 599. RY (39) O 8 0.00000 4.62585 600. RY (40) O 8 0.00000 214.79681 601. RY (41) O 8 0.00000 19.36555 602. RY (42) O 8 0.00000 10.55261 603. RY (43) O 8 0.00000 11.22813 604. RY (44) O 8 0.00000 12.86384 605. RY (45) O 8 0.00000 14.48637 606. RY (46) O 8 0.00000 10.84714 607. RY (47) O 8 0.00000 11.36706 608. RY (48) O 8 0.00000 11.16898 609. RY (49) O 8 0.00000 12.59084 610. RY (50) O 8 0.00000 20.31859 611. RY (51) O 8 0.00000 15.62435 612. RY (52) O 8 0.00000 13.05340 ------------------------------- Total Lewis 23.85144 ( 95.8742%) Valence non-Lewis 0.97977 ( 3.9383%) Rydberg non-Lewis 0.04664 ( 0.1875%) ------------------------------- Total unit 1 24.87786 (100.0000%) Charge unit 1 0.12214 Molecular unit 2 (S5) ------ Lewis -------------------------------------- 5. CR ( 1) S 2 1.00000 -87.29107 6. CR ( 2) S 2 1.00000 -9.20095 7. CR ( 3) S 2 1.00000 -5.83816 8. CR ( 4) S 2 1.00000 -5.83012 9. CR ( 5) S 2 1.00000 -5.82923 10. CR ( 1) S 3 1.00000 -87.32876 11. CR ( 2) S 3 1.00000 -9.16259 12. CR ( 3) S 3 1.00000 -5.83795 13. CR ( 4) S 3 1.00000 -5.82971 14. CR ( 5) S 3 1.00000 -5.82874 15. CR ( 1) S 4 1.00000 -87.82132 16. CR ( 2) S 4 1.00000 -8.73954 17. CR ( 3) S 4 1.00000 -5.86921 18. CR ( 4) S 4 1.00000 -5.86584 19. CR ( 5) S 4 1.00000 -5.86309 20. CR ( 1) S 5 1.00000 -87.82171 21. CR ( 2) S 5 1.00000 -8.73804 22. CR ( 3) S 5 1.00000 -5.86872 23. CR ( 4) S 5 1.00000 -5.86538 24. CR ( 5) S 5 1.00000 -5.86243 38. CR ( 1) S 40 1.00000 -88.00865 39. CR ( 2) S 40 1.00000 -8.57389 40. CR ( 3) S 40 1.00000 -5.87161 41. CR ( 4) S 40 1.00000 -5.88233 42. CR ( 5) S 40 1.00000 -5.87575 44. LP ( 1) S 2 0.97892 -0.41763 100(r),101(r),144(r),103(r) 107(v),143(r),102(r),142(r) 118(r),141(r),104(r),563(r) 562(r),210(r),209(r),125(r) 151(r),182(r),509(r),191(r) 511(r),613(r),187(r),192(r) 186(r) 45. LP ( 2) S 2 0.87187 -0.19637 100(r),104(r),102(r),336(v) 107(v),103(r),146(r),335(v) 118(r),126(r),128(r),144(r) 151(r),150(r),154(r),145(r) 141(r),176(r),148(r),116(r) 119(r),165(r),143(r),166(r) 164(r),182(r) 46. LP ( 3) S 2 0.76786 -0.26095 100(r),101(r),103(r),147(r) 154(r),142(r),215(g),218(g) 144(r),149(r),277(r),563(r) 145(r),146(r),150(r),509(r) 279(r),176(r),216(g),155(r) 105(g),276(r),562(r),102(r) 457(r),159(r),204(r),222(g) 164(r),214(g),511(r),166(r) 613(r),157(r),151(r),225(g) 220(g),283(r),217(g),459(r) 107(v),465(r),213(g),186(r) 181(r),106(r),182(r),175(r) 337(v),195(r),620(r),180(r) 210(r),464(r),274(r),209(r) 184(r),621(r),187(r),567(r) 224(g),169(r),284(r),191(r) 167(r),178(r),143(r),966(r) 148(r),518(r),517(r) 1273(r),198(r),161(r) 205(r),211(r),168(r),174(r) 1493(r),460(r),564(r) 890(r),189(r),188(r) 1608(r),156(r),110(r) 125(r),1215(r),463(r) 165(r),173(r),717(r) 1169(r),970(r),1218(r) 1713(r),885(r),1389(r) 124(r),1658(r),750(r) 618(r),516(r),1163(r) 1164(r),461(r),114(r) 190(r),674(r),1170(r) 1504(r),177(r),892(r) 512(r),1028(r),1029(r) 104(r),515(r),561(r),152(r) 1105(r),196(r),1500(r) 614(r),746(r),1499(r) 197(r),179(r),775(r),887(r) 192(r),1280(r),163(r) 895(r),999(r),1248(r) 998(r),1659(r),1076(r) 1468(r),569(r),672(r) 622(r),1606(r),185(r) 538(r),940(r),720(r) 1684(r),1291(r),1687(r) 888(r),1505(r),160(r) 467(r),1166(r),1165(r) 1275(r),1655(r),128(r) 141(r),1435(r),1284(r) 665(r),1137(r),118(r) 1138(r),153(r),129(r) 543(r),781(r),1172(r) 1031(r),208(r),130(r) 539(r),1279(r),126(r) 615(r),1277(r),529(r) 616(r),886(r),1611(r) 566(r),937(r),207(r),194(r) 1283(r),1386(r),1290(r) 541(r),536(r),510(r),570(r) 1390(r) 47. LP ( 1) S 3 0.97916 -0.41669 100(r),101(r),143(r),102(r) 108(v),142(r),396(v),104(r) 134(r),563(r),123(r),103(r) 125(r),144(r),192(r),210(r) 562(r),209(r),151(r),139(r) 148(r),182(r),613(r),110(r) 459(r),457(r) 48. LP ( 2) S 3 0.87290 -0.19614 102(r),100(r),104(r),397(v) 108(v),103(r),134(r),145(r) 127(r),146(r),143(r),150(r) 151(r),154(r),135(r),167(r) 148(r),149(r),176(r),166(r) 457(r),187(r),139(r),164(r) 49. LP ( 3) S 3 0.76852 -0.26107 100(r),101(r),102(r),147(r) 142(r),154(r),276(g),145(r) 216(r),279(g),563(r),143(r) 150(r),149(r),106(g),457(r) 218(r),148(r),283(g),509(r) 277(g),562(r),215(r),156(r) 275(g),176(r),164(r),159(r) 613(r),151(r),166(r),158(r) 459(r),282(g),103(r),173(r) 274(g),204(r),222(r),278(g) 108(v),285(g),144(r),162(r) 152(r),511(r),207(r),620(r) 160(r),157(r),105(r),518(r) 180(r),182(r),465(r),186(r) 561(r),398(v),172(r),280(g) 178(r),181(r),167(r),209(r) 155(r),184(r),210(r),191(r) 517(r),284(g),163(r),567(r) 195(r),211(r),188(r),198(r) 621(r),185(r),190(r) 1273(r),1608(r),564(r) 196(r),1603(r),170(r) 139(r),516(r),512(r),205(r) 1493(r),197(r),674(r) 165(r),146(r),168(r) 1684(r),1687(r),460(r) 1604(r),1105(r),1611(r) 998(r),463(r),890(r),199(r) 161(r),1435(r),464(r) 1163(r),458(r),1713(r) 614(r),1169(r),123(r) 194(r),208(r),169(r),937(r) 1215(r),1606(r),750(r) 888(r),1248(r),1279(r) 1029(r),746(r),1218(r) 467(r),202(r),1170(r) 622(r),115(r),1504(r) 717(r),1659(r),109(r) 1389(r),1615(r),1166(r) 515(r),1280(r),1500(r) 171(r),1028(r),189(r) 566(r),1468(r),785(r) 130(r),1277(r),1288(r) 775(r),569(r),618(r) 1138(r),999(r),187(r) 615(r),892(r),174(r),510(r) 616(r),1164(r),140(r) 1605(r),720(r),671(r) 1165(r),179(r),667(r) 668(r),665(r),1658(r) 1716(r),666(r),781(r) 487(r),672(r),779(r),461(r) 486(r),995(r),490(r),192(r) 677(r),811(r),900(r) 1438(r),887(r),940(r) 484(r),673(r),1609(r) 1137(r),1390(r),462(r) 889(r),595(r),1354(r) 1175(r),676(r) 50. LP ( 1) S 4 0.99537 -0.48687 101(r),100(r),103(r),142(r) 154(r) 51. LP ( 2) S 4 0.95017 -0.22120 108(v),1742(v),214(v) 1743(v),340(g),100(r) 102(r),149(r),1105(r) 147(r) 52. LP ( 1) S 5 0.99528 -0.48606 101(r),100(r),102(r),142(r) 154(r),103(r) 53. LP ( 2) S 5 0.94940 -0.22109 107(v),1742(v),275(v) 1743(v),401(g),127(r) 100(r),1105(r),149(r) 103(r),147(r) 58. LP ( 1) S 40 0.99666 -0.49737 101(r),104(r),142(r) 59. LP ( 2) S 40 0.94238 -0.22413 106(v),105(v),396(v),335(v) 1746(g),1747(g),101(r) 144(r),104(r) 63. BD ( 1) S 2- S 4 0.99306 -0.46053 100(r),103(r),143(r),215(g) 154(r),149(r),509(r) 1744(v),107(g),145(r) 157(r),216(g),562(r),511(r) 142(r),159(r),155(r),166(r) 176(r),156(r),464(r) 1713(r),205(r),182(r) 459(r),180(r),510(r),147(r) 204(r),181(r),210(r),563(r) 150(r),209(r),717(r),208(r) 151(r),1163(r),461(r) 1604(r),141(r),613(r) 146(r),144(r),164(r),184(r) 1493(r),1603(r),191(r) 211(r),460(r),183(r),153(r) 161(r),457(r),966(r),190(r) 463(r),188(r),186(r),118(r) 187(r),465(r),165(r) 64. BD ( 1) S 3- S 5 0.99337 -0.45938 100(r),276(g),144(r),457(r) 102(r),103(r),154(r) 1744(v),108(g),149(r) 145(r),158(r),152(r),148(r) 142(r),561(r),176(r),166(r) 159(r),155(r),182(r),562(r) 459(r),157(r),937(r),966(r) 210(r),150(r),204(r),162(r) 181(r),512(r),209(r),458(r) 517(r),147(r),151(r),187(r) 184(r),191(r),146(r),164(r) 563(r),180(r),518(r),143(r) 509(r),211(r),104(r) 1273(r),613(r),186(r) 515(r),165(r),1163(r) 208(r),173(r),465(r) 1604(r) 65. BD ( 1) S 4- S 40 0.99344 -0.49049 399(v),215(v),108(g),105(g) 398(v),219(v),103(r),142(r) 104(r),564(r),154(r) 66. BD ( 1) S 5- S 40 0.99339 -0.49103 338(v),276(v),106(g),337(v) 107(g),280(v),103(r),142(r) 104(r),564(r),154(r) ------ non-Lewis ---------------------------------- 105. BD*( 1) S 2- S 4 0.06684 0.07648 106. BD*( 1) S 3- S 5 0.06766 0.07466 107. BD*( 1) S 4- S 40 0.04642 0.07703 108. BD*( 1) S 5- S 40 0.04572 0.07799 213. RY ( 1) S 2 0.00935 0.92545 214. RY ( 2) S 2 0.00255 1.08197 215. RY ( 3) S 2 0.00148 2.21181 216. RY ( 4) S 2 0.00117 3.24887 217. RY ( 5) S 2 0.00071 0.87179 218. RY ( 6) S 2 0.00043 1.89642 219. RY ( 7) S 2 0.00024 1.73893 220. RY ( 8) S 2 0.00019 1.77411 221. RY ( 9) S 2 0.00017 1.98203 222. RY (10) S 2 0.00009 2.12089 223. RY (11) S 2 0.00007 1.96510 224. RY (12) S 2 0.00006 1.85581 225. RY (13) S 2 0.00005 2.25376 226. RY (14) S 2 0.00003 2.58914 227. RY (15) S 2 0.00003 2.04380 228. RY (16) S 2 0.00002 2.11427 229. RY (17) S 2 0.00001 2.62558 230. RY (18) S 2 0.00001 3.11648 231. RY (19) S 2 0.00001 3.10420 232. RY (20) S 2 0.00001 3.21376 233. RY (21) S 2 0.00001 2.81380 234. RY (22) S 2 0.00000 4.58418 235. RY (23) S 2 0.00000 4.16292 236. RY (24) S 2 0.00000 5.91026 237. RY (25) S 2 0.00000 4.32059 238. RY (26) S 2 0.00000 4.44402 239. RY (27) S 2 0.00000 4.68544 240. RY (28) S 2 0.00000 4.76792 241. RY (29) S 2 0.00000 4.42883 242. RY (30) S 2 0.00000 6.04089 243. RY (31) S 2 0.00000 3.71640 244. RY (32) S 2 0.00000 4.67721 245. RY (33) S 2 0.00000 5.09676 246. RY (34) S 2 0.00000 5.07167 247. RY (35) S 2 0.00000 3.39392 248. RY (36) S 2 0.00000 4.94632 249. RY (37) S 2 0.00000 3.08002 250. RY (38) S 2 0.00000 3.18040 251. RY (39) S 2 0.00000 3.58566 252. RY (40) S 2 0.00000 2.83808 253. RY (41) S 2 0.00000 2.48332 254. RY (42) S 2 0.00000 3.92424 255. RY (43) S 2 0.00000 69.08537 256. RY (44) S 2 0.00000 421.81606 257. RY (45) S 2 0.00000 28.85401 258. RY (46) S 2 0.00000 30.72076 259. RY (47) S 2 0.00000 14.17741 260. RY (48) S 2 0.00000 16.17907 261. RY (49) S 2 0.00000 25.81538 262. RY (50) S 2 0.00000 13.56347 263. RY (51) S 2 0.00000 10.37482 264. RY (52) S 2 0.00000 6.95985 265. RY (53) S 2 0.00000 5.54745 266. RY (54) S 2 0.00000 9.04082 267. RY (55) S 2 0.00000 4.87090 268. RY (56) S 2 0.00000 7.60937 269. RY (57) S 2 0.00000 5.96223 270. RY (58) S 2 0.00000 4.72025 271. RY (59) S 2 0.00000 4.53456 272. RY (60) S 2 0.00000 5.63966 273. RY (61) S 2 0.00000 4.42226 274. RY ( 1) S 3 0.00951 0.96068 275. RY ( 2) S 3 0.00249 1.07527 276. RY ( 3) S 3 0.00151 2.39121 277. RY ( 4) S 3 0.00114 2.89104 278. RY ( 5) S 3 0.00065 0.83459 279. RY ( 6) S 3 0.00047 1.97727 280. RY ( 7) S 3 0.00024 1.67719 281. RY ( 8) S 3 0.00022 1.72276 282. RY ( 9) S 3 0.00018 2.12939 283. RY (10) S 3 0.00008 2.09323 284. RY (11) S 3 0.00008 1.84305 285. RY (12) S 3 0.00006 2.02261 286. RY (13) S 3 0.00005 2.09633 287. RY (14) S 3 0.00003 2.06436 288. RY (15) S 3 0.00003 2.98529 289. RY (16) S 3 0.00002 1.83728 290. RY (17) S 3 0.00001 2.92223 291. RY (18) S 3 0.00001 3.06666 292. RY (19) S 3 0.00001 2.74742 293. RY (20) S 3 0.00001 2.79480 294. RY (21) S 3 0.00001 2.44276 295. RY (22) S 3 0.00000 2.56460 296. RY (23) S 3 0.00000 4.94624 297. RY (24) S 3 0.00000 4.64552 298. RY (25) S 3 0.00000 5.08450 299. RY (26) S 3 0.00000 4.80749 300. RY (27) S 3 0.00000 5.27248 301. RY (28) S 3 0.00000 4.77227 302. RY (29) S 3 0.00000 5.30130 303. RY (30) S 3 0.00000 5.31124 304. RY (31) S 3 0.00000 4.21379 305. RY (32) S 3 0.00000 4.60120 306. RY (33) S 3 0.00000 5.50376 307. RY (34) S 3 0.00000 5.06587 308. RY (35) S 3 0.00000 2.51312 309. RY (36) S 3 0.00000 3.78317 310. RY (37) S 3 0.00000 4.09194 311. RY (38) S 3 0.00000 4.15071 312. RY (39) S 3 0.00000 3.11570 313. RY (40) S 3 0.00000 4.14500 314. RY (41) S 3 0.00000 3.49695 315. RY (42) S 3 0.00000 4.03467 316. RY (43) S 3 0.00000 69.69987 317. RY (44) S 3 0.00000 417.72587 318. RY (45) S 3 0.00000 29.65525 319. RY (46) S 3 0.00000 31.73431 320. RY (47) S 3 0.00000 17.72346 321. RY (48) S 3 0.00000 21.92943 322. RY (49) S 3 0.00000 18.01655 323. RY (50) S 3 0.00000 13.37779 324. RY (51) S 3 0.00000 9.45482 325. RY (52) S 3 0.00000 6.94628 326. RY (53) S 3 0.00000 5.30528 327. RY (54) S 3 0.00000 6.52973 328. RY (55) S 3 0.00000 5.49025 329. RY (56) S 3 0.00000 10.37812 330. RY (57) S 3 0.00000 5.81118 331. RY (58) S 3 0.00000 3.83299 332. RY (59) S 3 0.00000 4.85916 333. RY (60) S 3 0.00000 5.20085 334. RY (61) S 3 0.00000 4.80955 335. RY ( 1) S 4 0.00670 0.73241 336. RY ( 2) S 4 0.00356 0.59341 337. RY ( 3) S 4 0.00268 0.71103 338. RY ( 4) S 4 0.00160 0.78246 339. RY ( 5) S 4 0.00064 0.94131 340. RY ( 6) S 4 0.00032 1.13987 341. RY ( 7) S 4 0.00021 1.31850 342. RY ( 8) S 4 0.00013 1.57149 343. RY ( 9) S 4 0.00005 1.91683 344. RY (10) S 4 0.00004 2.12717 345. RY (11) S 4 0.00002 2.06327 346. RY (12) S 4 0.00002 2.02741 347. RY (13) S 4 0.00001 1.99173 348. RY (14) S 4 0.00000 5.48674 349. RY (15) S 4 0.00000 14.64127 350. RY (16) S 4 0.00000 5.21405 351. RY (17) S 4 0.00000 6.23571 352. RY (18) S 4 0.00000 4.84927 353. RY (19) S 4 0.00000 5.82494 354. RY (20) S 4 0.00000 3.67449 355. RY (21) S 4 0.00000 4.24304 356. RY (22) S 4 0.00000 4.87600 357. RY (23) S 4 0.00000 4.69901 358. RY (24) S 4 0.00000 4.38885 359. RY (25) S 4 0.00000 3.81480 360. RY (26) S 4 0.00000 3.70764 361. RY (27) S 4 0.00000 5.03136 362. RY (28) S 4 0.00000 3.53181 363. RY (29) S 4 0.00000 4.55274 364. RY (30) S 4 0.00000 4.27111 365. RY (31) S 4 0.00000 3.40352 366. RY (32) S 4 0.00000 5.66709 367. RY (33) S 4 0.00000 4.83933 368. RY (34) S 4 0.00000 4.63430 369. RY (35) S 4 0.00000 4.44057 370. RY (36) S 4 0.00000 3.92222 371. RY (37) S 4 0.00000 3.24069 372. RY (38) S 4 0.00000 2.72154 373. RY (39) S 4 0.00000 3.97734 374. RY (40) S 4 0.00000 4.92897 375. RY (41) S 4 0.00000 4.22035 376. RY (42) S 4 0.00000 3.76970 377. RY (43) S 4 0.00000 2.82007 378. RY (44) S 4 0.00000 3.10029 379. RY (45) S 4 0.00000 3.51098 380. RY (46) S 4 0.00000 3.14589 381. RY (47) S 4 0.00000 2.63346 382. RY (48) S 4 0.00000 3.56806 383. RY (49) S 4 0.00001 2.04426 384. RY (50) S 4 0.00000 66.06006 385. RY (51) S 4 0.00000 417.05235 386. RY (52) S 4 0.00000 25.05374 387. RY (53) S 4 0.00000 20.55879 388. RY (54) S 4 0.00000 38.14278 389. RY (55) S 4 0.00000 16.60336 390. RY (56) S 4 0.00000 10.32287 391. RY (57) S 4 0.00000 5.98937 392. RY (58) S 4 0.00000 16.20999 393. RY (59) S 4 0.00000 6.40455 394. RY (60) S 4 0.00000 5.30626 395. RY (61) S 4 0.00000 7.52639 396. RY ( 1) S 5 0.00666 0.73713 397. RY ( 2) S 5 0.00355 0.59154 398. RY ( 3) S 5 0.00264 0.71036 399. RY ( 4) S 5 0.00159 0.77535 400. RY ( 5) S 5 0.00063 0.93199 401. RY ( 6) S 5 0.00032 1.11728 402. RY ( 7) S 5 0.00021 1.26693 403. RY ( 8) S 5 0.00013 1.58373 404. RY ( 9) S 5 0.00005 1.97778 405. RY (10) S 5 0.00003 2.25127 406. RY (11) S 5 0.00002 2.20982 407. RY (12) S 5 0.00001 1.86167 408. RY (13) S 5 0.00001 2.20872 409. RY (14) S 5 0.00000 2.15803 410. RY (15) S 5 0.00000 10.98275 411. RY (16) S 5 0.00000 6.55291 412. RY (17) S 5 0.00000 5.40606 413. RY (18) S 5 0.00000 7.66842 414. RY (19) S 5 0.00000 4.58955 415. RY (20) S 5 0.00000 4.45440 416. RY (21) S 5 0.00000 4.17725 417. RY (22) S 5 0.00000 3.59428 418. RY (23) S 5 0.00000 3.89773 419. RY (24) S 5 0.00000 3.82023 420. RY (25) S 5 0.00000 4.37544 421. RY (26) S 5 0.00000 4.36239 422. RY (27) S 5 0.00000 4.34263 423. RY (28) S 5 0.00000 4.03822 424. RY (29) S 5 0.00000 4.47632 425. RY (30) S 5 0.00000 6.11701 426. RY (31) S 5 0.00000 3.78578 427. RY (32) S 5 0.00000 4.75463 428. RY (33) S 5 0.00000 3.61489 429. RY (34) S 5 0.00000 3.14487 430. RY (35) S 5 0.00000 4.88683 431. RY (36) S 5 0.00000 3.96092 432. RY (37) S 5 0.00000 4.90547 433. RY (38) S 5 0.00000 4.56634 434. RY (39) S 5 0.00000 2.91085 435. RY (40) S 5 0.00000 3.74649 436. RY (41) S 5 0.00000 3.12415 437. RY (42) S 5 0.00000 3.11454 438. RY (43) S 5 0.00000 4.85516 439. RY (44) S 5 0.00000 4.36329 440. RY (45) S 5 0.00000 2.62837 441. RY (46) S 5 0.00000 3.58353 442. RY (47) S 5 0.00000 3.59537 443. RY (48) S 5 0.00000 2.18879 444. RY (49) S 5 0.00000 3.52076 445. RY (50) S 5 0.00000 73.50746 446. RY (51) S 5 0.00000 404.95125 447. RY (52) S 5 0.00000 30.18360 448. RY (53) S 5 0.00000 28.07478 449. RY (54) S 5 0.00000 11.49689 450. RY (55) S 5 0.00000 27.09982 451. RY (56) S 5 0.00000 8.80617 452. RY (57) S 5 0.00000 21.29657 453. RY (58) S 5 0.00000 15.73891 454. RY (59) S 5 0.00000 6.69690 455. RY (60) S 5 0.00000 4.24584 456. RY (61) S 5 0.00000 6.48158 1742. RY ( 1) S 40 0.00918 0.63918 1743. RY ( 2) S 40 0.00537 0.67976 1744. RY ( 3) S 40 0.00177 0.71397 1745. RY ( 4) S 40 0.00162 0.73643 1746. RY ( 5) S 40 0.00054 0.68837 1747. RY ( 6) S 40 0.00019 1.34508 1748. RY ( 7) S 40 0.00015 1.29635 1749. RY ( 8) S 40 0.00009 2.39558 1750. RY ( 9) S 40 0.00007 1.55870 1751. RY (10) S 40 0.00006 1.40745 1752. RY (11) S 40 0.00002 1.20781 1753. RY (12) S 40 0.00001 1.35624 1754. RY (13) S 40 0.00001 1.56237 1755. RY (14) S 40 0.00000 6.35396 1756. RY (15) S 40 0.00000 5.82961 1757. RY (16) S 40 0.00000 4.96217 1758. RY (17) S 40 0.00000 5.97346 1759. RY (18) S 40 0.00000 6.08174 1760. RY (19) S 40 0.00000 6.26078 1761. RY (20) S 40 0.00000 4.75073 1762. RY (21) S 40 0.00000 4.60951 1763. RY (22) S 40 0.00000 4.31886 1764. RY (23) S 40 0.00000 5.98987 1765. RY (24) S 40 0.00000 5.28716 1766. RY (25) S 40 0.00000 4.81891 1767. RY (26) S 40 0.00000 5.44002 1768. RY (27) S 40 0.00000 3.80715 1769. RY (28) S 40 0.00000 4.81383 1770. RY (29) S 40 0.00000 4.14122 1771. RY (30) S 40 0.00000 3.58700 1772. RY (31) S 40 0.00000 4.84520 1773. RY (32) S 40 0.00000 4.12303 1774. RY (33) S 40 0.00000 4.20339 1775. RY (34) S 40 0.00000 6.99180 1776. RY (35) S 40 0.00000 3.06834 1777. RY (36) S 40 0.00000 3.46116 1778. RY (37) S 40 0.00000 3.33342 1779. RY (38) S 40 0.00000 4.37191 1780. RY (39) S 40 0.00000 3.34896 1781. RY (40) S 40 0.00000 3.54826 1782. RY (41) S 40 0.00000 5.05218 1783. RY (42) S 40 0.00000 2.38959 1784. RY (43) S 40 0.00000 5.01164 1785. RY (44) S 40 0.00000 3.99221 1786. RY (45) S 40 0.00000 2.32017 1787. RY (46) S 40 0.00000 2.58854 1788. RY (47) S 40 0.00000 3.22524 1789. RY (48) S 40 0.00000 2.80932 1790. RY (49) S 40 0.00000 2.84034 1791. RY (50) S 40 0.00000 96.34978 1792. RY (51) S 40 0.00000 316.62010 1793. RY (52) S 40 0.00000 83.32559 1794. RY (53) S 40 0.00000 26.30553 1795. RY (54) S 40 0.00000 16.59431 1796. RY (55) S 40 0.00000 25.98758 1797. RY (56) S 40 0.00000 16.98001 1798. RY (57) S 40 0.00000 22.71186 1799. RY (58) S 40 0.00000 6.36191 1800. RY (59) S 40 0.00000 7.87190 1801. RY (60) S 40 0.00000 8.30426 1802. RY (61) S 40 0.00000 7.71933 ------------------------------- Total Lewis 40.04173 ( 99.2289%) Valence non-Lewis 0.22664 ( 0.5617%) Rydberg non-Lewis 0.08452 ( 0.2095%) ------------------------------- Total unit 2 40.35289 (100.0000%) Charge unit 2 -0.35289 Molecular unit 3 (C9H21N3) ------ Lewis -------------------------------------- 25. CR ( 1) N 6 0.99999 -14.38906 26. CR ( 1) N 7 0.99999 -14.38880 28. CR ( 1) N 9 0.99999 -14.37534 29. CR ( 1) C 10 0.99999 -10.25158 30. CR ( 1) C 13 0.99999 -10.25466 31. CR ( 1) C 16 0.99999 -10.23139 32. CR ( 1) C 20 0.99999 -10.22212 33. CR ( 1) C 24 0.99999 -10.25459 34. CR ( 1) C 27 0.99999 -10.25852 35. CR ( 1) C 30 0.99999 -10.24803 36. CR ( 1) C 33 0.99999 -10.25756 37. CR ( 1) C 36 0.99999 -10.23157 54. LP ( 1) N 6 0.88378 -0.34068 100(r),101(r),104(r),119(v) 139(v),131(v),133(v),141(v) 140(v),120(v),149(r),142(r) 118(v),1273(v),103(r) 154(r),1603(v),132(v) 147(r),146(r),153(r),157(r) 164(r),145(r),216(r),105(r) 166(r),563(r),162(r),186(r) 215(r),148(r),172(r),204(r) 152(r),176(r),279(r),159(r) 182(r),191(r),210(r),209(r) 283(r),155(r),190(r),180(r) 173(r),178(r),218(r),151(r) 274(r),223(r),195(r),188(r) 181(r),161(r),278(r),167(r) 158(r),202(r),276(r),184(r) 222(r) 55. LP ( 1) N 7 0.88358 -0.33968 100(r),101(r),104(r),130(v) 125(v),136(v),138(v),124(v) 131(v),129(v),1493(v) 123(v),1164(v),148(r) 142(r),137(v),885(v),149(r) 154(r),102(r),147(r),145(r) 166(r),204(r),106(r),151(r) 103(r),157(r),176(r),276(r) 164(r),182(r),159(r),283(r) 563(r),277(r),191(r),174(r) 161(r),186(r),160(r),209(r) 169(r),167(r),210(r),158(r) 218(r),187(r),180(r),211(r) 152(r),156(r),178(r),217(r) 143(r),286(r),205(r),184(r) 289(r),279(r),564(r) 57. LP ( 1) N 9 0.90395 -0.32978 103(r),104(r),102(r),101(r) 135(v),128(v),120(v),122(v) 127(v),136(v),150(r),775(v) 1024(v),1383(v),134(v) 126(v),147(r),154(r),165(r) 564(r),204(r),166(r),155(r) 176(r),149(r),164(r),198(r) 156(r),222(r),157(r),207(r) 182(r),191(r),276(r),215(r) 277(r),210(r),209(r),145(r) 205(r),159(r),216(r),186(r) 203(r),284(r),180(r),283(r) 184(r),586(r),167(r),158(r) 181(r),105(r),144(r),174(r) 188(r),605(r),211(r) 67. BD ( 1) N 6- C 10 0.98981 -0.63728 100(r),104(r),122(v),101(r) 140(v),131(v),102(r),132(v) 1605(v),1274(v),1279(v) 777(v),148(r),144(r),146(r) 159(r),151(r),152(r),563(r) 561(r),162(r) 68. BD ( 1) N 6- C 27 0.99114 -0.62854 100(r),118(v),130(v),665(v) 141(v),101(r),104(r) 1606(v),1168(v),666(v) 1603(v),142(r),155(r) 103(r),151(r),149(r),146(r) 102(r),159(r),156(r) 69. BD ( 1) N 6- C 36 0.98989 -0.63118 100(r),120(v),666(v),132(v) 133(v),1274(v),102(r) 1273(v),104(r),103(r) 101(r),277(r),148(r),143(r) 276(r),155(r),144(r),274(r) 157(r),279(r),156(r),158(r) 566(r),154(r),162(r) 70. BD ( 1) N 7- C 16 0.99020 -0.63174 100(r),131(v),1164(v) 103(r),1494(v),138(v) 137(v),1493(v),1165(v) 104(r),129(v),1170(v) 101(r),144(r),148(r),216(r) 215(r),156(r),218(r),146(r) 159(r),157(r),166(r),154(r) 155(r),562(r),213(r),164(r) 277(r) 71. BD ( 1) N 7- C 24 0.98996 -0.63352 100(r),101(r),123(v),133(v) 103(r),136(v),137(v) 1493(v),1494(v),104(r) 1278(v),1499(v),888(v) 142(r),149(r),159(r),164(r) 146(r),148(r),152(r),167(r) 156(r) 72. BD ( 1) N 7- C 33 0.99074 -0.63266 100(r),135(v),129(v) 1165(v),104(r),124(v) 101(r),886(v),888(v),143(r) 103(r),151(r),146(r),152(r) 102(r),155(r),156(r),162(r) 142(r) 73. BD ( 1) N 9- C 13 0.99044 -0.62793 103(r),102(r),1025(v) 134(v),1384(v),119(v) 127(v),1383(v),101(r) 142(r),151(r),144(r),104(r) 100(r),155(r),145(r),563(r) 148(r) 74. BD ( 1) N 9- C 20 0.98949 -0.62047 104(r),136(v),103(r) 1384(v),775(v),121(v) 122(v),776(v),1383(v) 102(r),134(v),1390(v) 562(r),101(r),563(r),145(r) 564(r),149(r),151(r),144(r) 156(r),155(r),166(r) 75. BD ( 1) N 9- C 30 0.98920 -0.63053 103(r),776(v),138(v),126(v) 120(v),1026(v),121(v) 1025(v),101(r),104(r) 100(r),142(r),561(r),151(r) 152(r),563(r),145(r),150(r) 148(r),158(r),144(r) 76. BD ( 1) C 10- H 11 0.98840 -0.48296 110(v),121(v),459(v),102(r) 747(v),778(v),776(v),100(r) 101(r),105(r),146(r),148(r) 77. BD ( 1) C 10- H 12 0.98934 -0.49116 115(v),777(v),718(v),100(r) 154(r),145(r),104(r),176(r) 147(r),155(r),277(r),164(r) 182(r),142(r),204(r),149(r) 159(r) 78. BD ( 1) C 10- C 13 0.99355 -0.56102 111(v),117(v),613(v),102(r) 100(r),458(v),828(v),101(r) 103(r) 79. BD ( 1) C 13- H 14 0.99094 -0.50047 118(v),116(v),668(v),614(v) 857(v),665(v),134(r),103(r) 563(r),102(r),145(r),154(r) 80. BD ( 1) C 13- H 15 0.98927 -0.49238 109(v),127(r),666(v),613(v) 117(v),103(r),142(r) 81. BD ( 1) C 16- H 17 0.99379 -0.47870 113(v),967(v),106(r),100(r) 103(r),101(r),104(r) 82. BD ( 1) C 16- H 18 0.99375 -0.47489 114(v),510(v),100(r),938(v) 101(r),102(r),103(r),148(r) 106(r) 83. BD ( 1) C 16- H 19 0.99545 -0.48422 100(r),147(r),154(r),104(r) 144(r),176(r),149(r),145(r) 166(r) 84. BD ( 1) C 20- H 21 0.99443 -0.46930 117(v),104(r),1106(v) 102(r),101(r) 85. BD ( 1) C 20- H 22 0.99327 -0.46550 115(v),104(r),1077(v) 615(v),1135(v),101(r) 103(r),143(r) 86. BD ( 1) C 20- H 23 0.99578 -0.47529 136(r),142(r),103(r),154(r) 147(r) 87. BD ( 1) C 24- H 25 0.98850 -0.48481 114(v),132(v),1276(v) 511(v),101(r),1245(v) 1274(v),100(r),103(r) 104(r),145(r),149(r),148(r) 88. BD ( 1) C 24- H 26 0.98843 -0.49366 110(v),509(v),1275(v) 149(r),100(r),154(r),164(r) 159(r),147(r),166(r),216(r) 176(r),103(r),157(r),182(r) 563(r),104(r),210(r),180(r) 191(r),209(r),186(r),279(r) 218(r),181(r),150(r),155(r) 89. BD ( 1) C 24- C 27 0.99387 -0.56764 112(v),109(v),457(v),509(v) 511(v),1246(v),1326(v) 103(r),101(r),104(r),149(r) 157(r),102(r),165(r) 90. BD ( 1) C 27- H 28 0.99049 -0.50440 129(v),111(v),1166(v) 458(v),1355(v),118(r) 104(r),100(r),154(r),276(r) 277(r),144(r),176(r) 91. BD ( 1) C 27- H 29 0.98828 -0.49663 113(v),1165(v),141(r) 457(v),458(v),1326(v) 109(v),100(r),149(r),157(r) 154(r),164(r),182(r),147(r) 165(r),104(r),103(r),563(r) 210(r),180(r),277(r) 92. BD ( 1) C 30- H 31 0.98822 -0.47922 115(v),137(v),103(r) 1496(v),1465(v),615(v) 1494(v),102(r),101(r) 100(r),106(r),104(r),146(r) 93. BD ( 1) C 30- H 32 0.98930 -0.48775 114(v),613(v),1495(v) 1436(v),154(r),103(r) 142(r),145(r),157(r),147(r) 94. BD ( 1) C 30- C 33 0.99366 -0.56151 116(v),113(v),103(r),509(v) 614(v),100(r),1546(v) 101(r),168(r),157(r) 95. BD ( 1) C 33- H 34 0.99081 -0.50252 134(v),112(v),1386(v) 511(v),1575(v),129(r) 100(r),104(r),154(r),176(r) 216(r),149(r),215(r),146(r) 218(r),147(r) 96. BD ( 1) C 33- H 35 0.98896 -0.49526 117(v),509(v),124(r) 1384(v),113(v),100(r) 154(r),157(r),104(r),145(r) 147(r),182(r),204(r) 97. BD ( 1) C 36- H 37 0.99537 -0.48415 100(r),143(r),147(r),149(r) 154(r),104(r),182(r),176(r) 209(r),210(r),204(r) 98. BD ( 1) C 36- H 38 0.99384 -0.47743 109(v),100(r),1714(v) 101(r),102(r),104(r) 99. BD ( 1) C 36- H 39 0.99366 -0.47654 110(v),461(v),459(v) 1685(v),105(r),102(r) 100(r),101(r),104(r) ------ non-Lewis ---------------------------------- 109. BD*( 1) N 6- C 10 0.01172 0.26183 110. BD*( 1) N 6- C 27 0.01741 0.23935 111. BD*( 1) N 6- C 36 0.00488 0.26650 112. BD*( 1) N 7- C 16 0.00502 0.26833 113. BD*( 1) N 7- C 24 0.01346 0.25455 114. BD*( 1) N 7- C 33 0.01435 0.24622 115. BD*( 1) N 9- C 13 0.01373 0.25663 116. BD*( 1) N 9- C 20 0.00529 0.27373 117. BD*( 1) N 9- C 30 0.01146 0.27089 118. BD*( 1) C 10- H 11 0.01005 0.34144 119. BD*( 1) C 10- H 12 0.01167 0.31037 120. BD*( 1) C 10- C 13 0.00864 0.32134 121. BD*( 1) C 13- H 14 0.00865 0.31685 122. BD*( 1) C 13- H 15 0.00755 0.32135 123. BD*( 1) C 16- H 17 0.00448 0.35195 124. BD*( 1) C 16- H 18 0.00427 0.35927 125. BD*( 1) C 16- H 19 0.00889 0.32591 126. BD*( 1) C 20- H 21 0.00418 0.35984 127. BD*( 1) C 20- H 22 0.00543 0.36906 128. BD*( 1) C 20- H 23 0.00945 0.33449 129. BD*( 1) C 24- H 25 0.00851 0.33829 130. BD*( 1) C 24- H 26 0.01184 0.30973 131. BD*( 1) C 24- C 27 0.00785 0.32229 132. BD*( 1) C 27- H 28 0.00874 0.31541 133. BD*( 1) C 27- H 29 0.00711 0.31627 134. BD*( 1) C 30- H 31 0.01036 0.34476 135. BD*( 1) C 30- H 32 0.01246 0.31231 136. BD*( 1) C 30- C 33 0.00842 0.32328 137. BD*( 1) C 33- H 34 0.00879 0.31432 138. BD*( 1) C 33- H 35 0.00674 0.31987 139. BD*( 1) C 36- H 37 0.00908 0.32533 140. BD*( 1) C 36- H 38 0.00379 0.35019 141. BD*( 1) C 36- H 39 0.00573 0.36103 457. RY ( 1) N 6 0.00418 1.77722 458. RY ( 2) N 6 0.00290 2.07283 459. RY ( 3) N 6 0.00150 2.80149 460. RY ( 4) N 6 0.00062 3.69855 461. RY ( 5) N 6 0.00037 3.59868 462. RY ( 6) N 6 0.00030 3.57540 463. RY ( 7) N 6 0.00021 3.55098 464. RY ( 8) N 6 0.00019 3.32142 465. RY ( 9) N 6 0.00013 3.30404 466. RY (10) N 6 0.00011 4.02931 467. RY (11) N 6 0.00008 3.93153 468. RY (12) N 6 0.00007 4.19346 469. RY (13) N 6 0.00005 5.74681 470. RY (14) N 6 0.00004 4.76714 471. RY (15) N 6 0.00003 5.08925 472. RY (16) N 6 0.00001 5.73831 473. RY (17) N 6 0.00001 6.08154 474. RY (18) N 6 0.00001 6.31394 475. RY (19) N 6 0.00001 6.68068 476. RY (20) N 6 0.00001 5.83357 477. RY (21) N 6 0.00000 6.87488 478. RY (22) N 6 0.00000 5.50812 479. RY (23) N 6 0.00000 9.28487 480. RY (24) N 6 0.00000 7.96493 481. RY (25) N 6 0.00000 7.84014 482. RY (26) N 6 0.00000 9.75751 483. RY (27) N 6 0.00000 8.20471 484. RY (28) N 6 0.00000 9.55438 485. RY (29) N 6 0.00000 10.19380 486. RY (30) N 6 0.00000 8.51513 487. RY (31) N 6 0.00000 7.72072 488. RY (32) N 6 0.00000 5.96332 489. RY (33) N 6 0.00000 5.70886 490. RY (34) N 6 0.00000 5.53725 491. RY (35) N 6 0.00000 5.42627 492. RY (36) N 6 0.00000 173.39271 493. RY (37) N 6 0.00000 10.39016 494. RY (38) N 6 0.00000 13.99678 495. RY (39) N 6 0.00000 9.80442 496. RY (40) N 6 0.00000 9.81621 497. RY (41) N 6 0.00000 10.30936 498. RY (42) N 6 0.00000 10.88318 499. RY (43) N 6 0.00000 8.62395 500. RY (44) N 6 0.00000 8.96411 501. RY (45) N 6 0.00000 9.71069 502. RY (46) N 6 0.00000 10.03069 503. RY (47) N 6 0.00000 12.15310 504. RY (48) N 6 0.00000 8.34044 505. RY (49) N 6 0.00000 7.41562 506. RY (50) N 6 0.00000 8.70767 507. RY (51) N 6 0.00000 8.69247 508. RY (52) N 6 0.00000 8.77166 509. RY ( 1) N 7 0.00396 1.81208 510. RY ( 2) N 7 0.00275 1.99837 511. RY ( 3) N 7 0.00195 2.65870 512. RY ( 4) N 7 0.00059 3.74469 513. RY ( 5) N 7 0.00033 3.48745 514. RY ( 6) N 7 0.00029 3.82551 515. RY ( 7) N 7 0.00023 3.49832 516. RY ( 8) N 7 0.00020 3.46846 517. RY ( 9) N 7 0.00016 3.57658 518. RY (10) N 7 0.00013 3.24815 519. RY (11) N 7 0.00008 4.79656 520. RY (12) N 7 0.00006 3.93088 521. RY (13) N 7 0.00005 4.80965 522. RY (14) N 7 0.00004 4.50591 523. RY (15) N 7 0.00003 6.05306 524. RY (16) N 7 0.00002 4.66396 525. RY (17) N 7 0.00001 5.32413 526. RY (18) N 7 0.00001 7.99830 527. RY (19) N 7 0.00001 5.84779 528. RY (20) N 7 0.00001 5.39056 529. RY (21) N 7 0.00001 5.74983 530. RY (22) N 7 0.00000 8.31542 531. RY (23) N 7 0.00000 7.97153 532. RY (24) N 7 0.00000 8.58045 533. RY (25) N 7 0.00000 8.74681 534. RY (26) N 7 0.00000 7.43834 535. RY (27) N 7 0.00000 7.76160 536. RY (28) N 7 0.00000 12.06047 537. RY (29) N 7 0.00000 7.42583 538. RY (30) N 7 0.00000 12.51066 539. RY (31) N 7 0.00000 7.06884 540. RY (32) N 7 0.00000 5.72441 541. RY (33) N 7 0.00000 6.90693 542. RY (34) N 7 0.00000 6.30930 543. RY (35) N 7 0.00000 5.15954 544. RY (36) N 7 0.00000 172.56409 545. RY (37) N 7 0.00000 8.69483 546. RY (38) N 7 0.00000 9.36568 547. RY (39) N 7 0.00000 15.06320 548. RY (40) N 7 0.00000 9.15281 549. RY (41) N 7 0.00000 12.60494 550. RY (42) N 7 0.00000 9.86355 551. RY (43) N 7 0.00000 8.98786 552. RY (44) N 7 0.00000 9.02297 553. RY (45) N 7 0.00000 10.71965 554. RY (46) N 7 0.00000 8.19668 555. RY (47) N 7 0.00000 8.55308 556. RY (48) N 7 0.00000 8.71627 557. RY (49) N 7 0.00000 8.85366 558. RY (50) N 7 0.00000 9.58638 559. RY (51) N 7 0.00000 9.22812 560. RY (52) N 7 0.00000 8.28479 613. RY ( 1) N 9 0.00342 1.71778 614. RY ( 2) N 9 0.00167 2.38300 615. RY ( 3) N 9 0.00126 2.38175 616. RY ( 4) N 9 0.00036 3.50327 617. RY ( 5) N 9 0.00030 3.66013 618. RY ( 6) N 9 0.00022 3.67370 619. RY ( 7) N 9 0.00016 3.78193 620. RY ( 8) N 9 0.00013 3.27041 621. RY ( 9) N 9 0.00012 3.03756 622. RY (10) N 9 0.00011 4.00304 623. RY (11) N 9 0.00008 4.26489 624. RY (12) N 9 0.00006 4.77085 625. RY (13) N 9 0.00004 5.17747 626. RY (14) N 9 0.00003 4.10076 627. RY (15) N 9 0.00002 5.23441 628. RY (16) N 9 0.00001 5.96848 629. RY (17) N 9 0.00001 6.53905 630. RY (18) N 9 0.00001 8.97607 631. RY (19) N 9 0.00001 4.63788 632. RY (20) N 9 0.00001 4.72488 633. RY (21) N 9 0.00000 8.12926 634. RY (22) N 9 0.00000 9.62711 635. RY (23) N 9 0.00000 7.65965 636. RY (24) N 9 0.00000 7.89946 637. RY (25) N 9 0.00000 8.02796 638. RY (26) N 9 0.00000 9.04007 639. RY (27) N 9 0.00000 7.99382 640. RY (28) N 9 0.00000 7.25407 641. RY (29) N 9 0.00000 10.46912 642. RY (30) N 9 0.00000 5.95911 643. RY (31) N 9 0.00000 9.29031 644. RY (32) N 9 0.00000 5.54384 645. RY (33) N 9 0.00000 6.03195 646. RY (34) N 9 0.00000 5.59384 647. RY (35) N 9 0.00000 6.62985 648. RY (36) N 9 0.00000 176.61564 649. RY (37) N 9 0.00000 9.88967 650. RY (38) N 9 0.00000 9.25930 651. RY (39) N 9 0.00000 11.77576 652. RY (40) N 9 0.00000 11.40754 653. RY (41) N 9 0.00000 9.14170 654. RY (42) N 9 0.00000 8.91544 655. RY (43) N 9 0.00000 8.96672 656. RY (44) N 9 0.00000 10.08840 657. RY (45) N 9 0.00000 9.48375 658. RY (46) N 9 0.00000 9.75741 659. RY (47) N 9 0.00000 8.84937 660. RY (48) N 9 0.00000 9.64273 661. RY (49) N 9 0.00000 9.25257 662. RY (50) N 9 0.00000 8.70989 663. RY (51) N 9 0.00000 8.74074 664. RY (52) N 9 0.00000 8.05180 665. RY ( 1) C 10 0.00150 1.57938 666. RY ( 2) C 10 0.00125 2.16514 667. RY ( 3) C 10 0.00075 2.39120 668. RY ( 4) C 10 0.00053 2.34581 669. RY ( 5) C 10 0.00031 3.01039 670. RY ( 6) C 10 0.00018 3.44101 671. RY ( 7) C 10 0.00013 3.41938 672. RY ( 8) C 10 0.00009 2.44109 673. RY ( 9) C 10 0.00008 3.23528 674. RY (10) C 10 0.00007 2.82672 675. RY (11) C 10 0.00005 3.81849 676. RY (12) C 10 0.00003 4.02095 677. RY (13) C 10 0.00003 2.77175 678. RY (14) C 10 0.00002 3.24596 679. RY (15) C 10 0.00001 3.78021 680. RY (16) C 10 0.00001 4.30319 681. RY (17) C 10 0.00001 3.98178 682. RY (18) C 10 0.00001 4.50587 683. RY (19) C 10 0.00000 4.71473 684. RY (20) C 10 0.00000 4.97095 685. RY (21) C 10 0.00000 4.38603 686. RY (22) C 10 0.00000 4.50062 687. RY (23) C 10 0.00001 3.62595 688. RY (24) C 10 0.00000 6.97942 689. RY (25) C 10 0.00000 8.04760 690. RY (26) C 10 0.00000 6.43003 691. RY (27) C 10 0.00000 6.51947 692. RY (28) C 10 0.00000 6.01444 693. RY (29) C 10 0.00000 6.77983 694. RY (30) C 10 0.00000 7.18590 695. RY (31) C 10 0.00000 6.74760 696. RY (32) C 10 0.00000 6.65408 697. RY (33) C 10 0.00000 5.74031 698. RY (34) C 10 0.00000 6.80280 699. RY (35) C 10 0.00000 5.58111 700. RY (36) C 10 0.00000 6.84652 701. RY (37) C 10 0.00000 5.07151 702. RY (38) C 10 0.00000 101.65628 703. RY (39) C 10 0.00000 24.35230 704. RY (40) C 10 0.00000 9.46978 705. RY (41) C 10 0.00000 7.45423 706. RY (42) C 10 0.00000 7.12690 707. RY (43) C 10 0.00000 7.36024 708. RY (44) C 10 0.00000 10.33467 709. RY (45) C 10 0.00000 9.08320 710. RY (46) C 10 0.00000 7.01749 711. RY (47) C 10 0.00000 7.62121 712. RY (48) C 10 0.00000 8.41131 713. RY (49) C 10 0.00000 6.96826 714. RY (50) C 10 0.00000 8.54541 715. RY (51) C 10 0.00000 7.73727 716. RY (52) C 10 0.00000 6.78511 717. RY ( 1) H 11 0.00086 1.22956 718. RY ( 2) H 11 0.00023 3.09748 719. RY ( 3) H 11 0.00017 3.64564 720. RY ( 4) H 11 0.00006 2.11405 721. RY ( 5) H 11 0.00005 4.05681 722. RY ( 6) H 11 0.00004 4.59829 723. RY ( 7) H 11 0.00003 5.30637 724. RY ( 8) H 11 0.00002 5.34319 725. RY ( 9) H 11 0.00001 5.12552 726. RY (10) H 11 0.00001 4.62091 727. RY (11) H 11 0.00001 4.44951 728. RY (12) H 11 0.00000 6.67156 729. RY (13) H 11 0.00000 7.73134 730. RY (14) H 11 0.00000 6.96459 731. RY (15) H 11 0.00000 8.96204 732. RY (16) H 11 0.00000 7.31493 733. RY (17) H 11 0.00000 8.83971 734. RY (18) H 11 0.00000 4.68404 735. RY (19) H 11 0.00000 7.35113 736. RY (20) H 11 0.00000 4.85764 737. RY (21) H 11 0.00000 8.63428 738. RY (22) H 11 0.00000 8.71247 739. RY (23) H 11 0.00000 8.28907 740. RY (24) H 11 0.00000 8.30626 741. RY (25) H 11 0.00000 8.48147 742. RY (26) H 11 0.00000 8.18121 743. RY (27) H 11 0.00000 8.02349 744. RY (28) H 11 0.00000 8.34304 745. RY (29) H 11 0.00000 6.56322 746. RY ( 1) H 12 0.00053 0.79311 747. RY ( 2) H 12 0.00016 4.12848 748. RY ( 3) H 12 0.00012 4.44739 749. RY ( 4) H 12 0.00007 2.04904 750. RY ( 5) H 12 0.00004 2.53156 751. RY ( 6) H 12 0.00002 2.34035 752. RY ( 7) H 12 0.00001 6.10637 753. RY ( 8) H 12 0.00001 5.27908 754. RY ( 9) H 12 0.00001 5.91270 755. RY (10) H 12 0.00000 4.64466 756. RY (11) H 12 0.00000 7.26858 757. RY (12) H 12 0.00000 7.02427 758. RY (13) H 12 0.00000 6.91232 759. RY (14) H 12 0.00000 7.44468 760. RY (15) H 12 0.00000 6.54662 761. RY (16) H 12 0.00000 6.76911 762. RY (17) H 12 0.00000 6.49693 763. RY (18) H 12 0.00000 7.05006 764. RY (19) H 12 0.00000 7.35624 765. RY (20) H 12 0.00000 6.20431 766. RY (21) H 12 0.00000 5.76560 767. RY (22) H 12 0.00000 6.61307 768. RY (23) H 12 0.00000 9.33548 769. RY (24) H 12 0.00000 9.03215 770. RY (25) H 12 0.00000 9.03418 771. RY (26) H 12 0.00000 8.71485 772. RY (27) H 12 0.00000 8.42854 773. RY (28) H 12 0.00000 7.32924 774. RY (29) H 12 0.00000 7.42908 775. RY ( 1) C 13 0.00162 1.97138 776. RY ( 2) C 13 0.00126 1.65642 777. RY ( 3) C 13 0.00053 2.46353 778. RY ( 4) C 13 0.00045 2.63940 779. RY ( 5) C 13 0.00029 2.79116 780. RY ( 6) C 13 0.00024 2.82624 781. RY ( 7) C 13 0.00018 2.91519 782. RY ( 8) C 13 0.00009 4.32425 783. RY ( 9) C 13 0.00007 4.00716 784. RY (10) C 13 0.00005 4.45126 785. RY (11) C 13 0.00004 3.03386 786. RY (12) C 13 0.00003 3.31150 787. RY (13) C 13 0.00002 2.16527 788. RY (14) C 13 0.00002 4.16517 789. RY (15) C 13 0.00001 3.59312 790. RY (16) C 13 0.00001 4.28863 791. RY (17) C 13 0.00001 3.91342 792. RY (18) C 13 0.00001 3.89314 793. RY (19) C 13 0.00001 4.01473 794. RY (20) C 13 0.00000 7.16261 795. RY (21) C 13 0.00000 6.83932 796. RY (22) C 13 0.00000 9.21657 797. RY (23) C 13 0.00000 6.53816 798. RY (24) C 13 0.00000 6.90713 799. RY (25) C 13 0.00000 7.27018 800. RY (26) C 13 0.00000 5.99803 801. RY (27) C 13 0.00000 4.87757 802. RY (28) C 13 0.00000 5.86433 803. RY (29) C 13 0.00000 5.26794 804. RY (30) C 13 0.00000 6.61189 805. RY (31) C 13 0.00000 6.25413 806. RY (32) C 13 0.00000 5.90515 807. RY (33) C 13 0.00000 6.29325 808. RY (34) C 13 0.00000 5.80612 809. RY (35) C 13 0.00000 3.26396 810. RY (36) C 13 0.00000 5.85433 811. RY (37) C 13 0.00000 4.73295 812. RY (38) C 13 0.00000 110.00477 813. RY (39) C 13 0.00000 9.66925 814. RY (40) C 13 0.00000 8.19086 815. RY (41) C 13 0.00000 14.69576 816. RY (42) C 13 0.00000 9.24131 817. RY (43) C 13 0.00000 7.22031 818. RY (44) C 13 0.00000 6.99222 819. RY (45) C 13 0.00000 7.48134 820. RY (46) C 13 0.00000 11.30806 821. RY (47) C 13 0.00000 7.46438 822. RY (48) C 13 0.00000 6.29893 823. RY (49) C 13 0.00000 6.84220 824. RY (50) C 13 0.00000 7.56612 825. RY (51) C 13 0.00000 7.58018 826. RY (52) C 13 0.00000 6.57806 827. RY ( 1) H 14 0.00040 1.01290 828. RY ( 2) H 14 0.00018 3.77061 829. RY ( 3) H 14 0.00014 4.59402 830. RY ( 4) H 14 0.00012 2.22718 831. RY ( 5) H 14 0.00004 3.35556 832. RY ( 6) H 14 0.00002 4.31808 833. RY ( 7) H 14 0.00002 4.64276 834. RY ( 8) H 14 0.00001 5.49026 835. RY ( 9) H 14 0.00001 5.41125 836. RY (10) H 14 0.00000 6.49369 837. RY (11) H 14 0.00000 4.19379 838. RY (12) H 14 0.00000 4.98416 839. RY (13) H 14 0.00000 6.58153 840. RY (14) H 14 0.00000 6.82409 841. RY (15) H 14 0.00000 7.70404 842. RY (16) H 14 0.00000 6.63788 843. RY (17) H 14 0.00000 7.68267 844. RY (18) H 14 0.00000 6.72963 845. RY (19) H 14 0.00000 7.81842 846. RY (20) H 14 0.00000 8.65739 847. RY (21) H 14 0.00000 6.33914 848. RY (22) H 14 0.00000 8.37668 849. RY (23) H 14 0.00000 8.88071 850. RY (24) H 14 0.00000 9.24103 851. RY (25) H 14 0.00000 8.05648 852. RY (26) H 14 0.00000 8.33186 853. RY (27) H 14 0.00000 7.18047 854. RY (28) H 14 0.00000 7.50995 855. RY (29) H 14 0.00000 7.96176 856. RY ( 1) H 15 0.00046 0.72049 857. RY ( 2) H 15 0.00015 3.38326 858. RY ( 3) H 15 0.00013 4.34516 859. RY ( 4) H 15 0.00009 2.59705 860. RY ( 5) H 15 0.00003 3.05377 861. RY ( 6) H 15 0.00002 4.79600 862. RY ( 7) H 15 0.00001 4.93404 863. RY ( 8) H 15 0.00001 2.72860 864. RY ( 9) H 15 0.00001 5.95039 865. RY (10) H 15 0.00000 5.42928 866. RY (11) H 15 0.00000 5.97392 867. RY (12) H 15 0.00000 6.32713 868. RY (13) H 15 0.00000 6.96000 869. RY (14) H 15 0.00000 7.30827 870. RY (15) H 15 0.00000 7.25929 871. RY (16) H 15 0.00000 7.30593 872. RY (17) H 15 0.00000 6.54159 873. RY (18) H 15 0.00000 7.49296 874. RY (19) H 15 0.00000 6.35927 875. RY (20) H 15 0.00000 5.83812 876. RY (21) H 15 0.00000 7.06810 877. RY (22) H 15 0.00000 8.47546 878. RY (23) H 15 0.00000 9.41466 879. RY (24) H 15 0.00000 8.25511 880. RY (25) H 15 0.00000 8.34727 881. RY (26) H 15 0.00000 8.50259 882. RY (27) H 15 0.00000 8.01727 883. RY (28) H 15 0.00000 8.73724 884. RY (29) H 15 0.00000 7.74981 885. RY ( 1) C 16 0.00128 1.17535 886. RY ( 2) C 16 0.00086 2.06402 887. RY ( 3) C 16 0.00069 2.51911 888. RY ( 4) C 16 0.00033 2.58002 889. RY ( 5) C 16 0.00014 2.78047 890. RY ( 6) C 16 0.00008 1.82310 891. RY ( 7) C 16 0.00006 3.76909 892. RY ( 8) C 16 0.00006 2.13160 893. RY ( 9) C 16 0.00003 2.44171 894. RY (10) C 16 0.00003 3.35048 895. RY (11) C 16 0.00002 2.50233 896. RY (12) C 16 0.00002 3.40012 897. RY (13) C 16 0.00001 2.92738 898. RY (14) C 16 0.00001 2.85890 899. RY (15) C 16 0.00001 3.72027 900. RY (16) C 16 0.00001 3.02902 901. RY (17) C 16 0.00000 3.43382 902. RY (18) C 16 0.00000 6.54914 903. RY (19) C 16 0.00000 8.77519 904. RY (20) C 16 0.00000 7.06109 905. RY (21) C 16 0.00000 6.13898 906. RY (22) C 16 0.00000 6.30620 907. RY (23) C 16 0.00000 6.36241 908. RY (24) C 16 0.00000 6.77402 909. RY (25) C 16 0.00000 6.04658 910. RY (26) C 16 0.00000 7.14180 911. RY (27) C 16 0.00000 5.93052 912. RY (28) C 16 0.00000 6.15035 913. RY (29) C 16 0.00000 5.74522 914. RY (30) C 16 0.00000 5.52768 915. RY (31) C 16 0.00000 4.51130 916. RY (32) C 16 0.00000 5.74576 917. RY (33) C 16 0.00000 4.68573 918. RY (34) C 16 0.00000 4.51425 919. RY (35) C 16 0.00000 4.24633 920. RY (36) C 16 0.00000 5.33590 921. RY (37) C 16 0.00000 4.86923 922. RY (38) C 16 0.00000 6.92572 923. RY (39) C 16 0.00000 58.28692 924. RY (40) C 16 0.00000 21.81365 925. RY (41) C 16 0.00000 18.22050 926. RY (42) C 16 0.00000 22.58580 927. RY (43) C 16 0.00000 32.50392 928. RY (44) C 16 0.00000 8.09300 929. RY (45) C 16 0.00000 6.98530 930. RY (46) C 16 0.00000 9.64325 931. RY (47) C 16 0.00000 7.87697 932. RY (48) C 16 0.00000 7.03948 933. RY (49) C 16 0.00000 6.60858 934. RY (50) C 16 0.00000 7.00245 935. RY (51) C 16 0.00000 7.68825 936. RY (52) C 16 0.00000 6.88582 937. RY ( 1) H 17 0.00064 1.09530 938. RY ( 2) H 17 0.00023 3.34863 939. RY ( 3) H 17 0.00014 3.70121 940. RY ( 4) H 17 0.00006 1.91607 941. RY ( 5) H 17 0.00005 2.60627 942. RY ( 6) H 17 0.00002 5.61422 943. RY ( 7) H 17 0.00002 4.24035 944. RY ( 8) H 17 0.00001 4.10399 945. RY ( 9) H 17 0.00001 5.57060 946. RY (10) H 17 0.00000 3.97526 947. RY (11) H 17 0.00000 6.68058 948. RY (12) H 17 0.00000 7.20799 949. RY (13) H 17 0.00000 7.76506 950. RY (14) H 17 0.00000 7.36136 951. RY (15) H 17 0.00000 7.35559 952. RY (16) H 17 0.00000 7.17447 953. RY (17) H 17 0.00000 6.19313 954. RY (18) H 17 0.00000 9.66369 955. RY (19) H 17 0.00000 5.41790 956. RY (20) H 17 0.00000 6.16645 957. RY (21) H 17 0.00000 5.62512 958. RY (22) H 17 0.00000 7.27190 959. RY (23) H 17 0.00000 8.83864 960. RY (24) H 17 0.00000 8.54488 961. RY (25) H 17 0.00000 8.93847 962. RY (26) H 17 0.00000 7.91006 963. RY (27) H 17 0.00000 8.66452 964. RY (28) H 17 0.00000 7.45283 965. RY (29) H 17 0.00000 7.75383 966. RY ( 1) H 18 0.00060 1.48229 967. RY ( 2) H 18 0.00031 2.83797 968. RY ( 3) H 18 0.00018 3.32925 969. RY ( 4) H 18 0.00006 2.68146 970. RY ( 5) H 18 0.00005 1.95397 971. RY ( 6) H 18 0.00003 3.49051 972. RY ( 7) H 18 0.00001 4.38303 973. RY ( 8) H 18 0.00001 5.87368 974. RY ( 9) H 18 0.00000 4.90386 975. RY (10) H 18 0.00000 4.13407 976. RY (11) H 18 0.00000 7.81288 977. RY (12) H 18 0.00000 7.72667 978. RY (13) H 18 0.00000 7.51684 979. RY (14) H 18 0.00000 7.64458 980. RY (15) H 18 0.00000 7.27546 981. RY (16) H 18 0.00000 5.97499 982. RY (17) H 18 0.00000 7.78451 983. RY (18) H 18 0.00000 5.42457 984. RY (19) H 18 0.00000 9.58606 985. RY (20) H 18 0.00000 5.57746 986. RY (21) H 18 0.00000 6.00143 987. RY (22) H 18 0.00000 6.59555 988. RY (23) H 18 0.00000 8.18186 989. RY (24) H 18 0.00000 8.68659 990. RY (25) H 18 0.00000 7.44869 991. RY (26) H 18 0.00000 7.95702 992. RY (27) H 18 0.00000 8.60320 993. RY (28) H 18 0.00000 8.07115 994. RY (29) H 18 0.00000 8.42917 995. RY ( 1) H 19 0.00048 1.02170 996. RY ( 2) H 19 0.00015 4.81541 997. RY ( 3) H 19 0.00012 4.35645 998. RY ( 4) H 19 0.00005 1.46472 999. RY ( 5) H 19 0.00003 2.94087 1000. RY ( 6) H 19 0.00001 2.24065 1001. RY ( 7) H 19 0.00001 3.90360 1002. RY ( 8) H 19 0.00000 6.52013 1003. RY ( 9) H 19 0.00000 7.29857 1004. RY (10) H 19 0.00000 7.97902 1005. RY (11) H 19 0.00000 6.01462 1006. RY (12) H 19 0.00000 7.40737 1007. RY (13) H 19 0.00000 5.52220 1008. RY (14) H 19 0.00000 7.20670 1009. RY (15) H 19 0.00000 6.55404 1010. RY (16) H 19 0.00000 7.57092 1011. RY (17) H 19 0.00000 7.18917 1012. RY (18) H 19 0.00000 5.96032 1013. RY (19) H 19 0.00000 6.98798 1014. RY (20) H 19 0.00000 7.23708 1015. RY (21) H 19 0.00000 4.93176 1016. RY (22) H 19 0.00000 5.10589 1017. RY (23) H 19 0.00000 5.77084 1018. RY (24) H 19 0.00000 8.46079 1019. RY (25) H 19 0.00000 9.86575 1020. RY (26) H 19 0.00000 8.11688 1021. RY (27) H 19 0.00000 8.83551 1022. RY (28) H 19 0.00000 8.33271 1023. RY (29) H 19 0.00000 7.42050 1024. RY ( 1) C 20 0.00109 1.60461 1025. RY ( 2) C 20 0.00082 1.48942 1026. RY ( 3) C 20 0.00062 1.39445 1027. RY ( 4) C 20 0.00040 2.16539 1028. RY ( 5) C 20 0.00014 2.82193 1029. RY ( 6) C 20 0.00011 1.76103 1030. RY ( 7) C 20 0.00007 2.76305 1031. RY ( 8) C 20 0.00007 2.38947 1032. RY ( 9) C 20 0.00005 3.62552 1033. RY (10) C 20 0.00003 3.25769 1034. RY (11) C 20 0.00002 2.85709 1035. RY (12) C 20 0.00001 2.60818 1036. RY (13) C 20 0.00001 2.28311 1037. RY (14) C 20 0.00001 3.73708 1038. RY (15) C 20 0.00001 3.82580 1039. RY (16) C 20 0.00000 4.17752 1040. RY (17) C 20 0.00000 3.86348 1041. RY (18) C 20 0.00000 7.28682 1042. RY (19) C 20 0.00000 6.37022 1043. RY (20) C 20 0.00000 6.95028 1044. RY (21) C 20 0.00000 5.80886 1045. RY (22) C 20 0.00000 5.91633 1046. RY (23) C 20 0.00000 6.21378 1047. RY (24) C 20 0.00000 4.85120 1048. RY (25) C 20 0.00000 6.62170 1049. RY (26) C 20 0.00000 8.20999 1050. RY (27) C 20 0.00000 8.09016 1051. RY (28) C 20 0.00000 5.46024 1052. RY (29) C 20 0.00000 6.00433 1053. RY (30) C 20 0.00000 5.55820 1054. RY (31) C 20 0.00000 6.79632 1055. RY (32) C 20 0.00000 4.78888 1056. RY (33) C 20 0.00000 5.64985 1057. RY (34) C 20 0.00000 5.52582 1058. RY (35) C 20 0.00000 5.63613 1059. RY (36) C 20 0.00000 4.75268 1060. RY (37) C 20 0.00000 4.21911 1061. RY (38) C 20 0.00000 4.87618 1062. RY (39) C 20 0.00000 92.25779 1063. RY (40) C 20 0.00000 10.18353 1064. RY (41) C 20 0.00000 19.89317 1065. RY (42) C 20 0.00000 6.58412 1066. RY (43) C 20 0.00000 8.77886 1067. RY (44) C 20 0.00000 7.65385 1068. RY (45) C 20 0.00000 12.99627 1069. RY (46) C 20 0.00000 20.78488 1070. RY (47) C 20 0.00000 7.54170 1071. RY (48) C 20 0.00000 7.44346 1072. RY (49) C 20 0.00000 7.15842 1073. RY (50) C 20 0.00000 7.35050 1074. RY (51) C 20 0.00000 7.15210 1075. RY (52) C 20 0.00000 6.76601 1076. RY ( 1) H 21 0.00051 1.03114 1077. RY ( 2) H 21 0.00022 3.33793 1078. RY ( 3) H 21 0.00014 2.93111 1079. RY ( 4) H 21 0.00009 2.86746 1080. RY ( 5) H 21 0.00007 2.44951 1081. RY ( 6) H 21 0.00002 4.43519 1082. RY ( 7) H 21 0.00002 5.52997 1083. RY ( 8) H 21 0.00001 3.80248 1084. RY ( 9) H 21 0.00001 5.60227 1085. RY (10) H 21 0.00000 4.18941 1086. RY (11) H 21 0.00000 7.62609 1087. RY (12) H 21 0.00000 7.48249 1088. RY (13) H 21 0.00000 7.23622 1089. RY (14) H 21 0.00000 6.77905 1090. RY (15) H 21 0.00000 7.20182 1091. RY (16) H 21 0.00000 6.25790 1092. RY (17) H 21 0.00000 6.86149 1093. RY (18) H 21 0.00000 7.26852 1094. RY (19) H 21 0.00000 9.43125 1095. RY (20) H 21 0.00000 5.78191 1096. RY (21) H 21 0.00000 5.05983 1097. RY (22) H 21 0.00000 6.76827 1098. RY (23) H 21 0.00000 8.58644 1099. RY (24) H 21 0.00000 9.48614 1100. RY (25) H 21 0.00000 8.44049 1101. RY (26) H 21 0.00000 8.72083 1102. RY (27) H 21 0.00000 7.50819 1103. RY (28) H 21 0.00000 8.17896 1104. RY (29) H 21 0.00000 7.43564 1105. RY ( 1) H 22 0.00110 0.93477 1106. RY ( 2) H 22 0.00027 2.73098 1107. RY ( 3) H 22 0.00022 2.09038 1108. RY ( 4) H 22 0.00011 3.22850 1109. RY ( 5) H 22 0.00005 3.41843 1110. RY ( 6) H 22 0.00004 4.77034 1111. RY ( 7) H 22 0.00002 4.55299 1112. RY ( 8) H 22 0.00001 4.18050 1113. RY ( 9) H 22 0.00001 5.95162 1114. RY (10) H 22 0.00000 4.79952 1115. RY (11) H 22 0.00000 4.98460 1116. RY (12) H 22 0.00000 7.12552 1117. RY (13) H 22 0.00000 7.11224 1118. RY (14) H 22 0.00000 7.45772 1119. RY (15) H 22 0.00000 7.72968 1120. RY (16) H 22 0.00000 7.33681 1121. RY (17) H 22 0.00000 7.32939 1122. RY (18) H 22 0.00000 11.06823 1123. RY (19) H 22 0.00000 4.19176 1124. RY (20) H 22 0.00000 5.78503 1125. RY (21) H 22 0.00000 5.36188 1126. RY (22) H 22 0.00000 8.96367 1127. RY (23) H 22 0.00000 8.78899 1128. RY (24) H 22 0.00000 8.31042 1129. RY (25) H 22 0.00000 7.96590 1130. RY (26) H 22 0.00000 7.97978 1131. RY (27) H 22 0.00000 7.68560 1132. RY (28) H 22 0.00000 8.74013 1133. RY (29) H 22 0.00000 7.68714 1134. RY ( 1) H 23 0.00052 0.99212 1135. RY ( 2) H 23 0.00015 4.64095 1136. RY ( 3) H 23 0.00012 4.07801 1137. RY ( 4) H 23 0.00005 1.52220 1138. RY ( 5) H 23 0.00004 2.42957 1139. RY ( 6) H 23 0.00001 2.14309 1140. RY ( 7) H 23 0.00001 3.66327 1141. RY ( 8) H 23 0.00000 6.71331 1142. RY ( 9) H 23 0.00000 7.45703 1143. RY (10) H 23 0.00000 7.50134 1144. RY (11) H 23 0.00000 6.56917 1145. RY (12) H 23 0.00000 6.55075 1146. RY (13) H 23 0.00000 6.22652 1147. RY (14) H 23 0.00000 7.17425 1148. RY (15) H 23 0.00000 7.81137 1149. RY (16) H 23 0.00000 6.78835 1150. RY (17) H 23 0.00000 7.18262 1151. RY (18) H 23 0.00000 6.26755 1152. RY (19) H 23 0.00000 7.92023 1153. RY (20) H 23 0.00000 6.26267 1154. RY (21) H 23 0.00000 5.35258 1155. RY (22) H 23 0.00000 5.05126 1156. RY (23) H 23 0.00000 5.82537 1157. RY (24) H 23 0.00000 8.58658 1158. RY (25) H 23 0.00000 9.40527 1159. RY (26) H 23 0.00000 8.19154 1160. RY (27) H 23 0.00000 7.82577 1161. RY (28) H 23 0.00000 8.44120 1162. RY (29) H 23 0.00000 8.66444 1163. RY ( 1) C 24 0.00202 2.09533 1164. RY ( 2) C 24 0.00138 1.98659 1165. RY ( 3) C 24 0.00105 2.46781 1166. RY ( 4) C 24 0.00060 2.08269 1167. RY ( 5) C 24 0.00034 3.09115 1168. RY ( 6) C 24 0.00032 3.38857 1169. RY ( 7) C 24 0.00017 2.90858 1170. RY ( 8) C 24 0.00009 3.06733 1171. RY ( 9) C 24 0.00008 2.95213 1172. RY (10) C 24 0.00006 4.09900 1173. RY (11) C 24 0.00004 3.26522 1174. RY (12) C 24 0.00003 3.55282 1175. RY (13) C 24 0.00002 3.22899 1176. RY (14) C 24 0.00002 3.56762 1177. RY (15) C 24 0.00002 3.68719 1178. RY (16) C 24 0.00001 3.21355 1179. RY (17) C 24 0.00001 4.00524 1180. RY (18) C 24 0.00001 4.41641 1181. RY (19) C 24 0.00001 3.97828 1182. RY (20) C 24 0.00001 4.45175 1183. RY (21) C 24 0.00000 3.15892 1184. RY (22) C 24 0.00000 7.41049 1185. RY (23) C 24 0.00000 7.14670 1186. RY (24) C 24 0.00000 6.65332 1187. RY (25) C 24 0.00000 6.63938 1188. RY (26) C 24 0.00000 5.77768 1189. RY (27) C 24 0.00000 7.21906 1190. RY (28) C 24 0.00000 5.89749 1191. RY (29) C 24 0.00000 6.46274 1192. RY (30) C 24 0.00000 6.15281 1193. RY (31) C 24 0.00000 6.51211 1194. RY (32) C 24 0.00000 5.79928 1195. RY (33) C 24 0.00000 6.31170 1196. RY (34) C 24 0.00000 6.47134 1197. RY (35) C 24 0.00000 5.14903 1198. RY (36) C 24 0.00000 4.57312 1199. RY (37) C 24 0.00000 111.00200 1200. RY (38) C 24 0.00000 7.77005 1201. RY (39) C 24 0.00000 15.21846 1202. RY (40) C 24 0.00000 9.90251 1203. RY (41) C 24 0.00000 8.47507 1204. RY (42) C 24 0.00000 8.76004 1205. RY (43) C 24 0.00000 9.16865 1206. RY (44) C 24 0.00000 7.20960 1207. RY (45) C 24 0.00000 7.54337 1208. RY (46) C 24 0.00000 7.29269 1209. RY (47) C 24 0.00000 6.04578 1210. RY (48) C 24 0.00000 7.75338 1211. RY (49) C 24 0.00000 8.48566 1212. RY (50) C 24 0.00000 6.88792 1213. RY (51) C 24 0.00000 7.17093 1214. RY (52) C 24 0.00000 8.74126 1215. RY ( 1) H 25 0.00088 1.61625 1216. RY ( 2) H 25 0.00026 2.99094 1217. RY ( 3) H 25 0.00020 3.54267 1218. RY ( 4) H 25 0.00007 1.53452 1219. RY ( 5) H 25 0.00005 3.09947 1220. RY ( 6) H 25 0.00003 4.91668 1221. RY ( 7) H 25 0.00002 6.13869 1222. RY ( 8) H 25 0.00002 4.87645 1223. RY ( 9) H 25 0.00001 5.35856 1224. RY (10) H 25 0.00001 4.86160 1225. RY (11) H 25 0.00001 4.18685 1226. RY (12) H 25 0.00000 5.29845 1227. RY (13) H 25 0.00000 5.65706 1228. RY (14) H 25 0.00000 7.25564 1229. RY (15) H 25 0.00000 7.90818 1230. RY (16) H 25 0.00000 8.12850 1231. RY (17) H 25 0.00000 7.94427 1232. RY (18) H 25 0.00000 7.78465 1233. RY (19) H 25 0.00000 4.31278 1234. RY (20) H 25 0.00000 9.85439 1235. RY (21) H 25 0.00000 8.43916 1236. RY (22) H 25 0.00000 8.18796 1237. RY (23) H 25 0.00000 8.74557 1238. RY (24) H 25 0.00000 8.22754 1239. RY (25) H 25 0.00000 8.28746 1240. RY (26) H 25 0.00000 7.38951 1241. RY (27) H 25 0.00000 8.26622 1242. RY (28) H 25 0.00000 7.72532 1243. RY (29) H 25 0.00000 7.36017 1244. RY ( 1) H 26 0.00050 0.89169 1245. RY ( 2) H 26 0.00016 4.04007 1246. RY ( 3) H 26 0.00013 4.38290 1247. RY ( 4) H 26 0.00007 2.18866 1248. RY ( 5) H 26 0.00004 2.54684 1249. RY ( 6) H 26 0.00002 2.82615 1250. RY ( 7) H 26 0.00001 5.72374 1251. RY ( 8) H 26 0.00001 4.78049 1252. RY ( 9) H 26 0.00001 5.85212 1253. RY (10) H 26 0.00000 4.62101 1254. RY (11) H 26 0.00000 7.65890 1255. RY (12) H 26 0.00000 6.43617 1256. RY (13) H 26 0.00000 7.44940 1257. RY (14) H 26 0.00000 6.19866 1258. RY (15) H 26 0.00000 7.04816 1259. RY (16) H 26 0.00000 6.89773 1260. RY (17) H 26 0.00000 6.06437 1261. RY (18) H 26 0.00000 8.43750 1262. RY (19) H 26 0.00000 6.88780 1263. RY (20) H 26 0.00000 5.85321 1264. RY (21) H 26 0.00000 8.24087 1265. RY (22) H 26 0.00000 5.18213 1266. RY (23) H 26 0.00000 9.08279 1267. RY (24) H 26 0.00000 9.20916 1268. RY (25) H 26 0.00000 8.92676 1269. RY (26) H 26 0.00000 9.06746 1270. RY (27) H 26 0.00000 8.08620 1271. RY (28) H 26 0.00000 7.65699 1272. RY (29) H 26 0.00000 7.15196 1273. RY ( 1) C 27 0.00159 2.58594 1274. RY ( 2) C 27 0.00112 1.68610 1275. RY ( 3) C 27 0.00098 2.22963 1276. RY ( 4) C 27 0.00051 2.16477 1277. RY ( 5) C 27 0.00030 3.09326 1278. RY ( 6) C 27 0.00029 3.30345 1279. RY ( 7) C 27 0.00019 3.13960 1280. RY ( 8) C 27 0.00010 4.39680 1281. RY ( 9) C 27 0.00008 3.43301 1282. RY (10) C 27 0.00005 4.11267 1283. RY (11) C 27 0.00004 3.46916 1284. RY (12) C 27 0.00003 3.69460 1285. RY (13) C 27 0.00002 3.34068 1286. RY (14) C 27 0.00002 2.73736 1287. RY (15) C 27 0.00001 4.05937 1288. RY (16) C 27 0.00001 3.61736 1289. RY (17) C 27 0.00001 4.01910 1290. RY (18) C 27 0.00001 3.82452 1291. RY (19) C 27 0.00000 4.56772 1292. RY (20) C 27 0.00000 3.73780 1293. RY (21) C 27 0.00000 6.56518 1294. RY (22) C 27 0.00000 6.65895 1295. RY (23) C 27 0.00000 6.80839 1296. RY (24) C 27 0.00000 7.70725 1297. RY (25) C 27 0.00000 6.91107 1298. RY (26) C 27 0.00000 6.37126 1299. RY (27) C 27 0.00000 5.18719 1300. RY (28) C 27 0.00000 5.02030 1301. RY (29) C 27 0.00000 6.71764 1302. RY (30) C 27 0.00000 5.45717 1303. RY (31) C 27 0.00000 5.17808 1304. RY (32) C 27 0.00000 6.43798 1305. RY (33) C 27 0.00000 5.48610 1306. RY (34) C 27 0.00000 6.41206 1307. RY (35) C 27 0.00000 6.33278 1308. RY (36) C 27 0.00000 3.97551 1309. RY (37) C 27 0.00000 4.77936 1310. RY (38) C 27 0.00000 112.13442 1311. RY (39) C 27 0.00000 7.09343 1312. RY (40) C 27 0.00000 8.08991 1313. RY (41) C 27 0.00000 12.57428 1314. RY (42) C 27 0.00000 8.30798 1315. RY (43) C 27 0.00000 8.48616 1316. RY (44) C 27 0.00000 7.18937 1317. RY (45) C 27 0.00000 9.82624 1318. RY (46) C 27 0.00000 8.10356 1319. RY (47) C 27 0.00000 7.18417 1320. RY (48) C 27 0.00000 10.13903 1321. RY (49) C 27 0.00000 6.84621 1322. RY (50) C 27 0.00000 8.14311 1323. RY (51) C 27 0.00000 6.05163 1324. RY (52) C 27 0.00000 10.39251 1325. RY ( 1) H 28 0.00039 1.23324 1326. RY ( 2) H 28 0.00019 3.70148 1327. RY ( 3) H 28 0.00014 4.35365 1328. RY ( 4) H 28 0.00013 2.30043 1329. RY ( 5) H 28 0.00004 3.45857 1330. RY ( 6) H 28 0.00002 4.46613 1331. RY ( 7) H 28 0.00002 4.81649 1332. RY ( 8) H 28 0.00001 5.42863 1333. RY ( 9) H 28 0.00001 5.22231 1334. RY (10) H 28 0.00000 6.62123 1335. RY (11) H 28 0.00000 4.06427 1336. RY (12) H 28 0.00000 4.88630 1337. RY (13) H 28 0.00000 7.25378 1338. RY (14) H 28 0.00000 7.27855 1339. RY (15) H 28 0.00000 7.70593 1340. RY (16) H 28 0.00000 8.07019 1341. RY (17) H 28 0.00000 6.73060 1342. RY (18) H 28 0.00000 6.93068 1343. RY (19) H 28 0.00000 6.59817 1344. RY (20) H 28 0.00000 8.48302 1345. RY (21) H 28 0.00000 6.69835 1346. RY (22) H 28 0.00000 8.38329 1347. RY (23) H 28 0.00000 9.09887 1348. RY (24) H 28 0.00000 8.79580 1349. RY (25) H 28 0.00000 9.30630 1350. RY (26) H 28 0.00000 6.91225 1351. RY (27) H 28 0.00000 7.34773 1352. RY (28) H 28 0.00000 7.39688 1353. RY (29) H 28 0.00000 7.67964 1354. RY ( 1) H 29 0.00042 0.86182 1355. RY ( 2) H 29 0.00016 3.25423 1356. RY ( 3) H 29 0.00013 4.30166 1357. RY ( 4) H 29 0.00009 2.43117 1358. RY ( 5) H 29 0.00003 3.13444 1359. RY ( 6) H 29 0.00001 4.88571 1360. RY ( 7) H 29 0.00001 4.94218 1361. RY ( 8) H 29 0.00001 3.65462 1362. RY ( 9) H 29 0.00001 5.86290 1363. RY (10) H 29 0.00000 4.38021 1364. RY (11) H 29 0.00000 5.90863 1365. RY (12) H 29 0.00000 6.82699 1366. RY (13) H 29 0.00000 7.48067 1367. RY (14) H 29 0.00000 6.15550 1368. RY (15) H 29 0.00000 7.10908 1369. RY (16) H 29 0.00000 7.75251 1370. RY (17) H 29 0.00000 7.78234 1371. RY (18) H 29 0.00000 6.14657 1372. RY (19) H 29 0.00000 6.64632 1373. RY (20) H 29 0.00000 4.99511 1374. RY (21) H 29 0.00000 6.90361 1375. RY (22) H 29 0.00000 9.76997 1376. RY (23) H 29 0.00000 9.45330 1377. RY (24) H 29 0.00000 8.54674 1378. RY (25) H 29 0.00000 7.66961 1379. RY (26) H 29 0.00000 8.08687 1380. RY (27) H 29 0.00000 8.62482 1381. RY (28) H 29 0.00000 8.85593 1382. RY (29) H 29 0.00000 7.58192 1383. RY ( 1) C 30 0.00145 1.78679 1384. RY ( 2) C 30 0.00133 2.03635 1385. RY ( 3) C 30 0.00074 2.17595 1386. RY ( 4) C 30 0.00052 2.31949 1387. RY ( 5) C 30 0.00031 2.96095 1388. RY ( 6) C 30 0.00020 3.16866 1389. RY ( 7) C 30 0.00014 2.81050 1390. RY ( 8) C 30 0.00009 2.82088 1391. RY ( 9) C 30 0.00007 2.85314 1392. RY (10) C 30 0.00007 3.52343 1393. RY (11) C 30 0.00004 3.26182 1394. RY (12) C 30 0.00004 3.41599 1395. RY (13) C 30 0.00002 3.32046 1396. RY (14) C 30 0.00002 3.80426 1397. RY (15) C 30 0.00001 3.65446 1398. RY (16) C 30 0.00001 3.92017 1399. RY (17) C 30 0.00001 4.24860 1400. RY (18) C 30 0.00001 4.43436 1401. RY (19) C 30 0.00000 4.31456 1402. RY (20) C 30 0.00001 3.53109 1403. RY (21) C 30 0.00000 7.62340 1404. RY (22) C 30 0.00000 9.86865 1405. RY (23) C 30 0.00000 6.05169 1406. RY (24) C 30 0.00000 6.81030 1407. RY (25) C 30 0.00000 5.68613 1408. RY (26) C 30 0.00000 6.61690 1409. RY (27) C 30 0.00000 6.47987 1410. RY (28) C 30 0.00000 6.58288 1411. RY (29) C 30 0.00000 5.61368 1412. RY (30) C 30 0.00000 6.63514 1413. RY (31) C 30 0.00000 6.42376 1414. RY (32) C 30 0.00000 7.71564 1415. RY (33) C 30 0.00000 5.70812 1416. RY (34) C 30 0.00000 5.83915 1417. RY (35) C 30 0.00000 4.45260 1418. RY (36) C 30 0.00000 3.92935 1419. RY (37) C 30 0.00000 5.77241 1420. RY (38) C 30 0.00000 94.41681 1421. RY (39) C 30 0.00000 31.09284 1422. RY (40) C 30 0.00000 7.23209 1423. RY (41) C 30 0.00000 9.75249 1424. RY (42) C 30 0.00000 7.48269 1425. RY (43) C 30 0.00000 9.70766 1426. RY (44) C 30 0.00000 8.55112 1427. RY (45) C 30 0.00000 9.01832 1428. RY (46) C 30 0.00000 6.76278 1429. RY (47) C 30 0.00000 7.25098 1430. RY (48) C 30 0.00000 8.36951 1431. RY (49) C 30 0.00000 6.99177 1432. RY (50) C 30 0.00000 6.78881 1433. RY (51) C 30 0.00000 6.78343 1434. RY (52) C 30 0.00000 8.40254 1435. RY ( 1) H 31 0.00087 1.29619 1436. RY ( 2) H 31 0.00022 3.16219 1437. RY ( 3) H 31 0.00016 3.78416 1438. RY ( 4) H 31 0.00008 2.09380 1439. RY ( 5) H 31 0.00004 4.43872 1440. RY ( 6) H 31 0.00004 4.46602 1441. RY ( 7) H 31 0.00003 4.60886 1442. RY ( 8) H 31 0.00002 5.55736 1443. RY ( 9) H 31 0.00001 4.84717 1444. RY (10) H 31 0.00001 4.90121 1445. RY (11) H 31 0.00000 7.11465 1446. RY (12) H 31 0.00000 4.29611 1447. RY (13) H 31 0.00000 4.27182 1448. RY (14) H 31 0.00000 6.67849 1449. RY (15) H 31 0.00000 8.07598 1450. RY (16) H 31 0.00000 7.58589 1451. RY (17) H 31 0.00000 6.81363 1452. RY (18) H 31 0.00000 8.75892 1453. RY (19) H 31 0.00000 6.65922 1454. RY (20) H 31 0.00000 7.95588 1455. RY (21) H 31 0.00000 8.20089 1456. RY (22) H 31 0.00000 8.71703 1457. RY (23) H 31 0.00000 9.18911 1458. RY (24) H 31 0.00000 7.61511 1459. RY (25) H 31 0.00000 8.22120 1460. RY (26) H 31 0.00000 7.55273 1461. RY (27) H 31 0.00000 9.14991 1462. RY (28) H 31 0.00000 6.53157 1463. RY (29) H 31 0.00000 8.15087 1464. RY ( 1) H 32 0.00059 0.73577 1465. RY ( 2) H 32 0.00016 4.09721 1466. RY ( 3) H 32 0.00012 4.40992 1467. RY ( 4) H 32 0.00007 2.14439 1468. RY ( 5) H 32 0.00004 2.36747 1469. RY ( 6) H 32 0.00002 2.43616 1470. RY ( 7) H 32 0.00001 6.11482 1471. RY ( 8) H 32 0.00001 5.22064 1472. RY ( 9) H 32 0.00001 5.61184 1473. RY (10) H 32 0.00000 4.76024 1474. RY (11) H 32 0.00000 7.15728 1475. RY (12) H 32 0.00000 6.74354 1476. RY (13) H 32 0.00000 7.26171 1477. RY (14) H 32 0.00000 5.88026 1478. RY (15) H 32 0.00000 7.47961 1479. RY (16) H 32 0.00000 6.92922 1480. RY (17) H 32 0.00000 7.12871 1481. RY (18) H 32 0.00000 6.59460 1482. RY (19) H 32 0.00000 7.10146 1483. RY (20) H 32 0.00000 7.53338 1484. RY (21) H 32 0.00000 6.02643 1485. RY (22) H 32 0.00000 6.33638 1486. RY (23) H 32 0.00000 9.09295 1487. RY (24) H 32 0.00000 9.02687 1488. RY (25) H 32 0.00000 9.41237 1489. RY (26) H 32 0.00000 7.98528 1490. RY (27) H 32 0.00000 9.17740 1491. RY (28) H 32 0.00000 6.57899 1492. RY (29) H 32 0.00000 7.81694 1493. RY ( 1) C 33 0.00150 1.98755 1494. RY ( 2) C 33 0.00126 1.59149 1495. RY ( 3) C 33 0.00058 2.70117 1496. RY ( 4) C 33 0.00044 2.70870 1497. RY ( 5) C 33 0.00027 2.77562 1498. RY ( 6) C 33 0.00025 2.87034 1499. RY ( 7) C 33 0.00018 3.11603 1500. RY ( 8) C 33 0.00008 3.97516 1501. RY ( 9) C 33 0.00008 4.39380 1502. RY (10) C 33 0.00005 3.72202 1503. RY (11) C 33 0.00004 3.78550 1504. RY (12) C 33 0.00003 2.71717 1505. RY (13) C 33 0.00002 3.60952 1506. RY (14) C 33 0.00002 3.13667 1507. RY (15) C 33 0.00002 3.67527 1508. RY (16) C 33 0.00001 4.51667 1509. RY (17) C 33 0.00001 3.82997 1510. RY (18) C 33 0.00001 3.66309 1511. RY (19) C 33 0.00001 3.64153 1512. RY (20) C 33 0.00000 5.02989 1513. RY (21) C 33 0.00000 12.18754 1514. RY (22) C 33 0.00000 6.08450 1515. RY (23) C 33 0.00000 6.21346 1516. RY (24) C 33 0.00000 6.34630 1517. RY (25) C 33 0.00000 6.68014 1518. RY (26) C 33 0.00000 5.95630 1519. RY (27) C 33 0.00000 6.30502 1520. RY (28) C 33 0.00000 5.53594 1521. RY (29) C 33 0.00000 5.19794 1522. RY (30) C 33 0.00000 6.25483 1523. RY (31) C 33 0.00000 6.00965 1524. RY (32) C 33 0.00000 5.90223 1525. RY (33) C 33 0.00000 5.91970 1526. RY (34) C 33 0.00000 4.99764 1527. RY (35) C 33 0.00000 6.12019 1528. RY (36) C 33 0.00000 4.56543 1529. RY (37) C 33 0.00000 6.75994 1530. RY (38) C 33 0.00000 114.66737 1531. RY (39) C 33 0.00000 7.22663 1532. RY (40) C 33 0.00000 7.52746 1533. RY (41) C 33 0.00000 9.25044 1534. RY (42) C 33 0.00000 6.59609 1535. RY (43) C 33 0.00000 10.73777 1536. RY (44) C 33 0.00000 7.98369 1537. RY (45) C 33 0.00000 10.16455 1538. RY (46) C 33 0.00000 8.17882 1539. RY (47) C 33 0.00000 8.21268 1540. RY (48) C 33 0.00000 6.65393 1541. RY (49) C 33 0.00000 8.05120 1542. RY (50) C 33 0.00000 7.13717 1543. RY (51) C 33 0.00000 6.94223 1544. RY (52) C 33 0.00000 6.89495 1545. RY ( 1) H 34 0.00041 1.08116 1546. RY ( 2) H 34 0.00019 3.75421 1547. RY ( 3) H 34 0.00014 4.48330 1548. RY ( 4) H 34 0.00012 2.29887 1549. RY ( 5) H 34 0.00004 3.21300 1550. RY ( 6) H 34 0.00002 4.51127 1551. RY ( 7) H 34 0.00002 4.80781 1552. RY ( 8) H 34 0.00001 5.33364 1553. RY ( 9) H 34 0.00001 5.20711 1554. RY (10) H 34 0.00000 5.17753 1555. RY (11) H 34 0.00000 6.73278 1556. RY (12) H 34 0.00000 3.89366 1557. RY (13) H 34 0.00000 6.80082 1558. RY (14) H 34 0.00000 6.87767 1559. RY (15) H 34 0.00000 7.70483 1560. RY (16) H 34 0.00000 6.74334 1561. RY (17) H 34 0.00000 6.83678 1562. RY (18) H 34 0.00000 7.70952 1563. RY (19) H 34 0.00000 7.23357 1564. RY (20) H 34 0.00000 8.23310 1565. RY (21) H 34 0.00000 6.55197 1566. RY (22) H 34 0.00000 8.48311 1567. RY (23) H 34 0.00000 9.05875 1568. RY (24) H 34 0.00000 8.72231 1569. RY (25) H 34 0.00000 9.17293 1570. RY (26) H 34 0.00000 7.71550 1571. RY (27) H 34 0.00000 6.91473 1572. RY (28) H 34 0.00000 7.58713 1573. RY (29) H 34 0.00000 7.93970 1574. RY ( 1) H 35 0.00038 0.85476 1575. RY ( 2) H 35 0.00015 3.37799 1576. RY ( 3) H 35 0.00013 4.36035 1577. RY ( 4) H 35 0.00009 2.46921 1578. RY ( 5) H 35 0.00003 3.47088 1579. RY ( 6) H 35 0.00001 4.69950 1580. RY ( 7) H 35 0.00001 4.19867 1581. RY ( 8) H 35 0.00001 3.74932 1582. RY ( 9) H 35 0.00001 5.78291 1583. RY (10) H 35 0.00000 6.20983 1584. RY (11) H 35 0.00000 5.24243 1585. RY (12) H 35 0.00000 6.12197 1586. RY (13) H 35 0.00000 7.31878 1587. RY (14) H 35 0.00000 6.97164 1588. RY (15) H 35 0.00000 7.78848 1589. RY (16) H 35 0.00000 7.41949 1590. RY (17) H 35 0.00000 7.54196 1591. RY (18) H 35 0.00000 5.69421 1592. RY (19) H 35 0.00000 6.57597 1593. RY (20) H 35 0.00000 5.34255 1594. RY (21) H 35 0.00000 5.60692 1595. RY (22) H 35 0.00000 9.97332 1596. RY (23) H 35 0.00000 9.45965 1597. RY (24) H 35 0.00000 8.74363 1598. RY (25) H 35 0.00000 8.06721 1599. RY (26) H 35 0.00000 8.17324 1600. RY (27) H 35 0.00000 8.36606 1601. RY (28) H 35 0.00000 8.65480 1602. RY (29) H 35 0.00000 7.45470 1603. RY ( 1) C 36 0.00113 1.37272 1604. RY ( 2) C 36 0.00089 1.97908 1605. RY ( 3) C 36 0.00075 2.44825 1606. RY ( 4) C 36 0.00032 2.69149 1607. RY ( 5) C 36 0.00012 2.52506 1608. RY ( 6) C 36 0.00008 1.91281 1609. RY ( 7) C 36 0.00007 2.56831 1610. RY ( 8) C 36 0.00005 3.26936 1611. RY ( 9) C 36 0.00004 2.56184 1612. RY (10) C 36 0.00003 2.95845 1613. RY (11) C 36 0.00002 2.84227 1614. RY (12) C 36 0.00002 3.04236 1615. RY (13) C 36 0.00001 3.34688 1616. RY (14) C 36 0.00001 3.06338 1617. RY (15) C 36 0.00001 3.18313 1618. RY (16) C 36 0.00001 3.36011 1619. RY (17) C 36 0.00000 4.40256 1620. RY (18) C 36 0.00000 4.33534 1621. RY (19) C 36 0.00000 6.53902 1622. RY (20) C 36 0.00000 6.11074 1623. RY (21) C 36 0.00000 6.45248 1624. RY (22) C 36 0.00000 8.39765 1625. RY (23) C 36 0.00000 5.80856 1626. RY (24) C 36 0.00000 7.41247 1627. RY (25) C 36 0.00000 6.16679 1628. RY (26) C 36 0.00000 6.11520 1629. RY (27) C 36 0.00000 7.20332 1630. RY (28) C 36 0.00000 6.99514 1631. RY (29) C 36 0.00000 5.96802 1632. RY (30) C 36 0.00000 5.76316 1633. RY (31) C 36 0.00000 5.10013 1634. RY (32) C 36 0.00000 5.79191 1635. RY (33) C 36 0.00000 4.25344 1636. RY (34) C 36 0.00000 4.82383 1637. RY (35) C 36 0.00000 6.15775 1638. RY (36) C 36 0.00000 3.77460 1639. RY (37) C 36 0.00000 4.54358 1640. RY (38) C 36 0.00000 6.39836 1641. RY (39) C 36 0.00000 76.87840 1642. RY (40) C 36 0.00000 28.39068 1643. RY (41) C 36 0.00000 7.49968 1644. RY (42) C 36 0.00000 23.36086 1645. RY (43) C 36 0.00000 7.64491 1646. RY (44) C 36 0.00000 15.75303 1647. RY (45) C 36 0.00000 8.47145 1648. RY (46) C 36 0.00000 6.75206 1649. RY (47) C 36 0.00000 7.53192 1650. RY (48) C 36 0.00000 10.48016 1651. RY (49) C 36 0.00000 6.79984 1652. RY (50) C 36 0.00000 6.83533 1653. RY (51) C 36 0.00000 7.91724 1654. RY (52) C 36 0.00000 6.91932 1655. RY ( 1) H 37 0.00048 1.06861 1656. RY ( 2) H 37 0.00015 4.77638 1657. RY ( 3) H 37 0.00012 4.35020 1658. RY ( 4) H 37 0.00005 1.51602 1659. RY ( 5) H 37 0.00003 2.89431 1660. RY ( 6) H 37 0.00001 2.39875 1661. RY ( 7) H 37 0.00001 3.65778 1662. RY ( 8) H 37 0.00000 6.41740 1663. RY ( 9) H 37 0.00000 7.69997 1664. RY (10) H 37 0.00000 7.06100 1665. RY (11) H 37 0.00000 6.34232 1666. RY (12) H 37 0.00000 6.60673 1667. RY (13) H 37 0.00000 6.60137 1668. RY (14) H 37 0.00000 6.90846 1669. RY (15) H 37 0.00000 7.22396 1670. RY (16) H 37 0.00000 6.73906 1671. RY (17) H 37 0.00000 6.75099 1672. RY (18) H 37 0.00000 6.90975 1673. RY (19) H 37 0.00000 7.96220 1674. RY (20) H 37 0.00000 6.98276 1675. RY (21) H 37 0.00000 4.37158 1676. RY (22) H 37 0.00000 4.88380 1677. RY (23) H 37 0.00000 5.58497 1678. RY (24) H 37 0.00000 9.57415 1679. RY (25) H 37 0.00000 8.84294 1680. RY (26) H 37 0.00000 8.65736 1681. RY (27) H 37 0.00000 7.93124 1682. RY (28) H 37 0.00000 7.67949 1683. RY (29) H 37 0.00000 8.69246 1684. RY ( 1) H 38 0.00039 1.32255 1685. RY ( 2) H 38 0.00024 3.36645 1686. RY ( 3) H 38 0.00015 3.71159 1687. RY ( 4) H 38 0.00007 1.48885 1688. RY ( 5) H 38 0.00006 2.82682 1689. RY ( 6) H 38 0.00002 3.80850 1690. RY ( 7) H 38 0.00001 4.93987 1691. RY ( 8) H 38 0.00001 5.42127 1692. RY ( 9) H 38 0.00001 4.79891 1693. RY (10) H 38 0.00000 7.54126 1694. RY (11) H 38 0.00000 7.25907 1695. RY (12) H 38 0.00000 7.96494 1696. RY (13) H 38 0.00000 6.85471 1697. RY (14) H 38 0.00000 7.55468 1698. RY (15) H 38 0.00000 5.98282 1699. RY (16) H 38 0.00000 7.23891 1700. RY (17) H 38 0.00000 7.37977 1701. RY (18) H 38 0.00000 6.36203 1702. RY (19) H 38 0.00000 9.07262 1703. RY (20) H 38 0.00000 5.79852 1704. RY (21) H 38 0.00000 6.34876 1705. RY (22) H 38 0.00000 5.34798 1706. RY (23) H 38 0.00000 5.19922 1707. RY (24) H 38 0.00000 8.52027 1708. RY (25) H 38 0.00000 8.70422 1709. RY (26) H 38 0.00000 8.81317 1710. RY (27) H 38 0.00000 7.60224 1711. RY (28) H 38 0.00000 9.08721 1712. RY (29) H 38 0.00000 7.46239 1713. RY ( 1) H 39 0.00107 1.14324 1714. RY ( 2) H 39 0.00024 3.13480 1715. RY ( 3) H 39 0.00017 3.25576 1716. RY ( 4) H 39 0.00006 2.81564 1717. RY ( 5) H 39 0.00004 3.78023 1718. RY ( 6) H 39 0.00003 3.98681 1719. RY ( 7) H 39 0.00002 4.42422 1720. RY ( 8) H 39 0.00001 4.78399 1721. RY ( 9) H 39 0.00001 5.11190 1722. RY (10) H 39 0.00000 3.97636 1723. RY (11) H 39 0.00000 5.28190 1724. RY (12) H 39 0.00000 6.62775 1725. RY (13) H 39 0.00000 7.10566 1726. RY (14) H 39 0.00000 7.42283 1727. RY (15) H 39 0.00000 7.35206 1728. RY (16) H 39 0.00000 7.13443 1729. RY (17) H 39 0.00000 6.73530 1730. RY (18) H 39 0.00000 10.14512 1731. RY (19) H 39 0.00000 5.61958 1732. RY (20) H 39 0.00000 4.85393 1733. RY (21) H 39 0.00000 7.21579 1734. RY (22) H 39 0.00000 8.69627 1735. RY (23) H 39 0.00000 7.99968 1736. RY (24) H 39 0.00000 7.81246 1737. RY (25) H 39 0.00000 9.19684 1738. RY (26) H 39 0.00000 8.18728 1739. RY (27) H 39 0.00000 8.75751 1740. RY (28) H 39 0.00000 7.66570 1741. RY (29) H 39 0.00000 7.77071 ------------------------------- Total Lewis 47.38336 ( 99.1922%) Valence non-Lewis 0.29002 ( 0.6071%) Rydberg non-Lewis 0.09586 ( 0.2007%) ------------------------------- Total unit 3 47.76925 (100.0000%) Charge unit 3 0.23075 $CHOOSE ALPHA LONE 1 1 2 3 3 3 4 2 5 2 6 1 7 1 8 1 9 1 40 2 END BOND T 1 8 S 2 4 S 3 5 S 4 40 S 5 40 S 6 10 S 6 27 S 6 36 S 7 16 S 7 24 S 7 33 S 9 13 S 9 20 S 9 30 S 10 11 S 10 12 S 10 13 S 13 14 S 13 15 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 S 27 28 S 27 29 S 30 31 S 30 32 S 30 33 S 33 34 S 33 35 S 36 37 S 36 38 S 36 39 END END BETA LONE 1 1 2 3 3 3 4 2 5 2 6 1 7 1 8 1 9 1 40 2 END BOND T 1 8 S 2 4 S 3 5 S 4 40 S 5 40 S 6 10 S 6 27 S 6 36 S 7 16 S 7 24 S 7 33 S 9 13 S 9 20 S 9 30 S 10 11 S 10 12 S 10 13 S 13 14 S 13 15 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 S 27 28 S 27 29 S 30 31 S 30 32 S 30 33 S 33 34 S 33 35 S 36 37 S 36 38 S 36 39 END END $END Checkpoint NBOs sorted by occupancy: Alpha orbitals: Sort Occ Energy Orig Label ----------------------------------------------------------- 1. 1.00000 -87.29107 5. CR ( 1) S 2 2. 1.00000 -9.20095 6. CR ( 2) S 2 3. 1.00000 -87.32876 10. CR ( 1) S 3 4. 1.00000 -5.83816 7. CR ( 3) S 2 5. 1.00000 -5.83012 8. CR ( 4) S 2 6. 1.00000 -5.82923 9. CR ( 5) S 2 7. 1.00000 -9.16259 11. CR ( 2) S 3 8. 1.00000 -87.82132 15. CR ( 1) S 4 9. 1.00000 -87.82171 20. CR ( 1) S 5 10. 1.00000 -88.00865 38. CR ( 1) S 40 11. 1.00000 -5.83795 12. CR ( 3) S 3 12. 1.00000 -5.82971 13. CR ( 4) S 3 13. 1.00000 -5.82874 14. CR ( 5) S 3 14. 1.00000 -8.73954 16. CR ( 2) S 4 15. 1.00000 -8.73804 21. CR ( 2) S 5 16. 1.00000 -8.57389 39. CR ( 2) S 40 17. 1.00000 -5.86921 17. CR ( 3) S 4 18. 1.00000 -5.86584 18. CR ( 4) S 4 19. 1.00000 -5.86309 19. CR ( 5) S 4 20. 1.00000 -5.86872 22. CR ( 3) S 5 21. 1.00000 -5.86538 23. CR ( 4) S 5 22. 1.00000 -5.86243 24. CR ( 5) S 5 23. 1.00000 -5.87161 40. CR ( 3) S 40 24. 1.00000 -5.88233 41. CR ( 4) S 40 25. 1.00000 -19.08682 27. CR ( 1) O 8 26. 1.00000 -5.87575 42. CR ( 5) S 40 27. 0.99999 -14.38906 25. CR ( 1) N 6 28. 0.99999 -14.38880 26. CR ( 1) N 7 29. 0.99999 -14.37534 28. CR ( 1) N 9 30. 0.99999 -10.25158 29. CR ( 1) C 10 31. 0.99999 -10.25466 30. CR ( 1) C 13 32. 0.99999 -10.23139 31. CR ( 1) C 16 33. 0.99999 -10.22212 32. CR ( 1) C 20 34. 0.99999 -10.25459 33. CR ( 1) C 24 35. 0.99999 -10.25852 34. CR ( 1) C 27 36. 0.99999 -10.24803 35. CR ( 1) C 30 37. 0.99999 -10.25756 36. CR ( 1) C 33 38. 0.99999 -10.23157 37. CR ( 1) C 36 39. 0.99996 -2.58139 1. CR ( 1)Mo 1 40. 0.99988 -1.55749 2. CR ( 2)Mo 1 41. 0.99985 -1.55707 3. CR ( 3)Mo 1 42. 0.99914 -1.59065 4. CR ( 4)Mo 1 43. 0.99676 -0.33008 60. BD ( 1)Mo 1- O 8 44. 0.99666 -0.49737 58. LP ( 1) S 40 45. 0.99622 -0.37364 61. BD ( 2)Mo 1- O 8 46. 0.99578 -0.47529 86. BD ( 1) C 20- H 23 47. 0.99545 -0.48422 83. BD ( 1) C 16- H 19 48. 0.99537 -0.48415 97. BD ( 1) C 36- H 37 49. 0.99537 -0.48687 50. LP ( 1) S 4 50. 0.99528 -0.48606 52. LP ( 1) S 5 51. 0.99523 -0.52642 62. BD ( 3)Mo 1- O 8 52. 0.99443 -0.46930 84. BD ( 1) C 20- H 21 53. 0.99387 -0.56764 89. BD ( 1) C 24- C 27 54. 0.99384 -0.47743 98. BD ( 1) C 36- H 38 55. 0.99379 -0.47870 81. BD ( 1) C 16- H 17 56. 0.99375 -0.47489 82. BD ( 1) C 16- H 18 57. 0.99366 -0.56151 94. BD ( 1) C 30- C 33 58. 0.99366 -0.47654 99. BD ( 1) C 36- H 39 59. 0.99355 -0.56102 78. BD ( 1) C 10- C 13 60. 0.99344 -0.49049 65. BD ( 1) S 4- S 40 61. 0.99339 -0.49103 66. BD ( 1) S 5- S 40 62. 0.99337 -0.45938 64. BD ( 1) S 3- S 5 63. 0.99327 -0.46550 85. BD ( 1) C 20- H 22 64. 0.99306 -0.46053 63. BD ( 1) S 2- S 4 65. 0.99114 -0.62854 68. BD ( 1) N 6- C 27 66. 0.99094 -0.50047 79. BD ( 1) C 13- H 14 67. 0.99081 -0.50252 95. BD ( 1) C 33- H 34 68. 0.99074 -0.63266 72. BD ( 1) N 7- C 33 69. 0.99049 -0.50440 90. BD ( 1) C 27- H 28 70. 0.99044 -0.62793 73. BD ( 1) N 9- C 13 71. 0.99020 -0.63174 70. BD ( 1) N 7- C 16 72. 0.98996 -0.63352 71. BD ( 1) N 7- C 24 73. 0.98989 -0.63118 69. BD ( 1) N 6- C 36 74. 0.98981 -0.63728 67. BD ( 1) N 6- C 10 75. 0.98949 -0.62047 74. BD ( 1) N 9- C 20 76. 0.98934 -0.49116 77. BD ( 1) C 10- H 12 77. 0.98930 -0.48775 93. BD ( 1) C 30- H 32 78. 0.98927 -0.49238 80. BD ( 1) C 13- H 15 79. 0.98920 -0.63053 75. BD ( 1) N 9- C 30 80. 0.98896 -0.49526 96. BD ( 1) C 33- H 35 81. 0.98850 -0.48481 87. BD ( 1) C 24- H 25 82. 0.98843 -0.49366 88. BD ( 1) C 24- H 26 83. 0.98840 -0.48296 76. BD ( 1) C 10- H 11 84. 0.98828 -0.49663 91. BD ( 1) C 27- H 29 85. 0.98822 -0.47922 92. BD ( 1) C 30- H 31 86. 0.97916 -0.41669 47. LP ( 1) S 3 87. 0.97892 -0.41763 44. LP ( 1) S 2 88. 0.97307 -0.61516 56. LP ( 1) O 8 89. 0.95017 -0.22120 51. LP ( 2) S 4 90. 0.94940 -0.22109 53. LP ( 2) S 5 91. 0.94238 -0.22413 59. LP ( 2) S 40 92. 0.90395 -0.32978 57. LP ( 1) N 9 93. 0.89133 -0.14711 43. LP ( 1)Mo 1 94. 0.88378 -0.34068 54. LP ( 1) N 6 95. 0.88358 -0.33968 55. LP ( 1) N 7 96. 0.87290 -0.19614 48. LP ( 2) S 3 97. 0.87187 -0.19637 45. LP ( 2) S 2 98. 0.76852 -0.26107 49. LP ( 3) S 3 99. 0.76786 -0.26095 46. LP ( 3) S 2 100. 0.38037 -0.12710 100. LV ( 1)Mo 1 101. 0.17509 -0.03572 102. BD*( 1)Mo 1- O 8 102. 0.15659 0.56980 101. LV ( 2)Mo 1 103. 0.15058 0.00198 103. BD*( 2)Mo 1- O 8 104. 0.11715 0.11657 104. BD*( 3)Mo 1- O 8 105. 0.06766 0.07466 106. BD*( 1) S 3- S 5 106. 0.06684 0.07648 105. BD*( 1) S 2- S 4 107. 0.04642 0.07703 107. BD*( 1) S 4- S 40 108. 0.04572 0.07799 108. BD*( 1) S 5- S 40 109. 0.01741 0.23935 110. BD*( 1) N 6- C 27 110. 0.01435 0.24622 114. BD*( 1) N 7- C 33 111. 0.01373 0.25663 115. BD*( 1) N 9- C 13 112. 0.01366 1.42515 142. RY ( 1)Mo 1 113. 0.01346 0.25455 113. BD*( 1) N 7- C 24 114. 0.01246 0.31231 135. BD*( 1) C 30- H 32 115. 0.01184 0.30973 130. BD*( 1) C 24- H 26 116. 0.01172 0.26183 109. BD*( 1) N 6- C 10 117. 0.01167 0.31037 119. BD*( 1) C 10- H 12 118. 0.01146 0.27089 117. BD*( 1) N 9- C 30 119. 0.01036 0.34476 134. BD*( 1) C 30- H 31 120. 0.01005 0.34144 118. BD*( 1) C 10- H 11 121. 0.00951 0.96068 274. RY ( 1) S 3 122. 0.00945 0.33449 128. BD*( 1) C 20- H 23 123. 0.00935 0.92545 213. RY ( 1) S 2 124. 0.00918 0.63918 1742. RY ( 1) S 40 125. 0.00908 0.32533 139. BD*( 1) C 36- H 37 126. 0.00889 0.32591 125. BD*( 1) C 16- H 19 127. 0.00879 0.31432 137. BD*( 1) C 33- H 34 128. 0.00874 0.31541 132. BD*( 1) C 27- H 28 129. 0.00865 0.31685 121. BD*( 1) C 13- H 14 130. 0.00864 0.32134 120. BD*( 1) C 10- C 13 131. 0.00851 0.33829 129. BD*( 1) C 24- H 25 132. 0.00842 0.32328 136. BD*( 1) C 30- C 33 133. 0.00785 0.32229 131. BD*( 1) C 24- C 27 134. 0.00755 0.32135 122. BD*( 1) C 13- H 15 135. 0.00711 0.31627 133. BD*( 1) C 27- H 29 136. 0.00674 0.31987 138. BD*( 1) C 33- H 35 137. 0.00670 0.73241 335. RY ( 1) S 4 138. 0.00666 0.73713 396. RY ( 1) S 5 139. 0.00573 0.36103 141. BD*( 1) C 36- H 39 140. 0.00543 0.36906 127. BD*( 1) C 20- H 22 141. 0.00537 0.67976 1743. RY ( 2) S 40 142. 0.00529 0.27373 116. BD*( 1) N 9- C 20 143. 0.00502 0.26833 112. BD*( 1) N 7- C 16 144. 0.00488 0.26650 111. BD*( 1) N 6- C 36 145. 0.00473 0.83778 143. RY ( 2)Mo 1 146. 0.00450 0.84640 144. RY ( 3)Mo 1 147. 0.00448 0.35195 123. BD*( 1) C 16- H 17 148. 0.00427 0.35927 124. BD*( 1) C 16- H 18 149. 0.00418 0.35984 126. BD*( 1) C 20- H 21 150. 0.00418 1.77722 457. RY ( 1) N 6 151. 0.00396 1.81208 509. RY ( 1) N 7 152. 0.00379 0.35019 140. BD*( 1) C 36- H 38 153. 0.00356 0.59341 336. RY ( 2) S 4 154. 0.00355 0.59154 397. RY ( 2) S 5 155. 0.00342 1.71778 613. RY ( 1) N 9 156. 0.00324 1.32433 145. RY ( 4)Mo 1 157. 0.00296 1.36263 146. RY ( 5)Mo 1 158. 0.00290 2.07283 458. RY ( 2) N 6 159. 0.00275 1.99837 510. RY ( 2) N 7 160. 0.00268 0.71103 337. RY ( 3) S 4 161. 0.00264 0.71036 398. RY ( 3) S 5 162. 0.00255 1.08197 214. RY ( 2) S 2 163. 0.00254 3.20067 147. RY ( 6)Mo 1 164. 0.00249 1.07527 275. RY ( 2) S 3 165. 0.00240 1.00487 561. RY ( 1) O 8 166. 0.00202 2.43377 562. RY ( 2) O 8 167. 0.00202 2.09533 1163. RY ( 1) C 24 168. 0.00195 2.65870 511. RY ( 3) N 7 169. 0.00177 0.71397 1744. RY ( 3) S 40 170. 0.00167 2.38300 614. RY ( 2) N 9 171. 0.00162 0.73643 1745. RY ( 4) S 40 172. 0.00162 1.97138 775. RY ( 1) C 13 173. 0.00160 0.78246 338. RY ( 4) S 4 174. 0.00159 0.77535 399. RY ( 4) S 5 175. 0.00159 2.58594 1273. RY ( 1) C 27 176. 0.00151 2.39121 276. RY ( 3) S 3 177. 0.00150 1.57938 665. RY ( 1) C 10 178. 0.00150 1.98755 1493. RY ( 1) C 33 179. 0.00150 2.80149 459. RY ( 3) N 6 180. 0.00148 2.21181 215. RY ( 3) S 2 181. 0.00145 1.78679 1383. RY ( 1) C 30 182. 0.00143 2.21311 148. RY ( 7)Mo 1 183. 0.00138 1.98659 1164. RY ( 2) C 24 184. 0.00137 3.34941 563. RY ( 3) O 8 185. 0.00135 3.82534 149. RY ( 8)Mo 1 186. 0.00133 2.03635 1384. RY ( 2) C 30 187. 0.00128 1.17535 885. RY ( 1) C 16 188. 0.00126 2.38175 615. RY ( 3) N 9 189. 0.00126 1.65642 776. RY ( 2) C 13 190. 0.00126 1.59149 1494. RY ( 2) C 33 191. 0.00125 2.16514 666. RY ( 2) C 10 192. 0.00117 3.24887 216. RY ( 4) S 2 193. 0.00114 2.89104 277. RY ( 4) S 3 194. 0.00113 1.37272 1603. RY ( 1) C 36 195. 0.00112 1.68610 1274. RY ( 2) C 27 196. 0.00110 0.93477 1105. RY ( 1) H 22 197. 0.00109 1.60461 1024. RY ( 1) C 20 198. 0.00107 1.14324 1713. RY ( 1) H 39 199. 0.00105 2.46781 1165. RY ( 3) C 24 200. 0.00101 3.13452 150. RY ( 9)Mo 1 201. 0.00099 2.02673 151. RY (10)Mo 1 202. 0.00098 2.22963 1275. RY ( 3) C 27 203. 0.00089 1.97908 1604. RY ( 2) C 36 204. 0.00088 1.61625 1215. RY ( 1) H 25 205. 0.00087 1.29619 1435. RY ( 1) H 31 206. 0.00086 1.22956 717. RY ( 1) H 11 207. 0.00086 2.06402 886. RY ( 2) C 16 208. 0.00082 1.48942 1025. RY ( 2) C 20 209. 0.00075 2.44825 1605. RY ( 3) C 36 210. 0.00075 2.39120 667. RY ( 3) C 10 211. 0.00074 2.17595 1385. RY ( 3) C 30 212. 0.00071 0.87179 217. RY ( 5) S 2 213. 0.00069 2.51911 887. RY ( 3) C 16 214. 0.00065 0.83459 278. RY ( 5) S 3 215. 0.00064 1.09530 937. RY ( 1) H 17 216. 0.00064 0.94131 339. RY ( 5) S 4 217. 0.00063 0.93199 400. RY ( 5) S 5 218. 0.00062 1.39445 1026. RY ( 3) C 20 219. 0.00062 3.69855 460. RY ( 4) N 6 220. 0.00060 2.08269 1166. RY ( 4) C 24 221. 0.00060 1.48229 966. RY ( 1) H 18 222. 0.00059 0.73577 1464. RY ( 1) H 32 223. 0.00059 3.74469 512. RY ( 4) N 7 224. 0.00058 2.70117 1495. RY ( 3) C 33 225. 0.00056 2.33124 152. RY (11)Mo 1 226. 0.00054 0.68837 1746. RY ( 5) S 40 227. 0.00053 2.11296 153. RY (12)Mo 1 228. 0.00053 0.79311 746. RY ( 1) H 12 229. 0.00053 2.46353 777. RY ( 3) C 13 230. 0.00053 2.34581 668. RY ( 4) C 10 231. 0.00052 2.31949 1386. RY ( 4) C 30 232. 0.00052 0.99212 1134. RY ( 1) H 23 233. 0.00051 2.16477 1276. RY ( 4) C 27 234. 0.00051 1.03114 1076. RY ( 1) H 21 235. 0.00050 0.89169 1244. RY ( 1) H 26 236. 0.00048 1.06861 1655. RY ( 1) H 37 237. 0.00048 1.02170 995. RY ( 1) H 19 238. 0.00047 1.97727 279. RY ( 6) S 3 239. 0.00046 0.72049 856. RY ( 1) H 15 240. 0.00046 5.89162 154. RY (13)Mo 1 241. 0.00045 2.63940 778. RY ( 4) C 13 242. 0.00044 2.70870 1496. RY ( 4) C 33 243. 0.00043 1.89642 218. RY ( 6) S 2 244. 0.00042 0.86182 1354. RY ( 1) H 29 245. 0.00041 1.08116 1545. RY ( 1) H 34 246. 0.00040 2.16539 1027. RY ( 4) C 20 247. 0.00040 1.01290 827. RY ( 1) H 14 248. 0.00039 1.85523 564. RY ( 4) O 8 249. 0.00039 1.23324 1325. RY ( 1) H 28 250. 0.00039 1.32255 1684. RY ( 1) H 38 251. 0.00038 2.76413 155. RY (14)Mo 1 252. 0.00038 0.85476 1574. RY ( 1) H 35 253. 0.00037 3.59868 461. RY ( 5) N 6 254. 0.00036 2.62554 156. RY (15)Mo 1 255. 0.00036 3.50327 616. RY ( 4) N 9 256. 0.00034 3.09115 1167. RY ( 5) C 24 257. 0.00033 2.58002 888. RY ( 4) C 16 258. 0.00033 3.48745 513. RY ( 5) N 7 259. 0.00032 1.13987 340. RY ( 6) S 4 260. 0.00032 2.69149 1606. RY ( 4) C 36 261. 0.00032 1.11728 401. RY ( 6) S 5 262. 0.00032 3.38857 1168. RY ( 6) C 24 263. 0.00031 3.01039 669. RY ( 5) C 10 264. 0.00031 2.96095 1387. RY ( 5) C 30 265. 0.00031 2.83797 967. RY ( 2) H 18 266. 0.00030 3.09326 1277. RY ( 5) C 27 267. 0.00030 3.66013 617. RY ( 5) N 9 268. 0.00030 3.57540 462. RY ( 6) N 6 269. 0.00029 3.82551 514. RY ( 6) N 7 270. 0.00029 3.30345 1278. RY ( 6) C 27 271. 0.00029 2.79116 779. RY ( 5) C 13 272. 0.00027 2.73098 1106. RY ( 2) H 22 273. 0.00027 2.77562 1497. RY ( 5) C 33 274. 0.00026 2.99094 1216. RY ( 2) H 25 275. 0.00025 2.87034 1498. RY ( 6) C 33 276. 0.00024 1.67719 280. RY ( 7) S 3 277. 0.00024 3.13480 1714. RY ( 2) H 39 278. 0.00024 2.64738 157. RY (16)Mo 1 279. 0.00024 2.82624 780. RY ( 6) C 13 280. 0.00024 1.73893 219. RY ( 7) S 2 281. 0.00024 3.36645 1685. RY ( 2) H 38 282. 0.00023 3.49832 515. RY ( 7) N 7 283. 0.00023 3.09748 718. RY ( 2) H 11 284. 0.00023 3.34863 938. RY ( 2) H 17 285. 0.00022 3.16219 1436. RY ( 2) H 31 286. 0.00022 1.72276 281. RY ( 8) S 3 287. 0.00022 2.58103 158. RY (17)Mo 1 288. 0.00022 3.67370 618. RY ( 6) N 9 289. 0.00022 3.33793 1077. RY ( 2) H 21 290. 0.00022 2.09038 1107. RY ( 3) H 22 291. 0.00021 1.31850 341. RY ( 7) S 4 292. 0.00021 3.55098 463. RY ( 7) N 6 293. 0.00021 1.26693 402. RY ( 7) S 5 294. 0.00020 3.16866 1388. RY ( 6) C 30 295. 0.00020 3.54267 1217. RY ( 3) H 25 296. 0.00020 3.46846 516. RY ( 8) N 7 297. 0.00019 1.34508 1747. RY ( 6) S 40 298. 0.00019 1.77411 220. RY ( 8) S 2 299. 0.00019 3.13960 1279. RY ( 7) C 27 300. 0.00019 3.70148 1326. RY ( 2) H 28 301. 0.00019 3.32142 464. RY ( 8) N 6 302. 0.00019 3.75421 1546. RY ( 2) H 34 303. 0.00018 3.11603 1499. RY ( 7) C 33 304. 0.00018 3.44101 670. RY ( 6) C 10 305. 0.00018 3.77061 828. RY ( 2) H 14 306. 0.00018 2.12939 282. RY ( 9) S 3 307. 0.00018 3.32925 968. RY ( 3) H 18 308. 0.00018 2.91519 781. RY ( 7) C 13 309. 0.00017 2.90858 1169. RY ( 7) C 24 310. 0.00017 3.64564 719. RY ( 3) H 11 311. 0.00017 1.98203 221. RY ( 9) S 2 312. 0.00017 3.25576 1715. RY ( 3) H 39 313. 0.00016 3.78193 619. RY ( 7) N 9 314. 0.00016 3.78416 1437. RY ( 3) H 31 315. 0.00016 3.57658 517. RY ( 9) N 7 316. 0.00016 4.04007 1245. RY ( 2) H 26 317. 0.00016 4.09721 1465. RY ( 2) H 32 318. 0.00016 4.12848 747. RY ( 2) H 12 319. 0.00016 3.25423 1355. RY ( 2) H 29 320. 0.00015 3.38326 857. RY ( 2) H 15 321. 0.00015 4.64095 1135. RY ( 2) H 23 322. 0.00015 3.37799 1575. RY ( 2) H 35 323. 0.00015 4.77638 1656. RY ( 2) H 37 324. 0.00015 3.89474 159. RY (18)Mo 1 325. 0.00015 4.81541 996. RY ( 2) H 19 326. 0.00014 2.93111 1078. RY ( 3) H 21 327. 0.00014 2.81050 1389. RY ( 7) C 30 328. 0.00015 3.71159 1686. RY ( 3) H 38 329. 0.00015 1.29635 1748. RY ( 7) S 40 330. 0.00014 4.35365 1327. RY ( 3) H 28 331. 0.00014 4.48330 1547. RY ( 3) H 34 332. 0.00013 3.27041 620. RY ( 8) N 9 333. 0.00013 3.41938 671. RY ( 7) C 10 334. 0.00014 4.59402 829. RY ( 3) H 14 335. 0.00014 2.78047 889. RY ( 5) C 16 336. 0.00014 3.70121 939. RY ( 3) H 17 337. 0.00014 2.82193 1028. RY ( 5) C 20 338. 0.00013 1.57149 342. RY ( 8) S 4 339. 0.00013 1.58373 403. RY ( 8) S 5 340. 0.00013 3.24815 518. RY (10) N 7 341. 0.00013 2.30043 1328. RY ( 4) H 28 342. 0.00013 4.30166 1356. RY ( 3) H 29 343. 0.00013 4.34516 858. RY ( 3) H 15 344. 0.00013 4.38290 1246. RY ( 3) H 26 345. 0.00013 4.36035 1576. RY ( 3) H 35 346. 0.00013 3.30404 465. RY ( 9) N 6 347. 0.00012 2.22718 830. RY ( 4) H 14 348. 0.00012 4.44739 748. RY ( 3) H 12 349. 0.00012 4.40992 1466. RY ( 3) H 32 350. 0.00012 2.29887 1548. RY ( 4) H 34 351. 0.00012 4.07801 1136. RY ( 3) H 23 352. 0.00012 4.35020 1657. RY ( 3) H 37 353. 0.00012 3.03756 621. RY ( 9) N 9 354. 0.00012 2.52506 1607. RY ( 5) C 36 355. 0.00012 4.35645 997. RY ( 3) H 19 356. 0.00011 2.05892 160. RY (19)Mo 1 357. 0.00011 4.02931 466. RY (10) N 6 358. 0.00011 3.22850 1108. RY ( 4) H 22 359. 0.00011 4.00304 622. RY (10) N 9 360. 0.00011 1.76103 1029. RY ( 6) C 20 361. 0.00010 2.34485 565. RY ( 5) O 8 362. 0.00010 4.39680 1280. RY ( 8) C 27 363. 0.00010 3.08895 161. RY (20)Mo 1 364. 0.00009 2.12089 222. RY (10) S 2 365. 0.00009 2.43117 1357. RY ( 4) H 29 366. 0.00009 2.59705 859. RY ( 4) H 15 367. 0.00009 2.82088 1390. RY ( 8) C 30 368. 0.00009 2.39558 1749. RY ( 8) S 40 369. 0.00009 3.19164 162. RY (21)Mo 1 370. 0.00009 2.44109 672. RY ( 8) C 10 371. 0.00009 4.32425 782. RY ( 8) C 13 372. 0.00009 2.86746 1079. RY ( 4) H 21 373. 0.00009 2.46921 1577. RY ( 4) H 35 374. 0.00009 3.06733 1170. RY ( 8) C 24 375. 0.00008 2.09323 283. RY (10) S 3 376. 0.00008 4.26489 623. RY (11) N 9 377. 0.00008 3.93153 467. RY (11) N 6 378. 0.00008 3.23528 673. RY ( 9) C 10 379. 0.00008 3.43301 1281. RY ( 9) C 27 380. 0.00008 2.95213 1171. RY ( 9) C 24 381. 0.00008 1.91281 1608. RY ( 6) C 36 382. 0.00008 4.79656 519. RY (11) N 7 383. 0.00008 1.84305 284. RY (11) S 3 384. 0.00008 1.82310 890. RY ( 6) C 16 385. 0.00008 2.09380 1438. RY ( 4) H 31 386. 0.00008 3.97516 1500. RY ( 8) C 33 387. 0.00008 4.39380 1501. RY ( 9) C 33 388. 0.00007 2.66070 163. RY (22)Mo 1 389. 0.00007 2.82672 674. RY (10) C 10 390. 0.00007 2.76305 1030. RY ( 7) C 20 391. 0.00007 2.18866 1247. RY ( 4) H 26 392. 0.00007 2.85314 1391. RY ( 9) C 30 393. 0.00007 3.73945 164. RY (23)Mo 1 394. 0.00007 1.96510 223. RY (11) S 2 395. 0.00007 1.53452 1218. RY ( 4) H 25 396. 0.00007 2.56831 1609. RY ( 7) C 36 397. 0.00007 4.00716 783. RY ( 9) C 13 398. 0.00007 4.19346 468. RY (12) N 6 399. 0.00007 2.38947 1031. RY ( 8) C 20 400. 0.00007 2.44951 1080. RY ( 5) H 21 401. 0.00007 3.52343 1392. RY (10) C 30 402. 0.00007 1.48885 1687. RY ( 4) H 38 403. 0.00007 1.55870 1750. RY ( 9) S 40 404. 0.00007 2.04904 749. RY ( 4) H 12 405. 0.00006 1.85581 224. RY (12) S 2 406. 0.00006 3.93088 520. RY (12) N 7 407. 0.00006 2.11405 720. RY ( 4) H 11 408. 0.00006 1.91607 940. RY ( 4) H 17 409. 0.00007 2.14439 1467. RY ( 4) H 32 410. 0.00006 2.82682 1688. RY ( 5) H 38 411. 0.00006 2.68146 969. RY ( 4) H 18 412. 0.00006 2.22998 566. RY ( 6) O 8 413. 0.00006 3.76909 891. RY ( 7) C 16 414. 0.00006 2.81564 1716. RY ( 4) H 39 415. 0.00006 2.02261 285. RY (12) S 3 416. 0.00006 4.77085 624. RY (12) N 9 417. 0.00006 1.40745 1751. RY (10) S 40 418. 0.00005 1.91683 343. RY ( 9) S 4 419. 0.00006 2.13160 892. RY ( 8) C 16 420. 0.00006 4.09900 1172. RY (10) C 24 421. 0.00005 4.11267 1282. RY (10) C 27 422. 0.00005 2.09633 286. RY (13) S 3 423. 0.00005 1.52220 1137. RY ( 4) H 23 424. 0.00005 3.72202 1502. RY (10) C 33 425. 0.00005 2.17077 567. RY ( 7) O 8 426. 0.00005 2.60627 941. RY ( 5) H 17 427. 0.00005 2.25376 225. RY (13) S 2 428. 0.00005 3.09947 1219. RY ( 5) H 25 429. 0.00005 4.80965 521. RY (13) N 7 430. 0.00005 4.05681 721. RY ( 5) H 11 431. 0.00005 3.26936 1610. RY ( 8) C 36 432. 0.00005 1.51602 1658. RY ( 4) H 37 433. 0.00005 3.41843 1109. RY ( 5) H 22 434. 0.00005 5.74681 469. RY (13) N 6 435. 0.00005 3.81849 675. RY (11) C 10 436. 0.00005 1.46472 998. RY ( 4) H 19 437. 0.00005 3.62552 1032. RY ( 9) C 20 438. 0.00005 1.97778 404. RY ( 9) S 5 439. 0.00005 4.45126 784. RY (10) C 13 440. 0.00005 1.95397 970. RY ( 5) H 18 441. 0.00004 3.46916 1283. RY (11) C 27 442. 0.00004 3.26182 1393. RY (11) C 30 443. 0.00004 4.19148 165. RY (24)Mo 1 444. 0.00004 1.79246 568. RY ( 8) O 8 445. 0.00004 5.17747 625. RY (13) N 9 446. 0.00004 2.42957 1138. RY ( 5) H 23 447. 0.00004 3.41599 1394. RY (12) C 30 448. 0.00004 3.21300 1549. RY ( 5) H 34 449. 0.00004 5.94791 166. RY (25)Mo 1 450. 0.00004 2.53156 750. RY ( 5) H 12 451. 0.00004 4.50591 522. RY (14) N 7 452. 0.00004 3.35556 831. RY ( 5) H 14 453. 0.00004 4.77034 1110. RY ( 6) H 22 454. 0.00004 3.26522 1173. RY (11) C 24 455. 0.00004 3.45857 1329. RY ( 5) H 28 456. 0.00004 4.43872 1439. RY ( 5) H 31 457. 0.00004 4.46602 1440. RY ( 6) H 31 458. 0.00004 2.36747 1468. RY ( 5) H 32 459. 0.00004 3.78023 1717. RY ( 5) H 39 460. 0.00004 2.12717 344. RY (10) S 4 461. 0.00004 4.76714 470. RY (14) N 6 462. 0.00004 4.59829 722. RY ( 6) H 11 463. 0.00004 3.03386 785. RY (11) C 13 464. 0.00004 2.54684 1248. RY ( 5) H 26 465. 0.00003 2.95742 167. RY (26)Mo 1 466. 0.00003 4.91668 1220. RY ( 6) H 25 467. 0.00004 3.78550 1503. RY (11) C 33 468. 0.00004 2.56184 1611. RY ( 9) C 36 469. 0.00003 2.58914 226. RY (14) S 2 470. 0.00003 3.01903 569. RY ( 9) O 8 471. 0.00003 3.31150 786. RY (12) C 13 472. 0.00003 2.44171 893. RY ( 9) C 16 473. 0.00003 3.69460 1284. RY (12) C 27 474. 0.00003 3.49051 971. RY ( 6) H 18 475. 0.00003 3.13444 1358. RY ( 5) H 29 476. 0.00003 2.71717 1504. RY (12) C 33 477. 0.00003 2.25127 405. RY (10) S 5 478. 0.00003 4.02095 676. RY (12) C 10 479. 0.00003 2.89431 1659. RY ( 5) H 37 480. 0.00003 3.00399 168. RY (27)Mo 1 481. 0.00003 3.05377 860. RY ( 5) H 15 482. 0.00003 2.06436 287. RY (14) S 3 483. 0.00003 4.10076 626. RY (14) N 9 484. 0.00003 2.94087 999. RY ( 5) H 19 485. 0.00003 3.35048 894. RY (10) C 16 486. 0.00003 3.25769 1033. RY (10) C 20 487. 0.00003 3.47088 1578. RY ( 5) H 35 488. 0.00003 2.84313 169. RY (28)Mo 1 489. 0.00003 2.04380 227. RY (15) S 2 490. 0.00003 5.08925 471. RY (15) N 6 491. 0.00003 6.05306 523. RY (15) N 7 492. 0.00003 2.77175 677. RY (13) C 10 493. 0.00003 5.30637 723. RY ( 7) H 11 494. 0.00003 3.55282 1174. RY (12) C 24 495. 0.00003 2.98529 288. RY (15) S 3 496. 0.00003 4.60886 1441. RY ( 7) H 31 497. 0.00003 2.95845 1612. RY (10) C 36 498. 0.00003 3.98681 1718. RY ( 6) H 39 499. 0.00002 5.61422 942. RY ( 6) H 17 500. 0.00002 4.55299 1111. RY ( 7) H 22 501. 0.00002 2.91365 170. RY (29)Mo 1 502. 0.00002 2.16527 787. RY (13) C 13 503. 0.00002 4.43519 1081. RY ( 6) H 21 504. 0.00002 3.22899 1175. RY (13) C 24 505. 0.00002 6.13869 1221. RY ( 7) H 25 506. 0.00002 3.34068 1285. RY (13) C 27 507. 0.00002 3.32046 1395. RY (13) C 30 508. 0.00002 3.60952 1505. RY (13) C 33 509. 0.00002 2.20982 406. RY (11) S 5 510. 0.00002 3.15394 570. RY (10) O 8 511. 0.00002 3.56762 1176. RY (14) C 24 512. 0.00002 3.80850 1689. RY ( 6) H 38 513. 0.00002 4.47875 171. RY (30)Mo 1 514. 0.00002 2.11427 228. RY (16) S 2 515. 0.00002 2.06327 345. RY (11) S 4 516. 0.00002 2.02741 346. RY (12) S 4 517. 0.00002 4.66396 524. RY (16) N 7 518. 0.00002 3.24596 678. RY (14) C 10 519. 0.00002 5.23441 627. RY (15) N 9 520. 0.00002 5.34319 724. RY ( 8) H 11 521. 0.00002 4.31808 832. RY ( 6) H 14 522. 0.00002 2.50233 895. RY (11) C 16 523. 0.00002 4.46613 1330. RY ( 6) H 28 524. 0.00002 2.84227 1613. RY (11) C 36 525. 0.00002 1.20781 1752. RY (11) S 40 526. 0.00002 3.22634 172. RY (31)Mo 1 527. 0.00002 1.83728 289. RY (16) S 3 528. 0.00002 4.16517 788. RY (14) C 13 529. 0.00002 3.40012 896. RY (12) C 16 530. 0.00002 4.24035 943. RY ( 7) H 17 531. 0.00002 2.85709 1034. RY (11) C 20 532. 0.00002 2.34035 751. RY ( 6) H 12 533. 0.00002 4.64276 833. RY ( 7) H 14 534. 0.00002 5.52997 1082. RY ( 7) H 21 535. 0.00002 3.68719 1177. RY (15) C 24 536. 0.00002 4.87645 1222. RY ( 8) H 25 537. 0.00002 2.73736 1286. RY (14) C 27 538. 0.00002 3.80426 1396. RY (14) C 30 539. 0.00002 5.55736 1442. RY ( 8) H 31 540. 0.00002 4.51127 1550. RY ( 6) H 34 541. 0.00002 2.43616 1469. RY ( 6) H 32 542. 0.00002 3.13667 1506. RY (14) C 33 543. 0.00002 4.42422 1719. RY ( 7) H 39 544. 0.00001 3.17565 173. RY (32)Mo 1 545. 0.00001 3.98330 174. RY (33)Mo 1 546. 0.00001 3.02765 175. RY (34)Mo 1 547. 0.00001 2.62558 229. RY (17) S 2 548. 0.00001 2.92223 290. RY (17) S 3 549. 0.00001 1.86167 407. RY (12) S 5 550. 0.00001 5.73831 472. RY (16) N 6 551. 0.00001 5.32413 525. RY (17) N 7 552. 0.00001 3.59312 789. RY (15) C 13 553. 0.00002 4.79600 861. RY ( 6) H 15 554. 0.00002 2.82615 1249. RY ( 6) H 26 555. 0.00002 4.81649 1331. RY ( 7) H 28 556. 0.00002 4.80781 1551. RY ( 7) H 34 557. 0.00001 2.92738 897. RY (13) C 16 558. 0.00001 2.60818 1035. RY (12) C 20 559. 0.00001 4.88028 176. RY (35)Mo 1 560. 0.00001 3.06666 291. RY (18) S 3 561. 0.00001 3.63271 571. RY (11) O 8 562. 0.00001 5.35749 572. RY (12) O 8 563. 0.00001 5.96848 628. RY (16) N 9 564. 0.00001 3.78021 679. RY (15) C 10 565. 0.00001 4.38303 972. RY ( 7) H 18 566. 0.00001 2.28311 1036. RY (13) C 20 567. 0.00001 4.05937 1287. RY (15) C 27 568. 0.00002 3.67527 1507. RY (15) C 33 569. 0.00002 3.04236 1614. RY (12) C 36 570. 0.00001 2.79066 177. RY (36)Mo 1 571. 0.00001 3.11648 230. RY (18) S 2 572. 0.00001 6.08154 473. RY (17) N 6 573. 0.00001 3.75290 573. RY (13) O 8 574. 0.00001 5.12552 725. RY ( 9) H 11 575. 0.00001 6.10637 752. RY ( 7) H 12 576. 0.00001 5.49026 834. RY ( 8) H 14 577. 0.00001 2.24065 1000. RY ( 6) H 19 578. 0.00001 4.18050 1112. RY ( 8) H 22 579. 0.00001 2.14309 1139. RY ( 6) H 23 580. 0.00001 5.35856 1223. RY ( 9) H 25 581. 0.00001 3.21355 1178. RY (16) C 24 582. 0.00001 5.72374 1250. RY ( 7) H 26 583. 0.00001 5.42863 1332. RY ( 8) H 28 584. 0.00001 4.88571 1359. RY ( 6) H 29 585. 0.00001 4.69950 1579. RY ( 6) H 35 586. 0.00001 4.84717 1443. RY ( 9) H 31 587. 0.00001 3.34688 1615. RY (13) C 36 588. 0.00001 2.39875 1660. RY ( 6) H 37 589. 0.00001 3.72643 178. RY (37)Mo 1 590. 0.00001 3.10420 231. RY (19) S 2 591. 0.00001 1.99173 347. RY (13) S 4 592. 0.00001 2.20872 408. RY (13) S 5 593. 0.00001 6.31394 474. RY (18) N 6 594. 0.00001 6.53905 629. RY (17) N 9 595. 0.00001 4.93404 862. RY ( 7) H 15 596. 0.00001 2.74742 292. RY (19) S 3 597. 0.00001 7.99830 526. RY (18) N 7 598. 0.00001 3.25205 179. RY (38)Mo 1 599. 0.00001 3.21376 232. RY (20) S 2 600. 0.00000 9.28687 180. RY (39)Mo 1 601. 0.00000 6.96746 181. RY (40)Mo 1 602. 0.00000 15.84499 182. RY (41)Mo 1 603. 0.00000 5.20731 183. RY (42)Mo 1 604. 0.00000 4.55784 184. RY (43)Mo 1 605. 0.00000 6.76020 185. RY (44)Mo 1 606. 0.00000 7.90699 186. RY (45)Mo 1 607. 0.00000 7.50620 187. RY (46)Mo 1 608. 0.00000 6.66062 188. RY (47)Mo 1 609. 0.00000 5.14784 189. RY (48)Mo 1 610. 0.00000 4.91832 190. RY (49)Mo 1 611. 0.00000 9.36151 191. RY (50)Mo 1 612. 0.00000 8.19536 192. RY (51)Mo 1 613. 0.00000 3.63648 193. RY (52)Mo 1 614. 0.00000 4.53292 194. RY (53)Mo 1 615. 0.00000 4.07559 195. RY (54)Mo 1 616. 0.00000 5.33015 196. RY (55)Mo 1 617. 0.00000 4.55188 197. RY (56)Mo 1 618. 0.00000 3.52664 198. RY (57)Mo 1 619. 0.00000 3.80521 199. RY (58)Mo 1 620. 0.00000 2.83308 200. RY (59)Mo 1 621. 0.00000 3.07331 201. RY (60)Mo 1 622. 0.00000 3.42731 202. RY (61)Mo 1 623. 0.00000 3.14474 203. RY (62)Mo 1 624. 0.00000 4.32884 204. RY (63)Mo 1 625. 0.00000 3.45052 205. RY (64)Mo 1 626. 0.00000 3.16753 206. RY (65)Mo 1 627. 0.00001 3.78026 207. RY (66)Mo 1 628. 0.00001 4.55443 208. RY (67)Mo 1 629. 0.00001 2.81380 233. RY (21) S 2 630. 0.00001 2.79480 293. RY (20) S 3 631. 0.00001 2.44276 294. RY (21) S 3 632. 0.00001 6.68068 475. RY (19) N 6 633. 0.00001 5.84779 527. RY (19) N 7 634. 0.00001 6.05259 574. RY (14) O 8 635. 0.00001 4.78036 575. RY (15) O 8 636. 0.00000 14.05772 209. RY (68)Mo 1 637. 0.00000 16.05942 210. RY (69)Mo 1 638. 0.00000 5.89077 211. RY (70)Mo 1 639. 0.00000 4.32287 212. RY (71)Mo 1 640. 0.00000 4.58418 234. RY (22) S 2 641. 0.00000 4.16292 235. RY (23) S 2 642. 0.00000 5.91026 236. RY (24) S 2 643. 0.00000 4.32059 237. RY (25) S 2 644. 0.00000 4.44402 238. RY (26) S 2 645. 0.00000 4.68544 239. RY (27) S 2 646. 0.00000 4.76792 240. RY (28) S 2 647. 0.00000 4.42883 241. RY (29) S 2 648. 0.00000 6.04089 242. RY (30) S 2 649. 0.00000 3.71640 243. RY (31) S 2 650. 0.00000 4.67721 244. RY (32) S 2 651. 0.00000 5.09676 245. RY (33) S 2 652. 0.00000 5.07167 246. RY (34) S 2 653. 0.00000 3.39392 247. RY (35) S 2 654. 0.00000 4.94632 248. RY (36) S 2 655. 0.00000 3.08002 249. RY (37) S 2 656. 0.00000 3.18040 250. RY (38) S 2 657. 0.00000 3.58566 251. RY (39) S 2 658. 0.00000 2.83808 252. RY (40) S 2 659. 0.00000 2.48332 253. RY (41) S 2 660. 0.00000 3.92424 254. RY (42) S 2 661. 0.00000 2.56460 295. RY (22) S 3 662. 0.00000 69.08537 255. RY (43) S 2 663. 0.00000 421.81606 256. RY (44) S 2 664. 0.00000 28.85401 257. RY (45) S 2 665. 0.00000 30.72076 258. RY (46) S 2 666. 0.00000 14.17741 259. RY (47) S 2 667. 0.00000 16.17907 260. RY (48) S 2 668. 0.00000 25.81538 261. RY (49) S 2 669. 0.00000 13.56347 262. RY (50) S 2 670. 0.00000 10.37482 263. RY (51) S 2 671. 0.00000 6.95985 264. RY (52) S 2 672. 0.00000 5.54745 265. RY (53) S 2 673. 0.00000 9.04082 266. RY (54) S 2 674. 0.00000 4.87090 267. RY (55) S 2 675. 0.00000 7.60937 268. 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RY (24) H 37 1710. 0.00000 8.84294 1679. RY (25) H 37 1711. 0.00000 8.65736 1680. RY (26) H 37 1712. 0.00000 7.93124 1681. RY (27) H 37 1713. 0.00000 7.67949 1682. RY (28) H 37 1714. 0.00000 8.69246 1683. RY (29) H 37 1715. 0.00000 7.54126 1693. RY (10) H 38 1716. 0.00000 7.25907 1694. RY (11) H 38 1717. 0.00000 7.96494 1695. RY (12) H 38 1718. 0.00000 6.85471 1696. RY (13) H 38 1719. 0.00000 7.55468 1697. RY (14) H 38 1720. 0.00000 5.98282 1698. RY (15) H 38 1721. 0.00000 7.23891 1699. RY (16) H 38 1722. 0.00000 7.37977 1700. RY (17) H 38 1723. 0.00000 6.36203 1701. RY (18) H 38 1724. 0.00000 9.07262 1702. RY (19) H 38 1725. 0.00000 5.79852 1703. RY (20) H 38 1726. 0.00000 6.34876 1704. RY (21) H 38 1727. 0.00000 5.34798 1705. RY (22) H 38 1728. 0.00000 5.19922 1706. RY (23) H 38 1729. 0.00000 3.97636 1722. RY (10) H 39 1730. 0.00000 5.28190 1723. RY (11) H 39 1731. 0.00000 8.52027 1707. RY (24) H 38 1732. 0.00000 8.70422 1708. RY (25) H 38 1733. 0.00000 8.81317 1709. RY (26) H 38 1734. 0.00000 7.60224 1710. RY (27) H 38 1735. 0.00000 9.08721 1711. RY (28) H 38 1736. 0.00000 7.46239 1712. RY (29) H 38 1737. 0.00000 6.62775 1724. RY (12) H 39 1738. 0.00000 7.10566 1725. RY (13) H 39 1739. 0.00000 7.42283 1726. RY (14) H 39 1740. 0.00000 7.35206 1727. RY (15) H 39 1741. 0.00000 7.13443 1728. RY (16) H 39 1742. 0.00000 6.73530 1729. RY (17) H 39 1743. 0.00000 10.14512 1730. RY (18) H 39 1744. 0.00000 5.61958 1731. RY (19) H 39 1745. 0.00000 4.85393 1732. RY (20) H 39 1746. 0.00000 7.21579 1733. RY (21) H 39 1747. 0.00000 8.69627 1734. RY (22) H 39 1748. 0.00000 7.99968 1735. RY (23) H 39 1749. 0.00000 7.81246 1736. RY (24) H 39 1750. 0.00000 9.19684 1737. RY (25) H 39 1751. 0.00000 8.18728 1738. RY (26) H 39 1752. 0.00000 8.75751 1739. RY (27) H 39 1753. 0.00000 7.66570 1740. RY (28) H 39 1754. 0.00000 7.77071 1741. RY (29) H 39 1755. 0.00000 6.35396 1755. RY (14) S 40 1756. 0.00000 5.82961 1756. RY (15) S 40 1757. 0.00000 4.96217 1757. RY (16) S 40 1758. 0.00000 5.97346 1758. RY (17) S 40 1759. 0.00000 6.08174 1759. RY (18) S 40 1760. 0.00000 6.26078 1760. RY (19) S 40 1761. 0.00000 4.75073 1761. RY (20) S 40 1762. 0.00000 4.60951 1762. RY (21) S 40 1763. 0.00000 4.31886 1763. RY (22) S 40 1764. 0.00000 5.98987 1764. RY (23) S 40 1765. 0.00000 5.28716 1765. RY (24) S 40 1766. 0.00000 4.81891 1766. RY (25) S 40 1767. 0.00000 5.44002 1767. RY (26) S 40 1768. 0.00000 3.80715 1768. RY (27) S 40 1769. 0.00000 4.81383 1769. RY (28) S 40 1770. 0.00000 4.14122 1770. RY (29) S 40 1771. 0.00000 3.58700 1771. RY (30) S 40 1772. 0.00000 4.84520 1772. RY (31) S 40 1773. 0.00000 4.12303 1773. RY (32) S 40 1774. 0.00000 4.20339 1774. RY (33) S 40 1775. 0.00000 6.99180 1775. RY (34) S 40 1776. 0.00000 3.06834 1776. RY (35) S 40 1777. 0.00000 3.46116 1777. RY (36) S 40 1778. 0.00000 3.33342 1778. RY (37) S 40 1779. 0.00000 4.37191 1779. RY (38) S 40 1780. 0.00000 3.34896 1780. RY (39) S 40 1781. 0.00000 3.54826 1781. RY (40) S 40 1782. 0.00000 5.05218 1782. RY (41) S 40 1783. 0.00000 2.38959 1783. RY (42) S 40 1784. 0.00000 5.01164 1784. RY (43) S 40 1785. 0.00000 3.99221 1785. RY (44) S 40 1786. 0.00000 2.32017 1786. RY (45) S 40 1787. 0.00000 2.58854 1787. RY (46) S 40 1788. 0.00000 3.22524 1788. RY (47) S 40 1789. 0.00000 2.80932 1789. RY (48) S 40 1790. 0.00000 2.84034 1790. RY (49) S 40 1791. 0.00000 96.34978 1791. RY (50) S 40 1792. 0.00000 316.62010 1792. RY (51) S 40 1793. 0.00000 83.32559 1793. RY (52) S 40 1794. 0.00000 26.30553 1794. RY (53) S 40 1795. 0.00000 16.59431 1795. RY (54) S 40 1796. 0.00000 25.98758 1796. RY (55) S 40 1797. 0.00000 16.98001 1797. RY (56) S 40 1798. 0.00000 22.71186 1798. RY (57) S 40 1799. 0.00000 6.36191 1799. RY (58) S 40 1800. 0.00000 7.87190 1800. RY (59) S 40 1801. 0.00000 8.30426 1801. RY (60) S 40 1802. 0.00000 7.71933 1802. RY (61) S 40 Beta orbitals: Sort Occ Energy Orig Label ----------------------------------------------------------- 1. 1.00000 -87.29107 5. CR ( 1) S 2 2. 1.00000 -9.20095 6. CR ( 2) S 2 3. 1.00000 -87.32876 10. CR ( 1) S 3 4. 1.00000 -5.83816 7. CR ( 3) S 2 5. 1.00000 -5.83012 8. CR ( 4) S 2 6. 1.00000 -5.82923 9. CR ( 5) S 2 7. 1.00000 -9.16259 11. CR ( 2) S 3 8. 1.00000 -87.82132 15. CR ( 1) S 4 9. 1.00000 -87.82171 20. CR ( 1) S 5 10. 1.00000 -88.00865 38. CR ( 1) S 40 11. 1.00000 -5.83795 12. CR ( 3) S 3 12. 1.00000 -5.82971 13. CR ( 4) S 3 13. 1.00000 -5.82874 14. CR ( 5) S 3 14. 1.00000 -8.73954 16. CR ( 2) S 4 15. 1.00000 -8.73804 21. CR ( 2) S 5 16. 1.00000 -8.57389 39. CR ( 2) S 40 17. 1.00000 -5.86921 17. CR ( 3) S 4 18. 1.00000 -5.86584 18. CR ( 4) S 4 19. 1.00000 -5.86309 19. CR ( 5) S 4 20. 1.00000 -5.86872 22. CR ( 3) S 5 21. 1.00000 -5.86538 23. CR ( 4) S 5 22. 1.00000 -5.86243 24. CR ( 5) S 5 23. 1.00000 -5.87161 40. CR ( 3) S 40 24. 1.00000 -5.88233 41. CR ( 4) S 40 25. 1.00000 -19.08682 27. CR ( 1) O 8 26. 1.00000 -5.87575 42. CR ( 5) S 40 27. 0.99999 -14.38906 25. CR ( 1) N 6 28. 0.99999 -14.38880 26. CR ( 1) N 7 29. 0.99999 -14.37534 28. CR ( 1) N 9 30. 0.99999 -10.25158 29. CR ( 1) C 10 31. 0.99999 -10.25466 30. CR ( 1) C 13 32. 0.99999 -10.23139 31. CR ( 1) C 16 33. 0.99999 -10.22212 32. CR ( 1) C 20 34. 0.99999 -10.25459 33. CR ( 1) C 24 35. 0.99999 -10.25852 34. CR ( 1) C 27 36. 0.99999 -10.24803 35. CR ( 1) C 30 37. 0.99999 -10.25756 36. CR ( 1) C 33 38. 0.99999 -10.23157 37. CR ( 1) C 36 39. 0.99996 -2.58139 1. CR ( 1)Mo 1 40. 0.99988 -1.55749 2. CR ( 2)Mo 1 41. 0.99985 -1.55707 3. CR ( 3)Mo 1 42. 0.99914 -1.59065 4. CR ( 4)Mo 1 43. 0.99676 -0.33008 60. BD ( 1)Mo 1- O 8 44. 0.99666 -0.49737 58. LP ( 1) S 40 45. 0.99622 -0.37364 61. BD ( 2)Mo 1- O 8 46. 0.99578 -0.47529 86. BD ( 1) C 20- H 23 47. 0.99545 -0.48422 83. BD ( 1) C 16- H 19 48. 0.99537 -0.48415 97. BD ( 1) C 36- H 37 49. 0.99537 -0.48687 50. LP ( 1) S 4 50. 0.99528 -0.48606 52. LP ( 1) S 5 51. 0.99523 -0.52642 62. BD ( 3)Mo 1- O 8 52. 0.99443 -0.46930 84. BD ( 1) C 20- H 21 53. 0.99387 -0.56764 89. BD ( 1) C 24- C 27 54. 0.99384 -0.47743 98. BD ( 1) C 36- H 38 55. 0.99379 -0.47870 81. BD ( 1) C 16- H 17 56. 0.99375 -0.47489 82. BD ( 1) C 16- H 18 57. 0.99366 -0.56151 94. BD ( 1) C 30- C 33 58. 0.99366 -0.47654 99. BD ( 1) C 36- H 39 59. 0.99355 -0.56102 78. BD ( 1) C 10- C 13 60. 0.99344 -0.49049 65. BD ( 1) S 4- S 40 61. 0.99339 -0.49103 66. BD ( 1) S 5- S 40 62. 0.99337 -0.45938 64. BD ( 1) S 3- S 5 63. 0.99327 -0.46550 85. BD ( 1) C 20- H 22 64. 0.99306 -0.46053 63. BD ( 1) S 2- S 4 65. 0.99114 -0.62854 68. BD ( 1) N 6- C 27 66. 0.99094 -0.50047 79. BD ( 1) C 13- H 14 67. 0.99081 -0.50252 95. BD ( 1) C 33- H 34 68. 0.99074 -0.63266 72. BD ( 1) N 7- C 33 69. 0.99049 -0.50440 90. BD ( 1) C 27- H 28 70. 0.99044 -0.62793 73. BD ( 1) N 9- C 13 71. 0.99020 -0.63174 70. BD ( 1) N 7- C 16 72. 0.98996 -0.63352 71. BD ( 1) N 7- C 24 73. 0.98989 -0.63118 69. BD ( 1) N 6- C 36 74. 0.98981 -0.63728 67. BD ( 1) N 6- C 10 75. 0.98949 -0.62047 74. BD ( 1) N 9- C 20 76. 0.98934 -0.49116 77. BD ( 1) C 10- H 12 77. 0.98930 -0.48775 93. BD ( 1) C 30- H 32 78. 0.98927 -0.49238 80. BD ( 1) C 13- H 15 79. 0.98920 -0.63053 75. BD ( 1) N 9- C 30 80. 0.98896 -0.49526 96. BD ( 1) C 33- H 35 81. 0.98850 -0.48481 87. BD ( 1) C 24- H 25 82. 0.98843 -0.49366 88. BD ( 1) C 24- H 26 83. 0.98840 -0.48296 76. BD ( 1) C 10- H 11 84. 0.98828 -0.49663 91. BD ( 1) C 27- H 29 85. 0.98822 -0.47922 92. BD ( 1) C 30- H 31 86. 0.97916 -0.41669 47. LP ( 1) S 3 87. 0.97892 -0.41763 44. LP ( 1) S 2 88. 0.97307 -0.61516 56. LP ( 1) O 8 89. 0.95017 -0.22120 51. LP ( 2) S 4 90. 0.94940 -0.22109 53. LP ( 2) S 5 91. 0.94238 -0.22413 59. LP ( 2) S 40 92. 0.90395 -0.32978 57. LP ( 1) N 9 93. 0.89133 -0.14711 43. LP ( 1)Mo 1 94. 0.88378 -0.34068 54. LP ( 1) N 6 95. 0.88358 -0.33968 55. LP ( 1) N 7 96. 0.87290 -0.19614 48. LP ( 2) S 3 97. 0.87187 -0.19637 45. LP ( 2) S 2 98. 0.76852 -0.26107 49. LP ( 3) S 3 99. 0.76786 -0.26095 46. LP ( 3) S 2 100. 0.38037 -0.12710 100. LV ( 1)Mo 1 101. 0.17509 -0.03572 102. BD*( 1)Mo 1- O 8 102. 0.15659 0.56980 101. LV ( 2)Mo 1 103. 0.15058 0.00198 103. BD*( 2)Mo 1- O 8 104. 0.11715 0.11657 104. BD*( 3)Mo 1- O 8 105. 0.06766 0.07466 106. BD*( 1) S 3- S 5 106. 0.06684 0.07648 105. BD*( 1) S 2- S 4 107. 0.04642 0.07703 107. BD*( 1) S 4- S 40 108. 0.04572 0.07799 108. BD*( 1) S 5- S 40 109. 0.01741 0.23935 110. BD*( 1) N 6- C 27 110. 0.01435 0.24622 114. BD*( 1) N 7- C 33 111. 0.01373 0.25663 115. BD*( 1) N 9- C 13 112. 0.01366 1.42515 142. RY ( 1)Mo 1 113. 0.01346 0.25455 113. BD*( 1) N 7- C 24 114. 0.01246 0.31231 135. BD*( 1) C 30- H 32 115. 0.01184 0.30973 130. BD*( 1) C 24- H 26 116. 0.01172 0.26183 109. BD*( 1) N 6- C 10 117. 0.01167 0.31037 119. BD*( 1) C 10- H 12 118. 0.01146 0.27089 117. BD*( 1) N 9- C 30 119. 0.01036 0.34476 134. BD*( 1) C 30- H 31 120. 0.01005 0.34144 118. BD*( 1) C 10- H 11 121. 0.00951 0.96068 274. RY ( 1) S 3 122. 0.00945 0.33449 128. BD*( 1) C 20- H 23 123. 0.00935 0.92545 213. RY ( 1) S 2 124. 0.00918 0.63918 1742. RY ( 1) S 40 125. 0.00908 0.32533 139. BD*( 1) C 36- H 37 126. 0.00889 0.32591 125. BD*( 1) C 16- H 19 127. 0.00879 0.31432 137. BD*( 1) C 33- H 34 128. 0.00874 0.31541 132. BD*( 1) C 27- H 28 129. 0.00865 0.31685 121. BD*( 1) C 13- H 14 130. 0.00864 0.32134 120. BD*( 1) C 10- C 13 131. 0.00851 0.33829 129. BD*( 1) C 24- H 25 132. 0.00842 0.32328 136. BD*( 1) C 30- C 33 133. 0.00785 0.32229 131. BD*( 1) C 24- C 27 134. 0.00755 0.32135 122. BD*( 1) C 13- H 15 135. 0.00711 0.31627 133. BD*( 1) C 27- H 29 136. 0.00674 0.31987 138. BD*( 1) C 33- H 35 137. 0.00670 0.73241 335. RY ( 1) S 4 138. 0.00666 0.73713 396. RY ( 1) S 5 139. 0.00573 0.36103 141. BD*( 1) C 36- H 39 140. 0.00543 0.36906 127. BD*( 1) C 20- H 22 141. 0.00537 0.67976 1743. RY ( 2) S 40 142. 0.00529 0.27373 116. BD*( 1) N 9- C 20 143. 0.00502 0.26833 112. BD*( 1) N 7- C 16 144. 0.00488 0.26650 111. BD*( 1) N 6- C 36 145. 0.00473 0.83778 143. RY ( 2)Mo 1 146. 0.00450 0.84640 144. RY ( 3)Mo 1 147. 0.00448 0.35195 123. BD*( 1) C 16- H 17 148. 0.00427 0.35927 124. BD*( 1) C 16- H 18 149. 0.00418 0.35984 126. BD*( 1) C 20- H 21 150. 0.00418 1.77722 457. RY ( 1) N 6 151. 0.00396 1.81208 509. RY ( 1) N 7 152. 0.00379 0.35019 140. BD*( 1) C 36- H 38 153. 0.00356 0.59341 336. RY ( 2) S 4 154. 0.00355 0.59154 397. RY ( 2) S 5 155. 0.00342 1.71778 613. RY ( 1) N 9 156. 0.00324 1.32433 145. RY ( 4)Mo 1 157. 0.00296 1.36263 146. RY ( 5)Mo 1 158. 0.00290 2.07283 458. RY ( 2) N 6 159. 0.00275 1.99837 510. RY ( 2) N 7 160. 0.00268 0.71103 337. RY ( 3) S 4 161. 0.00264 0.71036 398. RY ( 3) S 5 162. 0.00255 1.08197 214. RY ( 2) S 2 163. 0.00254 3.20067 147. RY ( 6)Mo 1 164. 0.00249 1.07527 275. RY ( 2) S 3 165. 0.00240 1.00487 561. RY ( 1) O 8 166. 0.00202 2.43377 562. RY ( 2) O 8 167. 0.00202 2.09533 1163. RY ( 1) C 24 168. 0.00195 2.65870 511. RY ( 3) N 7 169. 0.00177 0.71397 1744. RY ( 3) S 40 170. 0.00167 2.38300 614. RY ( 2) N 9 171. 0.00162 0.73643 1745. RY ( 4) S 40 172. 0.00162 1.97138 775. RY ( 1) C 13 173. 0.00160 0.78246 338. RY ( 4) S 4 174. 0.00159 0.77535 399. RY ( 4) S 5 175. 0.00159 2.58594 1273. RY ( 1) C 27 176. 0.00151 2.39121 276. RY ( 3) S 3 177. 0.00150 1.57938 665. RY ( 1) C 10 178. 0.00150 1.98755 1493. RY ( 1) C 33 179. 0.00150 2.80149 459. RY ( 3) N 6 180. 0.00148 2.21181 215. RY ( 3) S 2 181. 0.00145 1.78679 1383. RY ( 1) C 30 182. 0.00143 2.21311 148. RY ( 7)Mo 1 183. 0.00138 1.98659 1164. RY ( 2) C 24 184. 0.00137 3.34941 563. RY ( 3) O 8 185. 0.00135 3.82534 149. RY ( 8)Mo 1 186. 0.00133 2.03635 1384. RY ( 2) C 30 187. 0.00128 1.17535 885. RY ( 1) C 16 188. 0.00126 2.38175 615. RY ( 3) N 9 189. 0.00126 1.65642 776. RY ( 2) C 13 190. 0.00126 1.59149 1494. RY ( 2) C 33 191. 0.00125 2.16514 666. RY ( 2) C 10 192. 0.00117 3.24887 216. RY ( 4) S 2 193. 0.00114 2.89104 277. RY ( 4) S 3 194. 0.00113 1.37272 1603. RY ( 1) C 36 195. 0.00112 1.68610 1274. RY ( 2) C 27 196. 0.00110 0.93477 1105. RY ( 1) H 22 197. 0.00109 1.60461 1024. RY ( 1) C 20 198. 0.00107 1.14324 1713. RY ( 1) H 39 199. 0.00105 2.46781 1165. RY ( 3) C 24 200. 0.00101 3.13452 150. RY ( 9)Mo 1 201. 0.00099 2.02673 151. RY (10)Mo 1 202. 0.00098 2.22963 1275. RY ( 3) C 27 203. 0.00089 1.97908 1604. RY ( 2) C 36 204. 0.00088 1.61625 1215. RY ( 1) H 25 205. 0.00087 1.29619 1435. RY ( 1) H 31 206. 0.00086 1.22956 717. RY ( 1) H 11 207. 0.00086 2.06402 886. RY ( 2) C 16 208. 0.00082 1.48942 1025. RY ( 2) C 20 209. 0.00075 2.44825 1605. RY ( 3) C 36 210. 0.00075 2.39120 667. RY ( 3) C 10 211. 0.00074 2.17595 1385. RY ( 3) C 30 212. 0.00071 0.87179 217. RY ( 5) S 2 213. 0.00069 2.51911 887. RY ( 3) C 16 214. 0.00065 0.83459 278. RY ( 5) S 3 215. 0.00064 1.09530 937. RY ( 1) H 17 216. 0.00064 0.94131 339. RY ( 5) S 4 217. 0.00063 0.93199 400. RY ( 5) S 5 218. 0.00062 1.39445 1026. RY ( 3) C 20 219. 0.00062 3.69855 460. RY ( 4) N 6 220. 0.00060 2.08269 1166. RY ( 4) C 24 221. 0.00060 1.48229 966. RY ( 1) H 18 222. 0.00059 0.73577 1464. RY ( 1) H 32 223. 0.00059 3.74469 512. RY ( 4) N 7 224. 0.00058 2.70117 1495. RY ( 3) C 33 225. 0.00056 2.33124 152. RY (11)Mo 1 226. 0.00054 0.68837 1746. RY ( 5) S 40 227. 0.00053 2.11296 153. RY (12)Mo 1 228. 0.00053 0.79311 746. RY ( 1) H 12 229. 0.00053 2.46353 777. RY ( 3) C 13 230. 0.00053 2.34581 668. RY ( 4) C 10 231. 0.00052 2.31949 1386. RY ( 4) C 30 232. 0.00052 0.99212 1134. RY ( 1) H 23 233. 0.00051 2.16477 1276. RY ( 4) C 27 234. 0.00051 1.03114 1076. RY ( 1) H 21 235. 0.00050 0.89169 1244. RY ( 1) H 26 236. 0.00048 1.06861 1655. RY ( 1) H 37 237. 0.00048 1.02170 995. RY ( 1) H 19 238. 0.00047 1.97727 279. RY ( 6) S 3 239. 0.00046 0.72049 856. RY ( 1) H 15 240. 0.00046 5.89162 154. RY (13)Mo 1 241. 0.00045 2.63940 778. RY ( 4) C 13 242. 0.00044 2.70870 1496. RY ( 4) C 33 243. 0.00043 1.89642 218. RY ( 6) S 2 244. 0.00042 0.86182 1354. RY ( 1) H 29 245. 0.00041 1.08116 1545. RY ( 1) H 34 246. 0.00040 2.16539 1027. RY ( 4) C 20 247. 0.00040 1.01290 827. RY ( 1) H 14 248. 0.00039 1.85523 564. RY ( 4) O 8 249. 0.00039 1.23324 1325. RY ( 1) H 28 250. 0.00039 1.32255 1684. RY ( 1) H 38 251. 0.00038 2.76413 155. RY (14)Mo 1 252. 0.00038 0.85476 1574. RY ( 1) H 35 253. 0.00037 3.59868 461. RY ( 5) N 6 254. 0.00036 2.62554 156. RY (15)Mo 1 255. 0.00036 3.50327 616. RY ( 4) N 9 256. 0.00034 3.09115 1167. RY ( 5) C 24 257. 0.00033 2.58002 888. RY ( 4) C 16 258. 0.00033 3.48745 513. RY ( 5) N 7 259. 0.00032 1.13987 340. RY ( 6) S 4 260. 0.00032 2.69149 1606. RY ( 4) C 36 261. 0.00032 1.11728 401. RY ( 6) S 5 262. 0.00032 3.38857 1168. RY ( 6) C 24 263. 0.00031 3.01039 669. RY ( 5) C 10 264. 0.00031 2.96095 1387. RY ( 5) C 30 265. 0.00031 2.83797 967. RY ( 2) H 18 266. 0.00030 3.09326 1277. RY ( 5) C 27 267. 0.00030 3.66013 617. RY ( 5) N 9 268. 0.00030 3.57540 462. RY ( 6) N 6 269. 0.00029 3.82551 514. RY ( 6) N 7 270. 0.00029 3.30345 1278. RY ( 6) C 27 271. 0.00029 2.79116 779. RY ( 5) C 13 272. 0.00027 2.73098 1106. RY ( 2) H 22 273. 0.00027 2.77562 1497. RY ( 5) C 33 274. 0.00026 2.99094 1216. RY ( 2) H 25 275. 0.00025 2.87034 1498. RY ( 6) C 33 276. 0.00024 1.67719 280. RY ( 7) S 3 277. 0.00024 3.13480 1714. RY ( 2) H 39 278. 0.00024 2.64738 157. RY (16)Mo 1 279. 0.00024 2.82624 780. RY ( 6) C 13 280. 0.00024 1.73893 219. RY ( 7) S 2 281. 0.00024 3.36645 1685. RY ( 2) H 38 282. 0.00023 3.49832 515. RY ( 7) N 7 283. 0.00023 3.09748 718. RY ( 2) H 11 284. 0.00023 3.34863 938. RY ( 2) H 17 285. 0.00022 3.16219 1436. RY ( 2) H 31 286. 0.00022 1.72276 281. RY ( 8) S 3 287. 0.00022 2.58103 158. RY (17)Mo 1 288. 0.00022 3.67370 618. RY ( 6) N 9 289. 0.00022 3.33793 1077. RY ( 2) H 21 290. 0.00022 2.09038 1107. RY ( 3) H 22 291. 0.00021 1.31850 341. RY ( 7) S 4 292. 0.00021 3.55098 463. RY ( 7) N 6 293. 0.00021 1.26693 402. RY ( 7) S 5 294. 0.00020 3.16866 1388. RY ( 6) C 30 295. 0.00020 3.54267 1217. RY ( 3) H 25 296. 0.00020 3.46846 516. RY ( 8) N 7 297. 0.00019 1.34508 1747. RY ( 6) S 40 298. 0.00019 1.77411 220. RY ( 8) S 2 299. 0.00019 3.13960 1279. RY ( 7) C 27 300. 0.00019 3.70148 1326. RY ( 2) H 28 301. 0.00019 3.32142 464. RY ( 8) N 6 302. 0.00019 3.75421 1546. RY ( 2) H 34 303. 0.00018 3.11603 1499. RY ( 7) C 33 304. 0.00018 3.44101 670. RY ( 6) C 10 305. 0.00018 3.77061 828. RY ( 2) H 14 306. 0.00018 2.12939 282. RY ( 9) S 3 307. 0.00018 3.32925 968. RY ( 3) H 18 308. 0.00018 2.91519 781. RY ( 7) C 13 309. 0.00017 2.90858 1169. RY ( 7) C 24 310. 0.00017 3.64564 719. RY ( 3) H 11 311. 0.00017 1.98203 221. RY ( 9) S 2 312. 0.00017 3.25576 1715. RY ( 3) H 39 313. 0.00016 3.78193 619. RY ( 7) N 9 314. 0.00016 3.78416 1437. RY ( 3) H 31 315. 0.00016 3.57658 517. RY ( 9) N 7 316. 0.00016 4.04007 1245. RY ( 2) H 26 317. 0.00016 4.09721 1465. RY ( 2) H 32 318. 0.00016 4.12848 747. RY ( 2) H 12 319. 0.00016 3.25423 1355. RY ( 2) H 29 320. 0.00015 3.38326 857. RY ( 2) H 15 321. 0.00015 4.64095 1135. RY ( 2) H 23 322. 0.00015 3.37799 1575. RY ( 2) H 35 323. 0.00015 4.77638 1656. RY ( 2) H 37 324. 0.00015 3.89474 159. RY (18)Mo 1 325. 0.00015 4.81541 996. RY ( 2) H 19 326. 0.00014 2.93111 1078. RY ( 3) H 21 327. 0.00014 2.81050 1389. RY ( 7) C 30 328. 0.00015 3.71159 1686. RY ( 3) H 38 329. 0.00015 1.29635 1748. RY ( 7) S 40 330. 0.00014 4.35365 1327. RY ( 3) H 28 331. 0.00014 4.48330 1547. RY ( 3) H 34 332. 0.00013 3.27041 620. RY ( 8) N 9 333. 0.00013 3.41938 671. RY ( 7) C 10 334. 0.00014 4.59402 829. RY ( 3) H 14 335. 0.00014 2.78047 889. RY ( 5) C 16 336. 0.00014 3.70121 939. RY ( 3) H 17 337. 0.00014 2.82193 1028. RY ( 5) C 20 338. 0.00013 1.57149 342. RY ( 8) S 4 339. 0.00013 1.58373 403. RY ( 8) S 5 340. 0.00013 3.24815 518. RY (10) N 7 341. 0.00013 2.30043 1328. RY ( 4) H 28 342. 0.00013 4.30166 1356. RY ( 3) H 29 343. 0.00013 4.34516 858. RY ( 3) H 15 344. 0.00013 4.38290 1246. RY ( 3) H 26 345. 0.00013 4.36035 1576. RY ( 3) H 35 346. 0.00013 3.30404 465. RY ( 9) N 6 347. 0.00012 2.22718 830. RY ( 4) H 14 348. 0.00012 4.44739 748. RY ( 3) H 12 349. 0.00012 4.40992 1466. RY ( 3) H 32 350. 0.00012 2.29887 1548. RY ( 4) H 34 351. 0.00012 4.07801 1136. RY ( 3) H 23 352. 0.00012 4.35020 1657. RY ( 3) H 37 353. 0.00012 3.03756 621. RY ( 9) N 9 354. 0.00012 2.52506 1607. RY ( 5) C 36 355. 0.00012 4.35645 997. RY ( 3) H 19 356. 0.00011 2.05892 160. RY (19)Mo 1 357. 0.00011 4.02931 466. RY (10) N 6 358. 0.00011 3.22850 1108. RY ( 4) H 22 359. 0.00011 4.00304 622. RY (10) N 9 360. 0.00011 1.76103 1029. RY ( 6) C 20 361. 0.00010 2.34485 565. RY ( 5) O 8 362. 0.00010 4.39680 1280. RY ( 8) C 27 363. 0.00010 3.08895 161. RY (20)Mo 1 364. 0.00009 2.12089 222. RY (10) S 2 365. 0.00009 2.43117 1357. RY ( 4) H 29 366. 0.00009 2.59705 859. RY ( 4) H 15 367. 0.00009 2.82088 1390. RY ( 8) C 30 368. 0.00009 2.39558 1749. RY ( 8) S 40 369. 0.00009 3.19164 162. RY (21)Mo 1 370. 0.00009 2.44109 672. RY ( 8) C 10 371. 0.00009 4.32425 782. RY ( 8) C 13 372. 0.00009 2.86746 1079. RY ( 4) H 21 373. 0.00009 2.46921 1577. RY ( 4) H 35 374. 0.00009 3.06733 1170. RY ( 8) C 24 375. 0.00008 2.09323 283. RY (10) S 3 376. 0.00008 4.26489 623. RY (11) N 9 377. 0.00008 3.93153 467. RY (11) N 6 378. 0.00008 3.23528 673. RY ( 9) C 10 379. 0.00008 3.43301 1281. RY ( 9) C 27 380. 0.00008 2.95213 1171. RY ( 9) C 24 381. 0.00008 1.91281 1608. RY ( 6) C 36 382. 0.00008 4.79656 519. RY (11) N 7 383. 0.00008 1.84305 284. RY (11) S 3 384. 0.00008 1.82310 890. RY ( 6) C 16 385. 0.00008 2.09380 1438. RY ( 4) H 31 386. 0.00008 3.97516 1500. RY ( 8) C 33 387. 0.00008 4.39380 1501. RY ( 9) C 33 388. 0.00007 2.66070 163. RY (22)Mo 1 389. 0.00007 2.82672 674. RY (10) C 10 390. 0.00007 2.76305 1030. RY ( 7) C 20 391. 0.00007 2.18866 1247. RY ( 4) H 26 392. 0.00007 2.85314 1391. RY ( 9) C 30 393. 0.00007 3.73945 164. RY (23)Mo 1 394. 0.00007 1.96510 223. RY (11) S 2 395. 0.00007 1.53452 1218. RY ( 4) H 25 396. 0.00007 2.56831 1609. RY ( 7) C 36 397. 0.00007 4.00716 783. RY ( 9) C 13 398. 0.00007 4.19346 468. RY (12) N 6 399. 0.00007 2.38947 1031. RY ( 8) C 20 400. 0.00007 2.44951 1080. RY ( 5) H 21 401. 0.00007 3.52343 1392. RY (10) C 30 402. 0.00007 1.48885 1687. RY ( 4) H 38 403. 0.00007 1.55870 1750. RY ( 9) S 40 404. 0.00007 2.04904 749. RY ( 4) H 12 405. 0.00006 1.85581 224. RY (12) S 2 406. 0.00006 3.93088 520. RY (12) N 7 407. 0.00006 2.11405 720. RY ( 4) H 11 408. 0.00006 1.91607 940. RY ( 4) H 17 409. 0.00007 2.14439 1467. RY ( 4) H 32 410. 0.00006 2.82682 1688. RY ( 5) H 38 411. 0.00006 2.68146 969. RY ( 4) H 18 412. 0.00006 2.22998 566. RY ( 6) O 8 413. 0.00006 3.76909 891. RY ( 7) C 16 414. 0.00006 2.81564 1716. RY ( 4) H 39 415. 0.00006 2.02261 285. RY (12) S 3 416. 0.00006 4.77085 624. RY (12) N 9 417. 0.00006 1.40745 1751. RY (10) S 40 418. 0.00005 1.91683 343. RY ( 9) S 4 419. 0.00006 2.13160 892. RY ( 8) C 16 420. 0.00006 4.09900 1172. RY (10) C 24 421. 0.00005 4.11267 1282. RY (10) C 27 422. 0.00005 2.09633 286. RY (13) S 3 423. 0.00005 1.52220 1137. RY ( 4) H 23 424. 0.00005 3.72202 1502. RY (10) C 33 425. 0.00005 2.17077 567. RY ( 7) O 8 426. 0.00005 2.60627 941. RY ( 5) H 17 427. 0.00005 2.25376 225. RY (13) S 2 428. 0.00005 3.09947 1219. RY ( 5) H 25 429. 0.00005 4.80965 521. RY (13) N 7 430. 0.00005 4.05681 721. RY ( 5) H 11 431. 0.00005 3.26936 1610. RY ( 8) C 36 432. 0.00005 1.51602 1658. RY ( 4) H 37 433. 0.00005 3.41843 1109. RY ( 5) H 22 434. 0.00005 5.74681 469. RY (13) N 6 435. 0.00005 3.81849 675. RY (11) C 10 436. 0.00005 1.46472 998. RY ( 4) H 19 437. 0.00005 3.62552 1032. RY ( 9) C 20 438. 0.00005 1.97778 404. RY ( 9) S 5 439. 0.00005 4.45126 784. RY (10) C 13 440. 0.00005 1.95397 970. RY ( 5) H 18 441. 0.00004 3.46916 1283. RY (11) C 27 442. 0.00004 3.26182 1393. RY (11) C 30 443. 0.00004 4.19148 165. RY (24)Mo 1 444. 0.00004 1.79246 568. RY ( 8) O 8 445. 0.00004 5.17747 625. RY (13) N 9 446. 0.00004 2.42957 1138. RY ( 5) H 23 447. 0.00004 3.41599 1394. RY (12) C 30 448. 0.00004 3.21300 1549. RY ( 5) H 34 449. 0.00004 5.94791 166. RY (25)Mo 1 450. 0.00004 2.53156 750. RY ( 5) H 12 451. 0.00004 4.50591 522. RY (14) N 7 452. 0.00004 3.35556 831. RY ( 5) H 14 453. 0.00004 4.77034 1110. RY ( 6) H 22 454. 0.00004 3.26522 1173. RY (11) C 24 455. 0.00004 3.45857 1329. RY ( 5) H 28 456. 0.00004 4.43872 1439. RY ( 5) H 31 457. 0.00004 4.46602 1440. RY ( 6) H 31 458. 0.00004 2.36747 1468. RY ( 5) H 32 459. 0.00004 3.78023 1717. RY ( 5) H 39 460. 0.00004 2.12717 344. RY (10) S 4 461. 0.00004 4.76714 470. RY (14) N 6 462. 0.00004 4.59829 722. RY ( 6) H 11 463. 0.00004 3.03386 785. RY (11) C 13 464. 0.00004 2.54684 1248. RY ( 5) H 26 465. 0.00003 2.95742 167. RY (26)Mo 1 466. 0.00003 4.91668 1220. RY ( 6) H 25 467. 0.00004 3.78550 1503. RY (11) C 33 468. 0.00004 2.56184 1611. RY ( 9) C 36 469. 0.00003 2.58914 226. RY (14) S 2 470. 0.00003 3.01903 569. RY ( 9) O 8 471. 0.00003 3.31150 786. RY (12) C 13 472. 0.00003 2.44171 893. RY ( 9) C 16 473. 0.00003 3.69460 1284. RY (12) C 27 474. 0.00003 3.49051 971. RY ( 6) H 18 475. 0.00003 3.13444 1358. RY ( 5) H 29 476. 0.00003 2.71717 1504. RY (12) C 33 477. 0.00003 2.25127 405. RY (10) S 5 478. 0.00003 4.02095 676. RY (12) C 10 479. 0.00003 2.89431 1659. RY ( 5) H 37 480. 0.00003 3.00399 168. RY (27)Mo 1 481. 0.00003 3.05377 860. RY ( 5) H 15 482. 0.00003 2.06436 287. RY (14) S 3 483. 0.00003 4.10076 626. RY (14) N 9 484. 0.00003 2.94087 999. RY ( 5) H 19 485. 0.00003 3.35048 894. RY (10) C 16 486. 0.00003 3.25769 1033. RY (10) C 20 487. 0.00003 3.47088 1578. RY ( 5) H 35 488. 0.00003 2.84313 169. RY (28)Mo 1 489. 0.00003 2.04380 227. RY (15) S 2 490. 0.00003 5.08925 471. RY (15) N 6 491. 0.00003 6.05306 523. RY (15) N 7 492. 0.00003 2.77175 677. RY (13) C 10 493. 0.00003 5.30637 723. RY ( 7) H 11 494. 0.00003 3.55282 1174. RY (12) C 24 495. 0.00003 2.98529 288. RY (15) S 3 496. 0.00003 4.60886 1441. RY ( 7) H 31 497. 0.00003 2.95845 1612. RY (10) C 36 498. 0.00003 3.98681 1718. RY ( 6) H 39 499. 0.00002 5.61422 942. RY ( 6) H 17 500. 0.00002 4.55299 1111. RY ( 7) H 22 501. 0.00002 2.91365 170. RY (29)Mo 1 502. 0.00002 2.16527 787. RY (13) C 13 503. 0.00002 4.43519 1081. RY ( 6) H 21 504. 0.00002 3.22899 1175. RY (13) C 24 505. 0.00002 6.13869 1221. RY ( 7) H 25 506. 0.00002 3.34068 1285. RY (13) C 27 507. 0.00002 3.32046 1395. RY (13) C 30 508. 0.00002 3.60952 1505. RY (13) C 33 509. 0.00002 2.20982 406. RY (11) S 5 510. 0.00002 3.15394 570. RY (10) O 8 511. 0.00002 3.56762 1176. RY (14) C 24 512. 0.00002 3.80850 1689. RY ( 6) H 38 513. 0.00002 4.47875 171. RY (30)Mo 1 514. 0.00002 2.11427 228. RY (16) S 2 515. 0.00002 2.06327 345. RY (11) S 4 516. 0.00002 2.02741 346. RY (12) S 4 517. 0.00002 4.66396 524. RY (16) N 7 518. 0.00002 3.24596 678. RY (14) C 10 519. 0.00002 5.23441 627. RY (15) N 9 520. 0.00002 5.34319 724. RY ( 8) H 11 521. 0.00002 4.31808 832. RY ( 6) H 14 522. 0.00002 2.50233 895. RY (11) C 16 523. 0.00002 4.46613 1330. RY ( 6) H 28 524. 0.00002 2.84227 1613. RY (11) C 36 525. 0.00002 1.20781 1752. RY (11) S 40 526. 0.00002 3.22634 172. RY (31)Mo 1 527. 0.00002 1.83728 289. RY (16) S 3 528. 0.00002 4.16517 788. RY (14) C 13 529. 0.00002 3.40012 896. RY (12) C 16 530. 0.00002 4.24035 943. RY ( 7) H 17 531. 0.00002 2.85709 1034. RY (11) C 20 532. 0.00002 2.34035 751. RY ( 6) H 12 533. 0.00002 4.64276 833. RY ( 7) H 14 534. 0.00002 5.52997 1082. RY ( 7) H 21 535. 0.00002 3.68719 1177. RY (15) C 24 536. 0.00002 4.87645 1222. RY ( 8) H 25 537. 0.00002 2.73736 1286. RY (14) C 27 538. 0.00002 3.80426 1396. RY (14) C 30 539. 0.00002 5.55736 1442. RY ( 8) H 31 540. 0.00002 4.51127 1550. RY ( 6) H 34 541. 0.00002 2.43616 1469. RY ( 6) H 32 542. 0.00002 3.13667 1506. RY (14) C 33 543. 0.00002 4.42422 1719. RY ( 7) H 39 544. 0.00001 3.17565 173. RY (32)Mo 1 545. 0.00001 3.98330 174. RY (33)Mo 1 546. 0.00001 3.02765 175. RY (34)Mo 1 547. 0.00001 2.62558 229. RY (17) S 2 548. 0.00001 2.92223 290. RY (17) S 3 549. 0.00001 1.86167 407. RY (12) S 5 550. 0.00001 5.73831 472. RY (16) N 6 551. 0.00001 5.32413 525. RY (17) N 7 552. 0.00001 3.59312 789. RY (15) C 13 553. 0.00002 4.79600 861. RY ( 6) H 15 554. 0.00002 2.82615 1249. RY ( 6) H 26 555. 0.00002 4.81649 1331. RY ( 7) H 28 556. 0.00002 4.80781 1551. RY ( 7) H 34 557. 0.00001 2.92738 897. RY (13) C 16 558. 0.00001 2.60818 1035. RY (12) C 20 559. 0.00001 4.88028 176. RY (35)Mo 1 560. 0.00001 3.06666 291. RY (18) S 3 561. 0.00001 3.63271 571. RY (11) O 8 562. 0.00001 5.35749 572. RY (12) O 8 563. 0.00001 5.96848 628. RY (16) N 9 564. 0.00001 3.78021 679. RY (15) C 10 565. 0.00001 4.38303 972. RY ( 7) H 18 566. 0.00001 2.28311 1036. RY (13) C 20 567. 0.00001 4.05937 1287. RY (15) C 27 568. 0.00002 3.67527 1507. RY (15) C 33 569. 0.00002 3.04236 1614. RY (12) C 36 570. 0.00001 2.79066 177. RY (36)Mo 1 571. 0.00001 3.11648 230. RY (18) S 2 572. 0.00001 6.08154 473. RY (17) N 6 573. 0.00001 3.75290 573. RY (13) O 8 574. 0.00001 5.12552 725. RY ( 9) H 11 575. 0.00001 6.10637 752. RY ( 7) H 12 576. 0.00001 5.49026 834. RY ( 8) H 14 577. 0.00001 2.24065 1000. RY ( 6) H 19 578. 0.00001 4.18050 1112. RY ( 8) H 22 579. 0.00001 2.14309 1139. RY ( 6) H 23 580. 0.00001 5.35856 1223. RY ( 9) H 25 581. 0.00001 3.21355 1178. RY (16) C 24 582. 0.00001 5.72374 1250. RY ( 7) H 26 583. 0.00001 5.42863 1332. RY ( 8) H 28 584. 0.00001 4.88571 1359. RY ( 6) H 29 585. 0.00001 4.69950 1579. RY ( 6) H 35 586. 0.00001 4.84717 1443. RY ( 9) H 31 587. 0.00001 3.34688 1615. RY (13) C 36 588. 0.00001 2.39875 1660. RY ( 6) H 37 589. 0.00001 3.72643 178. RY (37)Mo 1 590. 0.00001 3.10420 231. RY (19) S 2 591. 0.00001 1.99173 347. RY (13) S 4 592. 0.00001 2.20872 408. RY (13) S 5 593. 0.00001 6.31394 474. RY (18) N 6 594. 0.00001 6.53905 629. RY (17) N 9 595. 0.00001 4.93404 862. RY ( 7) H 15 596. 0.00001 2.74742 292. RY (19) S 3 597. 0.00001 7.99830 526. RY (18) N 7 598. 0.00001 3.25205 179. RY (38)Mo 1 599. 0.00001 3.21376 232. RY (20) S 2 600. 0.00000 9.28687 180. RY (39)Mo 1 601. 0.00000 6.96746 181. RY (40)Mo 1 602. 0.00000 15.84499 182. RY (41)Mo 1 603. 0.00000 5.20731 183. RY (42)Mo 1 604. 0.00000 4.55784 184. RY (43)Mo 1 605. 0.00000 6.76020 185. RY (44)Mo 1 606. 0.00000 7.90699 186. RY (45)Mo 1 607. 0.00000 7.50620 187. RY (46)Mo 1 608. 0.00000 6.66062 188. RY (47)Mo 1 609. 0.00000 5.14784 189. RY (48)Mo 1 610. 0.00000 4.91832 190. RY (49)Mo 1 611. 0.00000 9.36151 191. RY (50)Mo 1 612. 0.00000 8.19536 192. RY (51)Mo 1 613. 0.00000 3.63648 193. RY (52)Mo 1 614. 0.00000 4.53292 194. RY (53)Mo 1 615. 0.00000 4.07559 195. RY (54)Mo 1 616. 0.00000 5.33015 196. RY (55)Mo 1 617. 0.00000 4.55188 197. RY (56)Mo 1 618. 0.00000 3.52664 198. RY (57)Mo 1 619. 0.00000 3.80521 199. RY (58)Mo 1 620. 0.00000 2.83308 200. RY (59)Mo 1 621. 0.00000 3.07331 201. RY (60)Mo 1 622. 0.00000 3.42731 202. RY (61)Mo 1 623. 0.00000 3.14474 203. RY (62)Mo 1 624. 0.00000 4.32884 204. RY (63)Mo 1 625. 0.00000 3.45052 205. RY (64)Mo 1 626. 0.00000 3.16753 206. RY (65)Mo 1 627. 0.00001 3.78026 207. RY (66)Mo 1 628. 0.00001 4.55443 208. RY (67)Mo 1 629. 0.00001 2.81380 233. RY (21) S 2 630. 0.00001 2.79480 293. RY (20) S 3 631. 0.00001 2.44276 294. RY (21) S 3 632. 0.00001 6.68068 475. RY (19) N 6 633. 0.00001 5.84779 527. RY (19) N 7 634. 0.00001 6.05259 574. RY (14) O 8 635. 0.00001 4.78036 575. RY (15) O 8 636. 0.00000 14.05772 209. RY (68)Mo 1 637. 0.00000 16.05942 210. RY (69)Mo 1 638. 0.00000 5.89077 211. RY (70)Mo 1 639. 0.00000 4.32287 212. RY (71)Mo 1 640. 0.00000 4.58418 234. RY (22) S 2 641. 0.00000 4.16292 235. RY (23) S 2 642. 0.00000 5.91026 236. RY (24) S 2 643. 0.00000 4.32059 237. RY (25) S 2 644. 0.00000 4.44402 238. 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RY (18) H 34 1631. 0.00000 7.23357 1563. RY (19) H 34 1632. 0.00000 8.23310 1564. RY (20) H 34 1633. 0.00000 6.55197 1565. RY (21) H 34 1634. 0.00000 8.48311 1566. RY (22) H 34 1635. 0.00000 9.05875 1567. RY (23) H 34 1636. 0.00000 8.72231 1568. RY (24) H 34 1637. 0.00000 9.17293 1569. RY (25) H 34 1638. 0.00000 7.71550 1570. RY (26) H 34 1639. 0.00000 6.91473 1571. RY (27) H 34 1640. 0.00000 7.58713 1572. RY (28) H 34 1641. 0.00000 7.93970 1573. RY (29) H 34 1642. 0.00000 6.12197 1585. RY (12) H 35 1643. 0.00000 7.31878 1586. RY (13) H 35 1644. 0.00000 6.97164 1587. RY (14) H 35 1645. 0.00000 7.78848 1588. RY (15) H 35 1646. 0.00000 7.41949 1589. RY (16) H 35 1647. 0.00000 7.54196 1590. RY (17) H 35 1648. 0.00000 5.69421 1591. RY (18) H 35 1649. 0.00000 6.57597 1592. RY (19) H 35 1650. 0.00000 5.34255 1593. RY (20) H 35 1651. 0.00000 5.60692 1594. RY (21) H 35 1652. 0.00000 9.97332 1595. RY (22) H 35 1653. 0.00000 9.45965 1596. RY (23) H 35 1654. 0.00000 8.74363 1597. RY (24) H 35 1655. 0.00000 8.06721 1598. RY (25) H 35 1656. 0.00000 8.17324 1599. RY (26) H 35 1657. 0.00000 8.36606 1600. RY (27) H 35 1658. 0.00000 8.65480 1601. RY (28) H 35 1659. 0.00000 7.45470 1602. RY (29) H 35 1660. 0.00000 6.53902 1621. RY (19) C 36 1661. 0.00000 6.11074 1622. RY (20) C 36 1662. 0.00000 6.45248 1623. RY (21) C 36 1663. 0.00000 8.39765 1624. RY (22) C 36 1664. 0.00000 5.80856 1625. RY (23) C 36 1665. 0.00000 7.41247 1626. RY (24) C 36 1666. 0.00000 6.16679 1627. RY (25) C 36 1667. 0.00000 6.11520 1628. RY (26) C 36 1668. 0.00000 7.20332 1629. RY (27) C 36 1669. 0.00000 6.99514 1630. RY (28) C 36 1670. 0.00000 5.96802 1631. RY (29) C 36 1671. 0.00000 5.76316 1632. RY (30) C 36 1672. 0.00000 5.10013 1633. RY (31) C 36 1673. 0.00000 5.79191 1634. RY (32) C 36 1674. 0.00000 4.25344 1635. RY (33) C 36 1675. 0.00000 4.82383 1636. RY (34) C 36 1676. 0.00000 6.15775 1637. RY (35) C 36 1677. 0.00000 3.77460 1638. RY (36) C 36 1678. 0.00000 4.54358 1639. RY (37) C 36 1679. 0.00000 6.39836 1640. RY (38) C 36 1680. 0.00000 76.87840 1641. RY (39) C 36 1681. 0.00000 28.39068 1642. RY (40) C 36 1682. 0.00000 7.49968 1643. RY (41) C 36 1683. 0.00000 23.36086 1644. RY (42) C 36 1684. 0.00000 7.64491 1645. RY (43) C 36 1685. 0.00000 15.75303 1646. RY (44) C 36 1686. 0.00000 8.47145 1647. RY (45) C 36 1687. 0.00000 6.75206 1648. RY (46) C 36 1688. 0.00000 7.53192 1649. RY (47) C 36 1689. 0.00000 10.48016 1650. RY (48) C 36 1690. 0.00000 6.79984 1651. RY (49) C 36 1691. 0.00000 6.83533 1652. RY (50) C 36 1692. 0.00000 7.91724 1653. RY (51) C 36 1693. 0.00000 6.91932 1654. RY (52) C 36 1694. 0.00000 7.69997 1663. RY ( 9) H 37 1695. 0.00000 7.06100 1664. RY (10) H 37 1696. 0.00000 6.34232 1665. RY (11) H 37 1697. 0.00000 6.60673 1666. RY (12) H 37 1698. 0.00000 6.60137 1667. RY (13) H 37 1699. 0.00000 6.90846 1668. RY (14) H 37 1700. 0.00000 7.22396 1669. RY (15) H 37 1701. 0.00000 6.73906 1670. RY (16) H 37 1702. 0.00000 6.75099 1671. RY (17) H 37 1703. 0.00000 6.90975 1672. RY (18) H 37 1704. 0.00000 7.96220 1673. RY (19) H 37 1705. 0.00000 6.98276 1674. RY (20) H 37 1706. 0.00000 4.37158 1675. RY (21) H 37 1707. 0.00000 4.88380 1676. RY (22) H 37 1708. 0.00000 5.58497 1677. RY (23) H 37 1709. 0.00000 9.57415 1678. RY (24) H 37 1710. 0.00000 8.84294 1679. RY (25) H 37 1711. 0.00000 8.65736 1680. RY (26) H 37 1712. 0.00000 7.93124 1681. RY (27) H 37 1713. 0.00000 7.67949 1682. RY (28) H 37 1714. 0.00000 8.69246 1683. RY (29) H 37 1715. 0.00000 7.54126 1693. RY (10) H 38 1716. 0.00000 7.25907 1694. RY (11) H 38 1717. 0.00000 7.96494 1695. RY (12) H 38 1718. 0.00000 6.85471 1696. RY (13) H 38 1719. 0.00000 7.55468 1697. RY (14) H 38 1720. 0.00000 5.98282 1698. RY (15) H 38 1721. 0.00000 7.23891 1699. RY (16) H 38 1722. 0.00000 7.37977 1700. RY (17) H 38 1723. 0.00000 6.36203 1701. RY (18) H 38 1724. 0.00000 9.07262 1702. RY (19) H 38 1725. 0.00000 5.79852 1703. RY (20) H 38 1726. 0.00000 6.34876 1704. RY (21) H 38 1727. 0.00000 5.34798 1705. RY (22) H 38 1728. 0.00000 5.19922 1706. RY (23) H 38 1729. 0.00000 3.97636 1722. RY (10) H 39 1730. 0.00000 5.28190 1723. RY (11) H 39 1731. 0.00000 8.52027 1707. RY (24) H 38 1732. 0.00000 8.70422 1708. RY (25) H 38 1733. 0.00000 8.81317 1709. RY (26) H 38 1734. 0.00000 7.60224 1710. RY (27) H 38 1735. 0.00000 9.08721 1711. RY (28) H 38 1736. 0.00000 7.46239 1712. RY (29) H 38 1737. 0.00000 6.62775 1724. RY (12) H 39 1738. 0.00000 7.10566 1725. RY (13) H 39 1739. 0.00000 7.42283 1726. RY (14) H 39 1740. 0.00000 7.35206 1727. RY (15) H 39 1741. 0.00000 7.13443 1728. RY (16) H 39 1742. 0.00000 6.73530 1729. RY (17) H 39 1743. 0.00000 10.14512 1730. RY (18) H 39 1744. 0.00000 5.61958 1731. RY (19) H 39 1745. 0.00000 4.85393 1732. RY (20) H 39 1746. 0.00000 7.21579 1733. RY (21) H 39 1747. 0.00000 8.69627 1734. RY (22) H 39 1748. 0.00000 7.99968 1735. RY (23) H 39 1749. 0.00000 7.81246 1736. RY (24) H 39 1750. 0.00000 9.19684 1737. RY (25) H 39 1751. 0.00000 8.18728 1738. RY (26) H 39 1752. 0.00000 8.75751 1739. RY (27) H 39 1753. 0.00000 7.66570 1740. RY (28) H 39 1754. 0.00000 7.77071 1741. RY (29) H 39 1755. 0.00000 6.35396 1755. RY (14) S 40 1756. 0.00000 5.82961 1756. RY (15) S 40 1757. 0.00000 4.96217 1757. RY (16) S 40 1758. 0.00000 5.97346 1758. RY (17) S 40 1759. 0.00000 6.08174 1759. RY (18) S 40 1760. 0.00000 6.26078 1760. RY (19) S 40 1761. 0.00000 4.75073 1761. RY (20) S 40 1762. 0.00000 4.60951 1762. RY (21) S 40 1763. 0.00000 4.31886 1763. RY (22) S 40 1764. 0.00000 5.98987 1764. RY (23) S 40 1765. 0.00000 5.28716 1765. RY (24) S 40 1766. 0.00000 4.81891 1766. RY (25) S 40 1767. 0.00000 5.44002 1767. RY (26) S 40 1768. 0.00000 3.80715 1768. RY (27) S 40 1769. 0.00000 4.81383 1769. RY (28) S 40 1770. 0.00000 4.14122 1770. RY (29) S 40 1771. 0.00000 3.58700 1771. RY (30) S 40 1772. 0.00000 4.84520 1772. RY (31) S 40 1773. 0.00000 4.12303 1773. RY (32) S 40 1774. 0.00000 4.20339 1774. RY (33) S 40 1775. 0.00000 6.99180 1775. RY (34) S 40 1776. 0.00000 3.06834 1776. RY (35) S 40 1777. 0.00000 3.46116 1777. RY (36) S 40 1778. 0.00000 3.33342 1778. RY (37) S 40 1779. 0.00000 4.37191 1779. RY (38) S 40 1780. 0.00000 3.34896 1780. RY (39) S 40 1781. 0.00000 3.54826 1781. RY (40) S 40 1782. 0.00000 5.05218 1782. RY (41) S 40 1783. 0.00000 2.38959 1783. RY (42) S 40 1784. 0.00000 5.01164 1784. RY (43) S 40 1785. 0.00000 3.99221 1785. RY (44) S 40 1786. 0.00000 2.32017 1786. RY (45) S 40 1787. 0.00000 2.58854 1787. RY (46) S 40 1788. 0.00000 3.22524 1788. RY (47) S 40 1789. 0.00000 2.80932 1789. RY (48) S 40 1790. 0.00000 2.84034 1790. RY (49) S 40 1791. 0.00000 96.34978 1791. RY (50) S 40 1792. 0.00000 316.62010 1792. RY (51) S 40 1793. 0.00000 83.32559 1793. RY (52) S 40 1794. 0.00000 26.30553 1794. RY (53) S 40 1795. 0.00000 16.59431 1795. RY (54) S 40 1796. 0.00000 25.98758 1796. RY (55) S 40 1797. 0.00000 16.98001 1797. RY (56) S 40 1798. 0.00000 22.71186 1798. RY (57) S 40 1799. 0.00000 6.36191 1799. RY (58) S 40 1800. 0.00000 7.87190 1800. RY (59) S 40 1801. 0.00000 8.30426 1801. RY (60) S 40 1802. 0.00000 7.71933 1802. RY (61) S 40 Checkpoint orbital transformation(s) sent to host program NBO analysis completed in 84983.31 CPU seconds (12951 wall seconds) Maximum scratch memory used by NBO was 27196832 words (207.50 MB) Maximum scratch memory used by G16NBO was 6512708 words (49.69 MB) ---------- Alpha spin NAO deletions ---------- NEDA: Natural Energy Decomposition Analysis Deletion of the NAO Fock matrix elements between orbitals: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 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14211422142314241425142614271428142914301431143214331434143514361437143814391440 14411442144314441445144614471448144914501451145214531454145514561457145814591460 14611462146314641465146614671468146914701471147214731474147514761477147814791480 14811482148314841485148614871488148914901491149214931494149514961497149814991500 15011502150315041505150615071508150915101511151215131514151515161517151815191520 15211522152315241525152615271528152915301531153215331534153515361537153815391540 15411542154315441545154615471548154915501551155215531554155515561557155815591560 15611562156315641565156615671568156915701571157215731574157515761577157815791580 15811582158315841585158615871588158915901591159215931594159515961597159815991600 16011602160316041605160616071608160916101611161216131614161516161617161816191620 16211622162316241625162616271628162916301631163216331634163516361637163816391640 16411642164316441645164616471648164916501651165216531654165516561657165816591660 16611662166316641665166616671668166916701671167216731674167516761677167816791680 16811682168316841685168616871688168916901691169216931694169516961697169816991700 17011702170317041705170617071708170917101711171217131714171517161717171817191720 172117221723172417251726172717281729173017311732 and orbitals: 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 17331734173517361737173817391740174117421743174417451746174717481749175017511752 17531754175517561757175817591760176117621763176417651766176717681769177017711772 17731774177517761777177817791780178117821783178417851786178717881789179017911792 1793179417951796179717981799180018011802 Orbital occupancies: Orbital No deletions This deletion Change ------------------------------------------------------------------------------ 1. Mo 1( 4s ) 0.99996 0.99997 0.00001 2. Mo 1( 5s ) 0.14592 0.06935 -0.07657 3. Mo 1( 6s ) 0.00174 0.00029 -0.00145 4. Mo 1( 9s ) 0.00074 0.00031 -0.00043 5. Mo 1( 8s ) 0.00009 0.00012 0.00002 6. Mo 1( 7s ) 0.00002 0.00002 0.00001 7. Mo 1(10s ) 0.00000 0.00000 0.00000 8. Mo 1( 4px) 0.99988 0.99989 0.00001 9. Mo 1( 6px) 0.00254 0.00092 -0.00162 10. Mo 1( 8px) 0.00023 0.00005 -0.00018 11. Mo 1( 5px) 0.00037 0.00010 -0.00027 12. Mo 1( 7px) 0.00002 0.00002 0.00000 13. Mo 1( 4py) 0.99985 0.99994 0.00009 14. Mo 1( 6py) 0.00189 0.00374 0.00185 15. Mo 1( 8py) 0.00026 0.00014 -0.00012 16. Mo 1( 5py) 0.00007 0.00062 0.00055 17. Mo 1( 7py) 0.00002 0.00007 0.00005 18. Mo 1( 4pz) 0.99914 0.99913 -0.00001 19. Mo 1( 6pz) 0.00150 0.00110 -0.00040 20. Mo 1( 8pz) 0.00067 0.00036 -0.00031 21. Mo 1( 5pz) 0.00017 0.00013 -0.00004 22. Mo 1( 7pz) 0.00001 0.00001 0.00000 23. Mo 1( 4d1) 0.38243 0.96919 0.58677 24. Mo 1( 5d1) 0.00583 0.00216 -0.00368 25. Mo 1( 6d1) 0.00013 0.00003 -0.00010 26. Mo 1( 7d1) 0.00001 0.00003 0.00002 27. Mo 1( 4d2) 0.36599 0.31879 -0.04720 28. Mo 1( 5d2) 0.00351 0.00336 -0.00015 29. Mo 1( 6d2) 0.00015 0.00011 -0.00004 30. Mo 1( 7d2) 0.00002 0.00001 0.00000 31. Mo 1( 4d3) 0.40289 0.93710 0.53421 32. Mo 1( 5d3) 0.00248 0.02196 0.01948 33. Mo 1( 6d3) 0.00017 0.00090 0.00073 34. Mo 1( 7d3) 0.00002 0.00003 0.00001 35. Mo 1( 4d4) 0.88755 0.97738 0.08983 36. Mo 1( 5d4) 0.00353 0.00146 -0.00207 37. Mo 1( 6d4) 0.00019 0.00004 -0.00015 38. Mo 1( 7d4) 0.00004 0.00003 -0.00001 39. Mo 1( 4d5) 0.34322 0.30231 -0.04090 40. Mo 1( 5d5) 0.01152 0.00914 -0.00238 41. Mo 1( 6d5) 0.00021 0.00015 -0.00006 42. Mo 1( 7d5) 0.00005 0.00003 -0.00002 43. Mo 1( 5f1) 0.00044 0.00027 -0.00017 44. Mo 1( 4f1) 0.00098 0.00075 -0.00023 45. Mo 1( 6f1) 0.00001 0.00001 0.00000 46. Mo 1( 5f2) 0.00051 0.00047 -0.00004 47. Mo 1( 4f2) 0.00058 0.00041 -0.00018 48. Mo 1( 6f2) 0.00001 0.00001 0.00000 49. Mo 1( 5f3) 0.00044 0.00043 -0.00001 50. Mo 1( 4f3) 0.00058 0.00080 0.00022 51. Mo 1( 6f3) 0.00001 0.00001 0.00000 52. Mo 1( 5f4) 0.00086 0.00042 -0.00043 53. Mo 1( 4f4) 0.00018 0.00010 -0.00008 54. Mo 1( 6f4) 0.00000 0.00000 0.00000 55. Mo 1( 5f5) 0.00051 0.00028 -0.00023 56. Mo 1( 4f5) 0.00036 0.00005 -0.00031 57. Mo 1( 6f5) 0.00000 0.00000 0.00000 58. Mo 1( 5f6) 0.00041 0.00020 -0.00021 59. Mo 1( 4f6) 0.00029 0.00007 -0.00021 60. Mo 1( 6f6) 0.00001 0.00001 0.00000 61. Mo 1( 5f7) 0.00043 0.00027 -0.00016 62. Mo 1( 4f7) 0.00019 0.00008 -0.00011 63. Mo 1( 6f7) 0.00001 0.00001 0.00000 64. Mo 1( 5g1) 0.00021 0.00013 -0.00008 65. Mo 1( 6g1) 0.00004 0.00003 0.00000 66. Mo 1( 5g2) 0.00007 0.00004 -0.00003 67. Mo 1( 6g2) 0.00004 0.00003 0.00000 68. Mo 1( 5g3) 0.00013 0.00006 -0.00008 69. Mo 1( 6g3) 0.00003 0.00003 0.00000 70. Mo 1( 5g4) 0.00017 0.00006 -0.00011 71. Mo 1( 6g4) 0.00000 0.00000 0.00000 72. Mo 1( 5g5) 0.00022 0.00015 -0.00007 73. Mo 1( 6g5) 0.00000 0.00002 0.00002 74. Mo 1( 5g6) 0.00017 0.00002 -0.00016 75. Mo 1( 6g6) 0.00000 0.00000 0.00000 76. Mo 1( 5g7) 0.00006 0.00003 -0.00002 77. Mo 1( 6g7) 0.00000 0.00000 0.00000 78. Mo 1( 5g8) 0.00050 0.00009 -0.00040 79. Mo 1( 6g8) 0.00001 0.00000 0.00000 80. Mo 1( 5g9) 0.00010 0.00003 -0.00007 81. Mo 1( 6g9) 0.00001 0.00000 0.00000 82. S 2( 1s ) 1.00000 1.00000 0.00000 83. S 2( 2s ) 1.00000 1.00000 0.00000 84. S 2( 3s ) 0.88415 0.95401 0.06987 85. S 2( 4s ) 0.00400 0.00112 -0.00288 86. S 2( 5s ) 0.00003 0.00005 0.00002 87. S 2( 6s ) 0.00000 0.00001 0.00001 88. S 2( 7s ) 0.00000 0.00001 0.00001 89. S 2( 9s ) 0.00000 0.00000 0.00000 90. S 2( 8s ) 0.00000 0.00000 0.00000 91. S 2( 2px) 1.00000 1.00000 0.00000 92. S 2( 3px) 0.54345 0.53937 -0.00408 93. S 2( 4px) 0.00254 0.00144 -0.00110 94. S 2( 5px) 0.00017 0.00022 0.00005 95. S 2( 6px) 0.00001 0.00001 0.00000 96. S 2( 7px) 0.00000 0.00000 0.00000 97. S 2( 2py) 1.00000 1.00000 0.00000 98. S 2( 3py) 0.83753 0.77853 -0.05899 99. S 2( 4py) 0.00347 0.00153 -0.00194 100. S 2( 5py) 0.00015 0.00013 -0.00002 101. S 2( 6py) 0.00001 0.00001 0.00000 102. S 2( 7py) 0.00000 0.00000 0.00000 103. S 2( 2pz) 1.00000 1.00000 0.00000 104. S 2( 3pz) 0.84939 0.61530 -0.23409 105. S 2( 4pz) 0.00094 0.00072 -0.00023 106. S 2( 5pz) 0.00008 0.00004 -0.00004 107. S 2( 6pz) 0.00001 0.00001 0.00000 108. S 2( 7pz) 0.00000 0.00000 0.00000 109. S 2( 3d1) 0.00356 0.00086 -0.00270 110. S 2( 4d1) 0.00045 0.00027 -0.00018 111. S 2( 5d1) 0.00001 0.00000 -0.00001 112. S 2( 6d1) 0.00000 0.00000 0.00000 113. S 2( 3d2) 0.00230 0.00131 -0.00099 114. S 2( 4d2) 0.00013 0.00011 -0.00002 115. S 2( 5d2) 0.00000 0.00000 0.00000 116. S 2( 6d2) 0.00000 0.00000 0.00000 117. S 2( 3d3) 0.00089 0.00033 -0.00056 118. S 2( 4d3) 0.00012 0.00009 -0.00002 119. S 2( 5d3) 0.00000 0.00000 0.00000 120. S 2( 6d3) 0.00000 0.00000 0.00000 121. S 2( 3d4) 0.00475 0.00096 -0.00380 122. S 2( 4d4) 0.00046 0.00051 0.00005 123. S 2( 5d4) 0.00000 0.00001 0.00000 124. S 2( 6d4) 0.00000 0.00000 0.00000 125. S 2( 3d5) 0.00200 0.00098 -0.00102 126. S 2( 4d5) 0.00032 0.00013 -0.00019 127. S 2( 5d5) 0.00001 0.00001 0.00000 128. S 2( 6d5) 0.00000 0.00000 0.00000 129. S 2( 4f1) 0.00033 0.00024 -0.00009 130. S 2( 5f1) 0.00001 0.00000 0.00000 131. S 2( 4f2) 0.00038 0.00037 -0.00001 132. S 2( 5f2) 0.00001 0.00001 -0.00001 133. S 2( 4f3) 0.00011 0.00003 -0.00008 134. S 2( 5f3) 0.00001 0.00000 0.00000 135. S 2( 4f4) 0.00019 0.00021 0.00002 136. S 2( 5f4) 0.00001 0.00001 -0.00001 137. S 2( 4f5) 0.00012 0.00008 -0.00004 138. S 2( 5f5) 0.00001 0.00000 -0.00001 139. S 2( 4f6) 0.00037 0.00035 -0.00002 140. S 2( 5f6) 0.00002 0.00001 -0.00001 141. S 2( 4f7) 0.00017 0.00016 -0.00001 142. S 2( 5f7) 0.00005 0.00001 -0.00004 143. S 2( 5g1) 0.00000 0.00000 0.00000 144. S 2( 5g2) 0.00001 0.00001 0.00000 145. S 2( 5g3) 0.00000 0.00000 0.00000 146. S 2( 5g4) 0.00001 0.00001 0.00000 147. S 2( 5g5) 0.00001 0.00000 0.00000 148. S 2( 5g6) 0.00001 0.00001 0.00000 149. S 2( 5g7) 0.00001 0.00000 0.00000 150. S 2( 5g8) 0.00002 0.00001 -0.00001 151. S 2( 5g9) 0.00002 0.00001 -0.00001 152. S 3( 1s ) 1.00000 1.00000 0.00000 153. S 3( 2s ) 1.00000 1.00000 0.00000 154. S 3( 3s ) 0.88532 0.95490 0.06958 155. S 3( 4s ) 0.00432 0.00121 -0.00311 156. S 3( 5s ) 0.00003 0.00005 0.00002 157. S 3( 6s ) 0.00000 0.00001 0.00001 158. S 3( 7s ) 0.00000 0.00001 0.00001 159. S 3( 9s ) 0.00000 0.00000 0.00000 160. S 3( 8s ) 0.00000 0.00000 0.00000 161. S 3( 2px) 1.00000 1.00000 0.00000 162. S 3( 3px) 0.53721 0.53969 0.00249 163. S 3( 4px) 0.00260 0.00152 -0.00108 164. S 3( 5px) 0.00018 0.00023 0.00004 165. S 3( 6px) 0.00001 0.00001 0.00000 166. S 3( 7px) 0.00000 0.00000 0.00000 167. S 3( 2py) 1.00000 1.00000 0.00000 168. S 3( 3py) 0.83776 0.77659 -0.06117 169. S 3( 4py) 0.00334 0.00146 -0.00187 170. S 3( 5py) 0.00015 0.00012 -0.00003 171. S 3( 6py) 0.00001 0.00001 0.00000 172. S 3( 7py) 0.00000 0.00000 0.00000 173. S 3( 2pz) 1.00000 1.00000 0.00000 174. S 3( 3pz) 0.85539 0.60718 -0.24821 175. S 3( 4pz) 0.00098 0.00074 -0.00024 176. S 3( 5pz) 0.00008 0.00004 -0.00004 177. S 3( 6pz) 0.00001 0.00000 0.00000 178. S 3( 7pz) 0.00000 0.00000 0.00000 179. S 3( 3d1) 0.00349 0.00090 -0.00258 180. S 3( 4d1) 0.00044 0.00027 -0.00017 181. S 3( 5d1) 0.00001 0.00000 -0.00001 182. S 3( 6d1) 0.00000 0.00000 0.00000 183. S 3( 3d2) 0.00214 0.00124 -0.00091 184. S 3( 4d2) 0.00013 0.00011 -0.00002 185. S 3( 5d2) 0.00000 0.00000 0.00000 186. S 3( 6d2) 0.00000 0.00000 0.00000 187. S 3( 3d3) 0.00091 0.00030 -0.00061 188. S 3( 4d3) 0.00013 0.00010 -0.00003 189. S 3( 5d3) 0.00000 0.00000 0.00000 190. S 3( 6d3) 0.00000 0.00000 0.00000 191. S 3( 3d4) 0.00473 0.00100 -0.00373 192. S 3( 4d4) 0.00048 0.00049 0.00001 193. S 3( 5d4) 0.00000 0.00001 0.00000 194. S 3( 6d4) 0.00000 0.00000 0.00000 195. S 3( 3d5) 0.00207 0.00107 -0.00100 196. S 3( 4d5) 0.00033 0.00013 -0.00020 197. S 3( 5d5) 0.00001 0.00000 0.00000 198. S 3( 6d5) 0.00000 0.00000 0.00000 199. S 3( 4f1) 0.00032 0.00022 -0.00010 200. S 3( 5f1) 0.00001 0.00000 0.00000 201. S 3( 4f2) 0.00039 0.00036 -0.00003 202. S 3( 5f2) 0.00001 0.00001 -0.00001 203. S 3( 4f3) 0.00011 0.00003 -0.00008 204. S 3( 5f3) 0.00001 0.00000 0.00000 205. S 3( 4f4) 0.00018 0.00020 0.00002 206. S 3( 5f4) 0.00001 0.00001 -0.00001 207. S 3( 4f5) 0.00011 0.00007 -0.00004 208. S 3( 5f5) 0.00001 0.00000 -0.00001 209. S 3( 4f6) 0.00037 0.00035 -0.00002 210. S 3( 5f6) 0.00002 0.00001 -0.00001 211. S 3( 4f7) 0.00018 0.00017 -0.00001 212. S 3( 5f7) 0.00005 0.00001 -0.00004 213. S 3( 5g1) 0.00001 0.00000 0.00000 214. S 3( 5g2) 0.00001 0.00001 0.00000 215. S 3( 5g3) 0.00000 0.00000 0.00000 216. S 3( 5g4) 0.00001 0.00001 0.00000 217. S 3( 5g5) 0.00001 0.00000 0.00000 218. S 3( 5g6) 0.00001 0.00001 -0.00001 219. S 3( 5g7) 0.00001 0.00000 0.00000 220. S 3( 5g8) 0.00002 0.00001 -0.00001 221. S 3( 5g9) 0.00002 0.00001 -0.00001 222. S 4( 1s ) 1.00000 1.00000 0.00000 223. S 4( 2s ) 1.00000 1.00000 0.00000 224. S 4( 3s ) 0.89369 0.89377 0.00008 225. S 4( 4s ) 0.00200 0.00117 -0.00084 226. S 4( 6s ) 0.00003 0.00002 -0.00001 227. S 4( 5s ) 0.00000 0.00000 0.00000 228. S 4( 7s ) 0.00000 0.00000 0.00000 229. S 4( 8s ) 0.00000 0.00000 0.00000 230. S 4( 9s ) 0.00000 0.00000 0.00000 231. S 4( 2px) 1.00000 1.00000 0.00000 232. S 4( 3px) 0.58457 0.55069 -0.03388 233. S 4( 4px) 0.00180 0.00161 -0.00019 234. S 4( 5px) 0.00012 0.00013 0.00000 235. S 4( 6px) 0.00001 0.00000 0.00000 236. S 4( 7px) 0.00000 0.00000 0.00000 237. S 4( 2py) 1.00000 1.00000 0.00000 238. S 4( 3py) 0.70991 0.56401 -0.14590 239. S 4( 4py) 0.00229 0.00119 -0.00110 240. S 4( 5py) 0.00012 0.00010 -0.00003 241. S 4( 6py) 0.00000 0.00000 0.00000 242. S 4( 7py) 0.00000 0.00000 0.00000 243. S 4( 2pz) 1.00000 1.00000 0.00000 244. S 4( 3pz) 0.80953 0.58427 -0.22527 245. S 4( 4pz) 0.00169 0.00039 -0.00130 246. S 4( 5pz) 0.00011 0.00010 -0.00001 247. S 4( 6pz) 0.00000 0.00000 0.00000 248. S 4( 7pz) 0.00000 0.00000 0.00000 249. S 4( 3d1) 0.00406 0.00438 0.00033 250. S 4( 4d1) 0.00007 0.00008 0.00000 251. S 4( 5d1) 0.00000 0.00000 0.00000 252. S 4( 6d1) 0.00000 0.00000 0.00000 253. S 4( 3d2) 0.00437 0.00408 -0.00028 254. S 4( 4d2) 0.00004 0.00003 -0.00001 255. S 4( 5d2) 0.00000 0.00000 0.00000 256. S 4( 6d2) 0.00000 0.00000 0.00000 257. S 4( 3d3) 0.00500 0.00449 -0.00052 258. S 4( 4d3) 0.00006 0.00004 -0.00002 259. S 4( 5d3) 0.00000 0.00000 0.00000 260. S 4( 6d3) 0.00000 0.00000 0.00000 261. S 4( 3d4) 0.00665 0.00601 -0.00065 262. S 4( 4d4) 0.00007 0.00005 -0.00001 263. S 4( 5d4) 0.00001 0.00000 0.00000 264. S 4( 6d4) 0.00000 0.00000 0.00000 265. S 4( 3d5) 0.00345 0.00374 0.00029 266. S 4( 4d5) 0.00005 0.00005 0.00000 267. S 4( 5d5) 0.00001 0.00001 0.00000 268. S 4( 6d5) 0.00000 0.00000 0.00000 269. S 4( 4f1) 0.00023 0.00022 -0.00001 270. S 4( 5f1) 0.00001 0.00000 0.00000 271. S 4( 4f2) 0.00015 0.00015 -0.00001 272. S 4( 5f2) 0.00001 0.00001 0.00000 273. S 4( 4f3) 0.00018 0.00014 -0.00004 274. S 4( 5f3) 0.00001 0.00001 0.00000 275. S 4( 4f4) 0.00037 0.00032 -0.00005 276. S 4( 5f4) 0.00001 0.00001 0.00000 277. S 4( 4f5) 0.00025 0.00020 -0.00005 278. S 4( 5f5) 0.00001 0.00001 0.00000 279. S 4( 4f6) 0.00039 0.00030 -0.00009 280. S 4( 5f6) 0.00001 0.00001 0.00000 281. S 4( 4f7) 0.00013 0.00012 -0.00001 282. S 4( 5f7) 0.00002 0.00001 0.00000 283. S 4( 5g1) 0.00002 0.00002 0.00000 284. S 4( 5g2) 0.00002 0.00002 0.00000 285. S 4( 5g3) 0.00001 0.00001 0.00000 286. S 4( 5g4) 0.00001 0.00001 0.00000 287. S 4( 5g5) 0.00001 0.00001 0.00000 288. S 4( 5g6) 0.00003 0.00003 0.00000 289. S 4( 5g7) 0.00001 0.00001 0.00000 290. S 4( 5g8) 0.00003 0.00003 0.00000 291. S 4( 5g9) 0.00003 0.00003 0.00000 292. S 5( 1s ) 1.00000 1.00000 0.00000 293. S 5( 2s ) 1.00000 1.00000 0.00000 294. S 5( 3s ) 0.89364 0.89370 0.00006 295. S 5( 4s ) 0.00194 0.00115 -0.00079 296. S 5( 6s ) 0.00003 0.00002 -0.00001 297. S 5( 5s ) 0.00000 0.00000 0.00000 298. S 5( 7s ) 0.00000 0.00000 0.00000 299. S 5( 8s ) 0.00000 0.00000 0.00000 300. S 5( 9s ) 0.00000 0.00000 0.00000 301. S 5( 2px) 1.00000 1.00000 0.00000 302. S 5( 3px) 0.58367 0.55371 -0.02995 303. S 5( 4px) 0.00176 0.00157 -0.00018 304. S 5( 5px) 0.00012 0.00012 0.00000 305. S 5( 6px) 0.00001 0.00000 0.00000 306. S 5( 7px) 0.00000 0.00000 0.00000 307. S 5( 2py) 1.00000 1.00000 0.00000 308. S 5( 3py) 0.70727 0.56469 -0.14257 309. S 5( 4py) 0.00224 0.00119 -0.00106 310. S 5( 5py) 0.00012 0.00009 -0.00003 311. S 5( 6py) 0.00000 0.00000 0.00000 312. S 5( 7py) 0.00000 0.00000 0.00000 313. S 5( 2pz) 1.00000 1.00000 0.00000 314. S 5( 3pz) 0.81325 0.57933 -0.23392 315. S 5( 4pz) 0.00169 0.00040 -0.00130 316. S 5( 5pz) 0.00011 0.00009 -0.00001 317. S 5( 6pz) 0.00000 0.00000 0.00000 318. S 5( 7pz) 0.00000 0.00000 0.00000 319. S 5( 3d1) 0.00407 0.00441 0.00034 320. S 5( 4d1) 0.00007 0.00007 0.00000 321. S 5( 5d1) 0.00000 0.00000 0.00000 322. S 5( 6d1) 0.00000 0.00000 0.00000 323. S 5( 3d2) 0.00416 0.00388 -0.00028 324. S 5( 4d2) 0.00004 0.00003 -0.00001 325. S 5( 5d2) 0.00000 0.00000 0.00000 326. S 5( 6d2) 0.00000 0.00000 0.00000 327. S 5( 3d3) 0.00502 0.00446 -0.00056 328. S 5( 4d3) 0.00006 0.00004 -0.00002 329. S 5( 5d3) 0.00000 0.00000 0.00000 330. S 5( 6d3) 0.00000 0.00000 0.00000 331. S 5( 3d4) 0.00677 0.00608 -0.00069 332. S 5( 4d4) 0.00007 0.00005 -0.00001 333. S 5( 5d4) 0.00001 0.00000 0.00000 334. S 5( 6d4) 0.00000 0.00000 0.00000 335. S 5( 3d5) 0.00349 0.00375 0.00026 336. S 5( 4d5) 0.00005 0.00005 0.00000 337. S 5( 5d5) 0.00001 0.00001 0.00000 338. S 5( 6d5) 0.00000 0.00000 0.00000 339. S 5( 4f1) 0.00023 0.00022 -0.00001 340. S 5( 5f1) 0.00001 0.00000 0.00000 341. S 5( 4f2) 0.00018 0.00016 -0.00002 342. S 5( 5f2) 0.00001 0.00001 0.00000 343. S 5( 4f3) 0.00019 0.00014 -0.00004 344. S 5( 5f3) 0.00001 0.00001 0.00000 345. S 5( 4f4) 0.00036 0.00031 -0.00005 346. S 5( 5f4) 0.00001 0.00001 0.00000 347. S 5( 4f5) 0.00024 0.00019 -0.00005 348. S 5( 5f5) 0.00001 0.00001 0.00000 349. S 5( 4f6) 0.00039 0.00031 -0.00009 350. S 5( 5f6) 0.00001 0.00001 0.00000 351. S 5( 4f7) 0.00013 0.00012 0.00000 352. S 5( 5f7) 0.00002 0.00001 0.00000 353. S 5( 5g1) 0.00002 0.00002 0.00000 354. S 5( 5g2) 0.00002 0.00002 0.00000 355. S 5( 5g3) 0.00001 0.00001 0.00000 356. S 5( 5g4) 0.00002 0.00001 0.00000 357. S 5( 5g5) 0.00001 0.00001 0.00000 358. S 5( 5g6) 0.00003 0.00002 0.00000 359. S 5( 5g7) 0.00001 0.00001 0.00000 360. S 5( 5g8) 0.00003 0.00003 0.00000 361. S 5( 5g9) 0.00003 0.00003 0.00000 362. N 6( 1s ) 0.99999 0.99999 0.00000 363. N 6( 2s ) 0.66415 0.68126 0.01711 364. N 6( 3s ) 0.00142 0.00186 0.00044 365. N 6( 4s ) 0.00001 0.00001 0.00000 366. N 6( 5s ) 0.00000 0.00000 0.00000 367. N 6( 6s ) 0.00000 0.00000 0.00000 368. N 6( 7s ) 0.00000 0.00000 0.00000 369. N 6( 2px) 0.74213 0.75559 0.01347 370. N 6( 3px) 0.00227 0.00222 -0.00005 371. N 6( 4px) 0.00028 0.00037 0.00009 372. N 6( 5px) 0.00001 0.00001 0.00000 373. N 6( 2py) 0.71564 0.72487 0.00923 374. N 6( 3py) 0.00376 0.00316 -0.00060 375. N 6( 4py) 0.00020 0.00023 0.00003 376. N 6( 5py) 0.00001 0.00001 0.00000 377. N 6( 2pz) 0.63614 0.63608 -0.00006 378. N 6( 3pz) 0.00290 0.00245 -0.00045 379. N 6( 4pz) 0.00022 0.00021 -0.00002 380. N 6( 5pz) 0.00001 0.00001 0.00000 381. N 6( 3d1) 0.00040 0.00045 0.00006 382. N 6( 4d1) 0.00015 0.00017 0.00002 383. N 6( 5d1) 0.00000 0.00000 0.00000 384. N 6( 3d2) 0.00025 0.00025 0.00001 385. N 6( 4d2) 0.00024 0.00024 0.00000 386. N 6( 5d2) 0.00000 0.00000 0.00000 387. N 6( 3d3) 0.00064 0.00063 -0.00001 388. N 6( 4d3) 0.00013 0.00013 0.00000 389. N 6( 5d3) 0.00000 0.00000 0.00000 390. N 6( 3d4) 0.00060 0.00055 -0.00004 391. N 6( 4d4) 0.00021 0.00021 0.00000 392. N 6( 5d4) 0.00000 0.00000 0.00000 393. N 6( 3d5) 0.00048 0.00052 0.00003 394. N 6( 4d5) 0.00017 0.00018 0.00001 395. N 6( 5d5) 0.00000 0.00000 0.00000 396. N 6( 4f1) 0.00005 0.00005 0.00000 397. N 6( 5f1) 0.00001 0.00001 0.00000 398. N 6( 4f2) 0.00005 0.00006 0.00000 399. N 6( 5f2) 0.00000 0.00000 0.00000 400. N 6( 4f3) 0.00015 0.00015 0.00000 401. N 6( 5f3) 0.00001 0.00001 0.00000 402. N 6( 4f4) 0.00002 0.00002 0.00000 403. N 6( 5f4) 0.00000 0.00000 0.00000 404. N 6( 4f5) 0.00004 0.00004 0.00000 405. N 6( 5f5) 0.00001 0.00001 0.00000 406. N 6( 4f6) 0.00004 0.00004 0.00000 407. N 6( 5f6) 0.00001 0.00001 0.00000 408. N 6( 4f7) 0.00010 0.00010 0.00000 409. N 6( 5f7) 0.00000 0.00000 0.00000 410. N 6( 5g1) 0.00001 0.00001 0.00000 411. N 6( 5g2) 0.00000 0.00000 0.00000 412. N 6( 5g3) 0.00001 0.00001 0.00000 413. N 6( 5g4) 0.00001 0.00001 0.00000 414. N 6( 5g5) 0.00001 0.00001 0.00000 415. N 6( 5g6) 0.00000 0.00000 0.00000 416. N 6( 5g7) 0.00000 0.00000 0.00000 417. N 6( 5g8) 0.00001 0.00001 0.00000 418. N 6( 5g9) 0.00000 0.00000 0.00000 419. N 7( 1s ) 0.99999 0.99999 0.00000 420. N 7( 2s ) 0.66390 0.68183 0.01792 421. N 7( 3s ) 0.00133 0.00185 0.00053 422. N 7( 4s ) 0.00001 0.00001 0.00000 423. N 7( 5s ) 0.00000 0.00000 0.00000 424. N 7( 6s ) 0.00000 0.00000 0.00000 425. N 7( 7s ) 0.00000 0.00000 0.00000 426. N 7( 2px) 0.76767 0.78581 0.01813 427. N 7( 3px) 0.00294 0.00284 -0.00010 428. N 7( 4px) 0.00027 0.00040 0.00013 429. N 7( 5px) 0.00001 0.00001 0.00000 430. N 7( 2py) 0.69805 0.70348 0.00543 431. N 7( 3py) 0.00346 0.00288 -0.00058 432. N 7( 4py) 0.00022 0.00024 0.00002 433. N 7( 5py) 0.00001 0.00001 0.00000 434. N 7( 2pz) 0.62800 0.62817 0.00016 435. N 7( 3pz) 0.00272 0.00224 -0.00048 436. N 7( 4pz) 0.00020 0.00022 0.00002 437. N 7( 5pz) 0.00001 0.00001 0.00000 438. N 7( 3d1) 0.00036 0.00040 0.00004 439. N 7( 4d1) 0.00016 0.00019 0.00003 440. N 7( 5d1) 0.00000 0.00000 0.00000 441. N 7( 3d2) 0.00070 0.00068 -0.00002 442. N 7( 4d2) 0.00016 0.00017 0.00001 443. N 7( 5d2) 0.00000 0.00000 0.00000 444. N 7( 3d3) 0.00035 0.00035 -0.00001 445. N 7( 4d3) 0.00020 0.00020 0.00000 446. N 7( 5d3) 0.00000 0.00000 0.00000 447. N 7( 3d4) 0.00060 0.00055 -0.00005 448. N 7( 4d4) 0.00019 0.00020 0.00001 449. N 7( 5d4) 0.00000 0.00000 0.00000 450. N 7( 3d5) 0.00038 0.00043 0.00006 451. N 7( 4d5) 0.00018 0.00019 0.00001 452. N 7( 5d5) 0.00000 0.00000 0.00000 453. N 7( 4f1) 0.00012 0.00012 0.00000 454. N 7( 5f1) 0.00000 0.00000 0.00000 455. N 7( 4f2) 0.00006 0.00006 0.00000 456. N 7( 5f2) 0.00000 0.00001 0.00000 457. N 7( 4f3) 0.00005 0.00005 0.00000 458. N 7( 5f3) 0.00001 0.00001 0.00000 459. N 7( 4f4) 0.00004 0.00003 0.00000 460. N 7( 5f4) 0.00000 0.00000 0.00000 461. N 7( 4f5) 0.00007 0.00008 0.00000 462. N 7( 5f5) 0.00000 0.00000 0.00000 463. N 7( 4f6) 0.00005 0.00004 0.00000 464. N 7( 5f6) 0.00001 0.00001 0.00000 465. N 7( 4f7) 0.00009 0.00009 0.00000 466. N 7( 5f7) 0.00000 0.00000 0.00000 467. N 7( 5g1) 0.00001 0.00001 0.00000 468. N 7( 5g2) 0.00001 0.00001 0.00000 469. N 7( 5g3) 0.00001 0.00001 0.00000 470. N 7( 5g4) 0.00000 0.00000 0.00000 471. N 7( 5g5) 0.00000 0.00000 0.00000 472. N 7( 5g6) 0.00000 0.00000 0.00000 473. N 7( 5g7) 0.00001 0.00001 0.00000 474. N 7( 5g8) 0.00000 0.00000 0.00000 475. N 7( 5g9) 0.00000 0.00000 0.00000 476. O 8( 1s ) 1.00000 1.00000 0.00000 477. O 8( 2s ) 0.91624 0.91683 0.00060 478. O 8( 3s ) 0.00189 0.00103 -0.00085 479. O 8( 5s ) 0.00001 0.00001 0.00000 480. O 8( 4s ) 0.00000 0.00000 0.00000 481. O 8( 6s ) 0.00000 0.00000 0.00000 482. O 8( 7s ) 0.00000 0.00000 0.00000 483. O 8( 2px) 0.76235 0.72040 -0.04195 484. O 8( 3px) 0.00172 0.00063 -0.00109 485. O 8( 4px) 0.00005 0.00005 0.00001 486. O 8( 5px) 0.00000 0.00000 0.00000 487. O 8( 2py) 0.76941 0.97988 0.21047 488. O 8( 3py) 0.00222 0.02007 0.01785 489. O 8( 4py) 0.00003 0.00014 0.00011 490. O 8( 5py) 0.00000 0.00003 0.00003 491. O 8( 2pz) 0.83907 0.82215 -0.01692 492. O 8( 3pz) 0.00068 0.00071 0.00003 493. O 8( 4pz) 0.00022 0.00021 -0.00001 494. O 8( 5pz) 0.00001 0.00001 0.00000 495. O 8( 3d1) 0.00008 0.00010 0.00002 496. O 8( 4d1) 0.00001 0.00007 0.00005 497. O 8( 5d1) 0.00000 0.00000 0.00000 498. O 8( 3d2) 0.00326 0.00307 -0.00019 499. O 8( 4d2) 0.00002 0.00001 -0.00001 500. O 8( 5d2) 0.00000 0.00000 0.00000 501. O 8( 3d3) 0.00324 0.00303 -0.00021 502. O 8( 4d3) 0.00002 0.00010 0.00007 503. O 8( 5d3) 0.00000 0.00000 0.00000 504. O 8( 3d4) 0.00006 0.00006 0.00000 505. O 8( 4d4) 0.00004 0.00005 0.00001 506. O 8( 5d4) 0.00000 0.00000 0.00000 507. O 8( 3d5) 0.00276 0.00256 -0.00020 508. O 8( 4d5) 0.00004 0.00003 -0.00001 509. O 8( 5d5) 0.00000 0.00000 0.00000 510. O 8( 4f1) 0.00024 0.00022 -0.00002 511. O 8( 5f1) 0.00000 0.00000 0.00000 512. O 8( 4f2) 0.00026 0.00024 -0.00002 513. O 8( 5f2) 0.00000 0.00000 0.00000 514. O 8( 4f3) 0.00026 0.00024 -0.00002 515. O 8( 5f3) 0.00000 0.00000 0.00000 516. O 8( 4f4) 0.00001 0.00001 0.00000 517. O 8( 5f4) 0.00000 0.00000 0.00000 518. O 8( 4f5) 0.00001 0.00002 0.00001 519. O 8( 5f5) 0.00000 0.00000 0.00000 520. O 8( 4f6) 0.00000 0.00000 0.00000 521. O 8( 5f6) 0.00000 0.00000 0.00000 522. O 8( 4f7) 0.00000 0.00000 0.00000 523. O 8( 5f7) 0.00000 0.00000 0.00000 524. O 8( 5g1) 0.00000 0.00000 0.00000 525. O 8( 5g2) 0.00000 0.00000 0.00000 526. O 8( 5g3) 0.00000 0.00000 0.00000 527. O 8( 5g4) 0.00000 0.00000 0.00000 528. O 8( 5g5) 0.00000 0.00000 0.00000 529. O 8( 5g6) 0.00000 0.00000 0.00000 530. O 8( 5g7) 0.00000 0.00000 0.00000 531. O 8( 5g8) 0.00000 0.00000 0.00000 532. O 8( 5g9) 0.00000 0.00000 0.00000 533. N 9( 1s ) 0.99999 0.99999 0.00000 534. N 9( 2s ) 0.66541 0.66590 0.00050 535. N 9( 3s ) 0.00091 0.00081 -0.00011 536. N 9( 5s ) 0.00002 0.00001 0.00000 537. N 9( 4s ) 0.00000 0.00000 0.00000 538. N 9( 6s ) 0.00000 0.00000 0.00000 539. N 9( 7s ) 0.00000 0.00000 0.00000 540. N 9( 2px) 0.64835 0.64835 0.00000 541. N 9( 3px) 0.00186 0.00141 -0.00046 542. N 9( 4px) 0.00016 0.00010 -0.00005 543. N 9( 5px) 0.00001 0.00001 0.00000 544. N 9( 2py) 0.62348 0.62364 0.00016 545. N 9( 3py) 0.00160 0.00131 -0.00029 546. N 9( 4py) 0.00011 0.00009 -0.00002 547. N 9( 5py) 0.00001 0.00001 0.00000 548. N 9( 2pz) 0.83140 0.83334 0.00194 549. N 9( 3pz) 0.00401 0.00339 -0.00062 550. N 9( 4pz) 0.00015 0.00015 0.00000 551. N 9( 5pz) 0.00001 0.00001 0.00000 552. N 9( 3d1) 0.00079 0.00078 -0.00001 553. N 9( 4d1) 0.00015 0.00016 0.00001 554. N 9( 5d1) 0.00000 0.00000 0.00000 555. N 9( 3d2) 0.00077 0.00068 -0.00009 556. N 9( 4d2) 0.00014 0.00014 0.00000 557. N 9( 5d2) 0.00000 0.00000 0.00000 558. N 9( 3d3) 0.00046 0.00049 0.00003 559. N 9( 4d3) 0.00019 0.00020 0.00001 560. N 9( 5d3) 0.00000 0.00000 0.00000 561. N 9( 3d4) 0.00019 0.00019 0.00000 562. N 9( 4d4) 0.00022 0.00023 0.00000 563. N 9( 5d4) 0.00000 0.00000 0.00000 564. N 9( 3d5) 0.00048 0.00047 -0.00001 565. N 9( 4d5) 0.00013 0.00013 0.00000 566. N 9( 5d5) 0.00000 0.00000 0.00000 567. N 9( 4f1) 0.00011 0.00011 0.00000 568. N 9( 5f1) 0.00000 0.00000 0.00000 569. N 9( 4f2) 0.00010 0.00010 0.00000 570. N 9( 5f2) 0.00000 0.00000 0.00000 571. N 9( 4f3) 0.00004 0.00004 0.00000 572. N 9( 5f3) 0.00000 0.00000 0.00000 573. N 9( 4f4) 0.00003 0.00003 0.00000 574. N 9( 5f4) 0.00000 0.00000 0.00000 575. N 9( 4f5) 0.00004 0.00004 0.00000 576. N 9( 5f5) 0.00001 0.00001 0.00000 577. N 9( 4f6) 0.00012 0.00012 0.00000 578. N 9( 5f6) 0.00001 0.00001 0.00000 579. N 9( 4f7) 0.00008 0.00008 0.00000 580. N 9( 5f7) 0.00001 0.00001 0.00000 581. N 9( 5g1) 0.00001 0.00001 0.00000 582. N 9( 5g2) 0.00001 0.00001 0.00000 583. N 9( 5g3) 0.00000 0.00000 0.00000 584. N 9( 5g4) 0.00000 0.00000 0.00000 585. N 9( 5g5) 0.00000 0.00000 0.00000 586. N 9( 5g6) 0.00001 0.00001 0.00000 587. N 9( 5g7) 0.00000 0.00000 0.00000 588. N 9( 5g8) 0.00001 0.00001 0.00000 589. N 9( 5g9) 0.00001 0.00001 0.00000 590. C10( 1s ) 0.99999 0.99999 0.00000 591. C10( 2s ) 0.52301 0.52387 0.00086 592. C10( 3s ) 0.00072 0.00126 0.00054 593. C10( 4s ) 0.00001 0.00002 0.00000 594. C10( 6s ) 0.00000 0.00000 0.00000 595. C10( 5s ) 0.00000 0.00000 0.00000 596. C10( 7s ) 0.00000 0.00000 0.00000 597. C10( 2px) 0.61074 0.61102 0.00027 598. C10( 4px) 0.00146 0.00142 -0.00004 599. C10( 3px) 0.00022 0.00071 0.00049 600. C10( 5px) 0.00000 0.00001 0.00001 601. C10( 2py) 0.53783 0.53753 -0.00030 602. C10( 4py) 0.00083 0.00077 -0.00006 603. C10( 3py) 0.00008 0.00034 0.00026 604. C10( 5py) 0.00001 0.00001 0.00000 605. C10( 2pz) 0.41898 0.41915 0.00017 606. C10( 4pz) 0.00084 0.00085 0.00002 607. C10( 3pz) 0.00006 0.00012 0.00006 608. C10( 5pz) 0.00001 0.00001 0.00000 609. C10( 4d1) 0.00055 0.00055 0.00000 610. C10( 3d1) 0.00007 0.00008 0.00001 611. C10( 5d1) 0.00000 0.00000 0.00000 612. C10( 4d2) 0.00010 0.00013 0.00004 613. C10( 3d2) 0.00027 0.00028 0.00001 614. C10( 5d2) 0.00000 0.00000 0.00000 615. C10( 4d3) 0.00055 0.00058 0.00002 616. C10( 3d3) 0.00010 0.00011 0.00002 617. C10( 5d3) 0.00001 0.00001 0.00000 618. C10( 4d4) 0.00026 0.00028 0.00002 619. C10( 3d4) 0.00031 0.00032 0.00001 620. C10( 5d4) 0.00000 0.00000 0.00000 621. C10( 4d5) 0.00047 0.00047 0.00000 622. C10( 3d5) 0.00022 0.00021 0.00000 623. C10( 5d5) 0.00000 0.00000 0.00000 624. C10( 4f1) 0.00011 0.00011 0.00000 625. C10( 5f1) 0.00001 0.00001 0.00000 626. C10( 4f2) 0.00009 0.00009 0.00000 627. C10( 5f2) 0.00001 0.00001 0.00000 628. C10( 4f3) 0.00035 0.00035 0.00000 629. C10( 5f3) 0.00001 0.00001 0.00000 630. C10( 4f4) 0.00003 0.00003 0.00000 631. C10( 5f4) 0.00000 0.00000 0.00000 632. C10( 4f5) 0.00007 0.00007 0.00000 633. C10( 5f5) 0.00001 0.00001 0.00000 634. C10( 4f6) 0.00002 0.00002 0.00000 635. C10( 5f6) 0.00000 0.00000 0.00000 636. C10( 4f7) 0.00019 0.00019 0.00000 637. C10( 5f7) 0.00001 0.00001 0.00000 638. C10( 5g1) 0.00004 0.00004 0.00000 639. C10( 5g2) 0.00001 0.00001 0.00000 640. C10( 5g3) 0.00010 0.00010 0.00000 641. C10( 5g4) 0.00004 0.00004 0.00000 642. C10( 5g5) 0.00007 0.00007 0.00000 643. C10( 5g6) 0.00000 0.00000 0.00000 644. C10( 5g7) 0.00004 0.00004 0.00000 645. C10( 5g8) 0.00008 0.00008 0.00000 646. C10( 5g9) 0.00007 0.00007 0.00000 647. H11( 1s ) 0.37942 0.37856 -0.00086 648. H11( 3s ) 0.00082 0.00034 -0.00048 649. H11( 2s ) 0.00006 0.00017 0.00011 650. H11( 4s ) 0.00000 0.00000 0.00000 651. H11( 2px) 0.00022 0.00016 -0.00006 652. H11( 3px) 0.00006 0.00005 -0.00001 653. H11( 4px) 0.00001 0.00000 0.00000 654. H11( 2py) 0.00016 0.00015 -0.00001 655. H11( 3py) 0.00003 0.00002 0.00000 656. H11( 4py) 0.00000 0.00000 0.00000 657. H11( 2pz) 0.00012 0.00011 -0.00001 658. H11( 3pz) 0.00003 0.00003 0.00000 659. H11( 4pz) 0.00001 0.00000 0.00000 660. H11( 3d1) 0.00004 0.00004 0.00000 661. H11( 4d1) 0.00000 0.00000 0.00000 662. H11( 3d2) 0.00006 0.00006 0.00000 663. H11( 4d2) 0.00000 0.00000 0.00000 664. H11( 3d3) 0.00002 0.00002 0.00000 665. H11( 4d3) 0.00000 0.00000 0.00000 666. H11( 3d4) 0.00006 0.00006 0.00000 667. H11( 4d4) 0.00000 0.00000 0.00000 668. H11( 3d5) 0.00002 0.00002 0.00000 669. H11( 4d5) 0.00000 0.00000 0.00000 670. H11( 4f1) 0.00000 0.00000 0.00000 671. H11( 4f2) 0.00001 0.00001 0.00000 672. H11( 4f3) 0.00001 0.00001 0.00000 673. H11( 4f4) 0.00000 0.00000 0.00000 674. H11( 4f5) 0.00000 0.00000 0.00000 675. H11( 4f6) 0.00001 0.00001 0.00000 676. H11( 4f7) 0.00002 0.00002 0.00000 677. H12( 1s ) 0.40163 0.40474 0.00311 678. H12( 2s ) 0.00046 0.00165 0.00119 679. H12( 3s ) 0.00006 0.00015 0.00009 680. H12( 4s ) 0.00000 0.00000 0.00000 681. H12( 2px) 0.00027 0.00034 0.00007 682. H12( 3px) 0.00001 0.00003 0.00002 683. H12( 4px) 0.00001 0.00001 0.00000 684. H12( 2py) 0.00014 0.00022 0.00008 685. H12( 3py) 0.00003 0.00007 0.00004 686. H12( 4py) 0.00001 0.00001 0.00000 687. H12( 2pz) 0.00005 0.00006 0.00002 688. H12( 3pz) 0.00004 0.00006 0.00002 689. H12( 4pz) 0.00001 0.00001 0.00000 690. H12( 3d1) 0.00003 0.00004 0.00000 691. H12( 4d1) 0.00000 0.00000 0.00000 692. H12( 3d2) 0.00006 0.00006 0.00000 693. H12( 4d2) 0.00000 0.00000 0.00000 694. H12( 3d3) 0.00002 0.00002 0.00000 695. H12( 4d3) 0.00000 0.00000 0.00000 696. H12( 3d4) 0.00006 0.00006 0.00000 697. H12( 4d4) 0.00000 0.00000 0.00000 698. H12( 3d5) 0.00002 0.00002 0.00000 699. H12( 4d5) 0.00000 0.00000 0.00000 700. H12( 4f1) 0.00000 0.00000 0.00000 701. H12( 4f2) 0.00001 0.00001 0.00000 702. H12( 4f3) 0.00001 0.00001 0.00000 703. H12( 4f4) 0.00000 0.00000 0.00000 704. H12( 4f5) 0.00001 0.00001 0.00000 705. H12( 4f6) 0.00001 0.00001 0.00000 706. H12( 4f7) 0.00002 0.00002 0.00000 707. C13( 1s ) 0.99999 0.99999 0.00000 708. C13( 2s ) 0.52055 0.52122 0.00067 709. C13( 3s ) 0.00093 0.00095 0.00003 710. C13( 4s ) 0.00001 0.00001 0.00000 711. C13( 6s ) 0.00000 0.00000 0.00000 712. C13( 5s ) 0.00000 0.00000 0.00000 713. C13( 7s ) 0.00000 0.00000 0.00000 714. C13( 2px) 0.51442 0.51548 0.00105 715. C13( 3px) 0.00093 0.00108 0.00015 716. C13( 4px) 0.00007 0.00014 0.00007 717. C13( 5px) 0.00001 0.00001 0.00001 718. C13( 2py) 0.49097 0.49200 0.00104 719. C13( 3py) 0.00092 0.00093 0.00001 720. C13( 4py) 0.00005 0.00012 0.00008 721. C13( 5py) 0.00001 0.00001 0.00001 722. C13( 2pz) 0.56589 0.56584 -0.00005 723. C13( 3pz) 0.00111 0.00103 -0.00008 724. C13( 4pz) 0.00014 0.00014 0.00000 725. C13( 5pz) 0.00001 0.00000 0.00000 726. C13( 4d1) 0.00057 0.00057 0.00000 727. C13( 3d1) 0.00013 0.00014 0.00002 728. C13( 5d1) 0.00001 0.00001 0.00000 729. C13( 4d2) 0.00013 0.00014 0.00001 730. C13( 3d2) 0.00029 0.00029 0.00000 731. C13( 5d2) 0.00000 0.00000 0.00000 732. C13( 4d3) 0.00046 0.00046 0.00000 733. C13( 3d3) 0.00010 0.00011 0.00001 734. C13( 5d3) 0.00000 0.00000 0.00000 735. C13( 4d4) 0.00020 0.00021 0.00000 736. C13( 3d4) 0.00020 0.00019 -0.00001 737. C13( 5d4) 0.00000 0.00000 0.00000 738. C13( 4d5) 0.00038 0.00038 0.00000 739. C13( 3d5) 0.00018 0.00018 0.00000 740. C13( 5d5) 0.00000 0.00000 0.00000 741. C13( 4f1) 0.00005 0.00005 0.00000 742. C13( 5f1) 0.00001 0.00001 0.00000 743. C13( 4f2) 0.00005 0.00005 0.00000 744. C13( 5f2) 0.00001 0.00001 0.00000 745. C13( 4f3) 0.00031 0.00031 0.00000 746. C13( 5f3) 0.00001 0.00001 0.00000 747. C13( 4f4) 0.00005 0.00005 0.00000 748. C13( 5f4) 0.00000 0.00000 0.00000 749. C13( 4f5) 0.00010 0.00010 0.00000 750. C13( 5f5) 0.00001 0.00001 0.00000 751. C13( 4f6) 0.00008 0.00008 0.00000 752. C13( 5f6) 0.00001 0.00001 0.00000 753. C13( 4f7) 0.00022 0.00022 0.00000 754. C13( 5f7) 0.00001 0.00001 0.00000 755. C13( 5g1) 0.00004 0.00004 0.00000 756. C13( 5g2) 0.00002 0.00002 0.00000 757. C13( 5g3) 0.00009 0.00009 0.00000 758. C13( 5g4) 0.00005 0.00005 0.00000 759. C13( 5g5) 0.00007 0.00008 0.00000 760. C13( 5g6) 0.00002 0.00002 0.00000 761. C13( 5g7) 0.00003 0.00003 0.00000 762. C13( 5g8) 0.00007 0.00007 0.00000 763. C13( 5g9) 0.00005 0.00005 0.00000 764. H14( 1s ) 0.40281 0.40298 0.00017 765. H14( 3s ) 0.00036 0.00036 0.00000 766. H14( 2s ) 0.00010 0.00010 0.00000 767. H14( 4s ) 0.00000 0.00000 0.00000 768. H14( 2px) 0.00022 0.00022 0.00000 769. H14( 3px) 0.00005 0.00005 0.00000 770. H14( 4px) 0.00001 0.00001 0.00000 771. H14( 2py) 0.00008 0.00008 0.00000 772. H14( 3py) 0.00003 0.00003 0.00000 773. H14( 4py) 0.00001 0.00001 0.00000 774. H14( 2pz) 0.00011 0.00011 0.00000 775. H14( 3pz) 0.00003 0.00002 0.00000 776. H14( 4pz) 0.00001 0.00001 0.00000 777. H14( 3d1) 0.00004 0.00004 0.00000 778. H14( 4d1) 0.00000 0.00000 0.00000 779. H14( 3d2) 0.00006 0.00006 0.00000 780. H14( 4d2) 0.00000 0.00000 0.00000 781. H14( 3d3) 0.00001 0.00001 0.00000 782. H14( 4d3) 0.00000 0.00000 0.00000 783. H14( 3d4) 0.00007 0.00007 0.00000 784. H14( 4d4) 0.00000 0.00000 0.00000 785. H14( 3d5) 0.00002 0.00002 0.00000 786. H14( 4d5) 0.00000 0.00000 0.00000 787. H14( 4f1) 0.00000 0.00000 0.00000 788. H14( 4f2) 0.00001 0.00001 0.00000 789. H14( 4f3) 0.00000 0.00000 0.00000 790. H14( 4f4) 0.00000 0.00000 0.00000 791. H14( 4f5) 0.00000 0.00000 0.00000 792. H14( 4f6) 0.00001 0.00001 0.00000 793. H14( 4f7) 0.00002 0.00002 0.00000 794. H15( 1s ) 0.38896 0.38908 0.00011 795. H15( 3s ) 0.00039 0.00044 0.00006 796. H15( 2s ) 0.00009 0.00012 0.00003 797. H15( 4s ) 0.00000 0.00000 0.00000 798. H15( 2px) 0.00007 0.00007 0.00000 799. H15( 3px) 0.00002 0.00003 0.00000 800. H15( 4px) 0.00001 0.00001 0.00000 801. H15( 2py) 0.00014 0.00015 0.00000 802. H15( 3py) 0.00003 0.00003 0.00001 803. H15( 4py) 0.00001 0.00001 0.00000 804. H15( 2pz) 0.00026 0.00025 0.00000 805. H15( 3pz) 0.00003 0.00003 0.00000 806. H15( 4pz) 0.00001 0.00001 0.00000 807. H15( 3d1) 0.00001 0.00001 0.00000 808. H15( 4d1) 0.00000 0.00000 0.00000 809. H15( 3d2) 0.00005 0.00005 0.00000 810. H15( 4d2) 0.00000 0.00000 0.00000 811. H15( 3d3) 0.00004 0.00004 0.00000 812. H15( 4d3) 0.00000 0.00000 0.00000 813. H15( 3d4) 0.00004 0.00004 0.00000 814. H15( 4d4) 0.00000 0.00000 0.00000 815. H15( 3d5) 0.00005 0.00005 0.00000 816. H15( 4d5) 0.00000 0.00000 0.00000 817. H15( 4f1) 0.00001 0.00001 0.00000 818. H15( 4f2) 0.00001 0.00001 0.00000 819. H15( 4f3) 0.00002 0.00002 0.00000 820. H15( 4f4) 0.00001 0.00000 0.00000 821. H15( 4f5) 0.00000 0.00000 0.00000 822. H15( 4f6) 0.00000 0.00000 0.00000 823. H15( 4f7) 0.00000 0.00000 0.00000 824. C16( 1s ) 0.99999 0.99999 0.00000 825. C16( 2s ) 0.55382 0.55460 0.00078 826. C16( 3s ) 0.00048 0.00098 0.00050 827. C16( 4s ) 0.00001 0.00001 0.00000 828. C16( 5s ) 0.00000 0.00000 0.00000 829. C16( 6s ) 0.00000 0.00000 0.00000 830. C16( 7s ) 0.00000 0.00000 0.00000 831. C16( 2px) 0.59462 0.59547 0.00086 832. C16( 3px) 0.00116 0.00096 -0.00021 833. C16( 4px) 0.00017 0.00057 0.00040 834. C16( 5px) 0.00001 0.00001 0.00001 835. C16( 2py) 0.45533 0.45628 0.00095 836. C16( 3py) 0.00075 0.00085 0.00010 837. C16( 4py) 0.00014 0.00036 0.00022 838. C16( 5py) 0.00000 0.00001 0.00000 839. C16( 2pz) 0.57236 0.57290 0.00054 840. C16( 3pz) 0.00082 0.00085 0.00004 841. C16( 4pz) 0.00002 0.00005 0.00002 842. C16( 5pz) 0.00000 0.00001 0.00000 843. C16( 4d1) 0.00049 0.00051 0.00002 844. C16( 3d1) 0.00009 0.00009 0.00001 845. C16( 5d1) 0.00000 0.00000 0.00000 846. C16( 4d2) 0.00046 0.00046 0.00000 847. C16( 3d2) 0.00006 0.00005 -0.00001 848. C16( 5d2) 0.00000 0.00000 0.00000 849. C16( 4d3) 0.00057 0.00058 0.00001 850. C16( 3d3) 0.00008 0.00009 0.00001 851. C16( 5d3) 0.00000 0.00001 0.00000 852. C16( 4d4) 0.00038 0.00041 0.00003 853. C16( 3d4) 0.00011 0.00010 -0.00001 854. C16( 5d4) 0.00000 0.00000 0.00000 855. C16( 4d5) 0.00042 0.00041 -0.00001 856. C16( 3d5) 0.00006 0.00006 0.00000 857. C16( 5d5) 0.00000 0.00000 0.00000 858. C16( 4f1) 0.00009 0.00009 0.00000 859. C16( 5f1) 0.00000 0.00000 0.00000 860. C16( 4f2) 0.00012 0.00012 0.00000 861. C16( 5f2) 0.00000 0.00000 0.00000 862. C16( 4f3) 0.00004 0.00004 0.00000 863. C16( 5f3) 0.00001 0.00001 0.00000 864. C16( 4f4) 0.00008 0.00008 0.00000 865. C16( 5f4) 0.00000 0.00000 0.00000 866. C16( 4f5) 0.00014 0.00014 0.00000 867. C16( 5f5) 0.00001 0.00001 0.00000 868. C16( 4f6) 0.00003 0.00002 0.00000 869. C16( 5f6) 0.00001 0.00001 0.00000 870. C16( 4f7) 0.00017 0.00016 0.00000 871. C16( 5f7) 0.00001 0.00001 0.00000 872. C16( 5g1) 0.00005 0.00005 0.00000 873. C16( 5g2) 0.00009 0.00009 0.00000 874. C16( 5g3) 0.00005 0.00005 0.00000 875. C16( 5g4) 0.00004 0.00004 0.00000 876. C16( 5g5) 0.00008 0.00008 0.00000 877. C16( 5g6) 0.00005 0.00005 0.00000 878. C16( 5g7) 0.00007 0.00008 0.00000 879. C16( 5g8) 0.00005 0.00005 0.00000 880. C16( 5g9) 0.00005 0.00005 0.00000 881. H17( 1s ) 0.38757 0.38715 -0.00041 882. H17( 3s ) 0.00062 0.00020 -0.00042 883. H17( 2s ) 0.00007 0.00012 0.00005 884. H17( 4s ) 0.00000 0.00000 0.00000 885. H17( 2px) 0.00014 0.00010 -0.00004 886. H17( 3px) 0.00004 0.00004 0.00000 887. H17( 4px) 0.00001 0.00000 0.00000 888. H17( 2py) 0.00011 0.00010 -0.00001 889. H17( 3py) 0.00002 0.00002 0.00000 890. H17( 4py) 0.00000 0.00000 0.00000 891. H17( 2pz) 0.00019 0.00018 -0.00002 892. H17( 3pz) 0.00003 0.00003 0.00000 893. H17( 4pz) 0.00000 0.00000 0.00000 894. H17( 3d1) 0.00004 0.00004 0.00000 895. H17( 4d1) 0.00000 0.00000 0.00000 896. H17( 3d2) 0.00002 0.00002 0.00000 897. H17( 4d2) 0.00000 0.00000 0.00000 898. H17( 3d3) 0.00003 0.00003 0.00000 899. H17( 4d3) 0.00000 0.00000 0.00000 900. H17( 3d4) 0.00005 0.00005 0.00000 901. H17( 4d4) 0.00000 0.00000 0.00000 902. H17( 3d5) 0.00004 0.00005 0.00000 903. H17( 4d5) 0.00000 0.00000 0.00000 904. H17( 4f1) 0.00001 0.00001 0.00000 905. H17( 4f2) 0.00001 0.00000 0.00000 906. H17( 4f3) 0.00000 0.00000 0.00000 907. H17( 4f4) 0.00000 0.00000 0.00000 908. H17( 4f5) 0.00002 0.00002 0.00000 909. H17( 4f6) 0.00000 0.00000 0.00000 910. H17( 4f7) 0.00001 0.00001 0.00000 911. H18( 1s ) 0.38390 0.38743 0.00353 912. H18( 3s ) 0.00054 0.00244 0.00190 913. H18( 2s ) 0.00006 0.00021 0.00015 914. H18( 4s ) 0.00000 0.00001 0.00000 915. H18( 2px) 0.00023 0.00021 -0.00003 916. H18( 3px) 0.00003 0.00002 -0.00001 917. H18( 4px) 0.00001 0.00001 0.00000 918. H18( 2py) 0.00014 0.00024 0.00010 919. H18( 3py) 0.00004 0.00004 0.00001 920. H18( 4py) 0.00000 0.00001 0.00000 921. H18( 2pz) 0.00021 0.00027 0.00006 922. H18( 3pz) 0.00002 0.00003 0.00001 923. H18( 4pz) 0.00000 0.00001 0.00000 924. H18( 3d1) 0.00002 0.00002 0.00000 925. H18( 4d1) 0.00000 0.00000 0.00000 926. H18( 3d2) 0.00005 0.00005 0.00000 927. H18( 4d2) 0.00000 0.00000 0.00000 928. H18( 3d3) 0.00005 0.00005 0.00000 929. H18( 4d3) 0.00000 0.00000 0.00000 930. H18( 3d4) 0.00002 0.00002 0.00000 931. H18( 4d4) 0.00000 0.00000 0.00000 932. H18( 3d5) 0.00007 0.00007 0.00000 933. H18( 4d5) 0.00000 0.00000 0.00000 934. H18( 4f1) 0.00001 0.00001 0.00000 935. H18( 4f2) 0.00002 0.00002 0.00000 936. H18( 4f3) 0.00001 0.00001 0.00000 937. H18( 4f4) 0.00000 0.00000 0.00000 938. H18( 4f5) 0.00000 0.00000 0.00000 939. H18( 4f6) 0.00000 0.00000 0.00000 940. H18( 4f7) 0.00000 0.00000 0.00000 941. H19( 1s ) 0.40878 0.41115 0.00237 942. H19( 3s ) 0.00042 0.00140 0.00098 943. H19( 2s ) 0.00004 0.00014 0.00010 944. H19( 4s ) 0.00000 0.00000 0.00000 945. H19( 2px) 0.00024 0.00028 0.00005 946. H19( 3px) 0.00002 0.00003 0.00001 947. H19( 4px) 0.00001 0.00001 0.00000 948. H19( 2py) 0.00009 0.00015 0.00006 949. H19( 3py) 0.00004 0.00007 0.00003 950. H19( 4py) 0.00001 0.00001 0.00000 951. H19( 2pz) 0.00005 0.00005 0.00000 952. H19( 3pz) 0.00002 0.00002 0.00000 953. H19( 4pz) 0.00001 0.00001 0.00000 954. H19( 3d1) 0.00004 0.00004 0.00000 955. H19( 4d1) 0.00000 0.00000 0.00000 956. H19( 3d2) 0.00005 0.00005 0.00000 957. H19( 4d2) 0.00000 0.00000 0.00000 958. H19( 3d3) 0.00002 0.00003 0.00000 959. H19( 4d3) 0.00000 0.00000 0.00000 960. H19( 3d4) 0.00005 0.00005 0.00000 961. H19( 4d4) 0.00000 0.00000 0.00000 962. H19( 3d5) 0.00002 0.00002 0.00000 963. H19( 4d5) 0.00000 0.00000 0.00000 964. H19( 4f1) 0.00000 0.00000 0.00000 965. H19( 4f2) 0.00001 0.00001 0.00000 966. H19( 4f3) 0.00000 0.00000 0.00000 967. H19( 4f4) 0.00000 0.00000 0.00000 968. H19( 4f5) 0.00000 0.00000 0.00000 969. H19( 4f6) 0.00001 0.00001 0.00000 970. H19( 4f7) 0.00002 0.00002 0.00000 971. C20( 1s ) 0.99999 0.99999 0.00000 972. C20( 2s ) 0.55445 0.55324 -0.00121 973. C20( 3s ) 0.00041 0.00038 -0.00003 974. C20( 4s ) 0.00001 0.00001 0.00000 975. C20( 5s ) 0.00000 0.00000 0.00000 976. C20( 6s ) 0.00000 0.00000 0.00000 977. C20( 7s ) 0.00000 0.00000 0.00000 978. C20( 2px) 0.49029 0.48922 -0.00107 979. C20( 3px) 0.00116 0.00075 -0.00040 980. C20( 4px) 0.00014 0.00003 -0.00011 981. C20( 5px) 0.00001 0.00000 0.00000 982. C20( 2py) 0.61283 0.61215 -0.00068 983. C20( 3py) 0.00079 0.00081 0.00002 984. C20( 4py) 0.00004 0.00003 -0.00001 985. C20( 5py) 0.00001 0.00001 0.00000 986. C20( 2pz) 0.52161 0.52225 0.00064 987. C20( 3pz) 0.00073 0.00061 -0.00012 988. C20( 4pz) 0.00022 0.00019 -0.00003 989. C20( 5pz) 0.00001 0.00001 0.00000 990. C20( 4d1) 0.00042 0.00042 -0.00001 991. C20( 3d1) 0.00006 0.00004 -0.00001 992. C20( 5d1) 0.00000 0.00000 0.00000 993. C20( 4d2) 0.00062 0.00059 -0.00003 994. C20( 3d2) 0.00007 0.00006 0.00000 995. C20( 5d2) 0.00000 0.00000 0.00000 996. C20( 4d3) 0.00018 0.00016 -0.00002 997. C20( 3d3) 0.00008 0.00008 0.00000 998. C20( 5d3) 0.00000 0.00000 0.00000 999. C20( 4d4) 0.00057 0.00055 -0.00001 1000. C20( 3d4) 0.00008 0.00006 -0.00002 1001. C20( 5d4) 0.00000 0.00000 0.00000 1002. C20( 4d5) 0.00053 0.00050 -0.00003 1003. C20( 3d5) 0.00006 0.00005 -0.00001 1004. C20( 5d5) 0.00000 0.00000 0.00000 1005. C20( 4f1) 0.00017 0.00017 0.00000 1006. C20( 5f1) 0.00000 0.00000 0.00000 1007. C20( 4f2) 0.00013 0.00012 0.00000 1008. C20( 5f2) 0.00001 0.00001 0.00000 1009. C20( 4f3) 0.00006 0.00006 0.00000 1010. C20( 5f3) 0.00000 0.00000 0.00000 1011. C20( 4f4) 0.00006 0.00005 0.00000 1012. C20( 5f4) 0.00000 0.00000 0.00000 1013. C20( 4f5) 0.00003 0.00003 0.00000 1014. C20( 5f5) 0.00001 0.00001 0.00000 1015. C20( 4f6) 0.00010 0.00010 0.00000 1016. C20( 5f6) 0.00000 0.00000 0.00000 1017. C20( 4f7) 0.00013 0.00013 0.00000 1018. C20( 5f7) 0.00001 0.00001 0.00000 1019. C20( 5g1) 0.00008 0.00008 0.00000 1020. C20( 5g2) 0.00008 0.00008 0.00000 1021. C20( 5g3) 0.00005 0.00005 0.00000 1022. C20( 5g4) 0.00004 0.00004 0.00000 1023. C20( 5g5) 0.00004 0.00004 0.00000 1024. C20( 5g6) 0.00004 0.00004 0.00000 1025. C20( 5g7) 0.00004 0.00004 0.00000 1026. C20( 5g8) 0.00007 0.00007 0.00000 1027. C20( 5g9) 0.00008 0.00008 0.00000 1028. H21( 1s ) 0.38863 0.38869 0.00006 1029. H21( 3s ) 0.00046 0.00020 -0.00026 1030. H21( 2s ) 0.00011 0.00011 0.00001 1031. H21( 4s ) 0.00000 0.00000 0.00000 1032. H21( 2px) 0.00013 0.00009 -0.00004 1033. H21( 3px) 0.00004 0.00003 -0.00001 1034. H21( 4px) 0.00001 0.00000 0.00000 1035. H21( 2py) 0.00024 0.00023 0.00000 1036. H21( 3py) 0.00002 0.00002 0.00000 1037. H21( 4py) 0.00000 0.00000 0.00000 1038. H21( 2pz) 0.00009 0.00007 -0.00003 1039. H21( 3pz) 0.00003 0.00002 -0.00001 1040. H21( 4pz) 0.00001 0.00001 0.00000 1041. H21( 3d1) 0.00006 0.00006 0.00000 1042. H21( 4d1) 0.00000 0.00000 0.00000 1043. H21( 3d2) 0.00001 0.00001 0.00000 1044. H21( 4d2) 0.00000 0.00000 0.00000 1045. H21( 3d3) 0.00006 0.00006 0.00000 1046. H21( 4d3) 0.00000 0.00000 0.00000 1047. H21( 3d4) 0.00004 0.00004 0.00000 1048. H21( 4d4) 0.00000 0.00000 0.00000 1049. H21( 3d5) 0.00002 0.00001 0.00000 1050. H21( 4d5) 0.00000 0.00000 0.00000 1051. H21( 4f1) 0.00000 0.00000 0.00000 1052. H21( 4f2) 0.00000 0.00000 0.00000 1053. H21( 4f3) 0.00001 0.00001 0.00000 1054. H21( 4f4) 0.00000 0.00000 0.00000 1055. H21( 4f5) 0.00000 0.00000 0.00000 1056. H21( 4f6) 0.00002 0.00002 0.00000 1057. H21( 4f7) 0.00001 0.00001 0.00000 1058. H22( 1s ) 0.37999 0.37913 -0.00086 1059. H22( 3s ) 0.00102 0.00013 -0.00089 1060. H22( 2s ) 0.00018 0.00011 -0.00007 1061. H22( 4s ) 0.00001 0.00000 0.00000 1062. H22( 2px) 0.00022 0.00012 -0.00010 1063. H22( 3px) 0.00004 0.00003 -0.00002 1064. H22( 4px) 0.00001 0.00000 0.00000 1065. H22( 2py) 0.00022 0.00017 -0.00005 1066. H22( 3py) 0.00003 0.00001 -0.00001 1067. H22( 4py) 0.00000 0.00000 0.00000 1068. H22( 2pz) 0.00012 0.00009 -0.00003 1069. H22( 3pz) 0.00002 0.00002 0.00000 1070. H22( 4pz) 0.00000 0.00000 0.00000 1071. H22( 3d1) 0.00003 0.00003 0.00000 1072. H22( 4d1) 0.00000 0.00000 0.00000 1073. H22( 3d2) 0.00003 0.00003 0.00000 1074. H22( 4d2) 0.00000 0.00000 0.00000 1075. H22( 3d3) 0.00003 0.00003 0.00000 1076. H22( 4d3) 0.00000 0.00000 0.00000 1077. H22( 3d4) 0.00006 0.00006 0.00000 1078. H22( 4d4) 0.00000 0.00000 0.00000 1079. H22( 3d5) 0.00002 0.00002 0.00000 1080. H22( 4d5) 0.00000 0.00000 0.00000 1081. H22( 4f1) 0.00001 0.00001 0.00000 1082. H22( 4f2) 0.00001 0.00001 0.00000 1083. H22( 4f3) 0.00000 0.00000 0.00000 1084. H22( 4f4) 0.00000 0.00000 0.00000 1085. H22( 4f5) 0.00001 0.00001 0.00000 1086. H22( 4f6) 0.00001 0.00001 0.00000 1087. H22( 4f7) 0.00002 0.00002 0.00000 1088. H23( 1s ) 0.41007 0.40735 -0.00272 1089. H23( 3s ) 0.00046 0.00041 -0.00005 1090. H23( 2s ) 0.00006 0.00005 -0.00001 1091. H23( 4s ) 0.00000 0.00000 0.00000 1092. H23( 2px) 0.00007 0.00005 -0.00001 1093. H23( 3px) 0.00004 0.00005 0.00000 1094. H23( 4px) 0.00001 0.00001 0.00000 1095. H23( 2py) 0.00006 0.00006 0.00000 1096. H23( 3py) 0.00001 0.00001 0.00000 1097. H23( 4py) 0.00001 0.00001 0.00000 1098. H23( 2pz) 0.00028 0.00027 -0.00001 1099. H23( 3pz) 0.00002 0.00002 0.00000 1100. H23( 4pz) 0.00001 0.00001 0.00000 1101. H23( 3d1) 0.00001 0.00001 0.00000 1102. H23( 4d1) 0.00000 0.00000 0.00000 1103. H23( 3d2) 0.00004 0.00004 0.00000 1104. H23( 4d2) 0.00000 0.00000 0.00000 1105. H23( 3d3) 0.00007 0.00007 0.00000 1106. H23( 4d3) 0.00000 0.00000 0.00000 1107. H23( 3d4) 0.00001 0.00001 0.00000 1108. H23( 4d4) 0.00000 0.00000 0.00000 1109. H23( 3d5) 0.00005 0.00005 0.00000 1110. H23( 4d5) 0.00000 0.00000 0.00000 1111. H23( 4f1) 0.00002 0.00002 0.00000 1112. H23( 4f2) 0.00001 0.00001 0.00000 1113. H23( 4f3) 0.00001 0.00001 0.00000 1114. H23( 4f4) 0.00000 0.00000 0.00000 1115. H23( 4f5) 0.00000 0.00000 0.00000 1116. H23( 4f6) 0.00000 0.00000 0.00000 1117. H23( 4f7) 0.00000 0.00000 0.00000 1118. C24( 1s ) 0.99999 0.99999 0.00000 1119. C24( 2s ) 0.52456 0.52544 0.00089 1120. C24( 3s ) 0.00138 0.00136 -0.00002 1121. C24( 4s ) 0.00002 0.00002 0.00000 1122. C24( 6s ) 0.00000 0.00000 0.00000 1123. C24( 5s ) 0.00000 0.00000 0.00000 1124. C24( 7s ) 0.00000 0.00000 0.00000 1125. C24( 2px) 0.51437 0.51505 0.00069 1126. C24( 4px) 0.00171 0.00144 -0.00026 1127. C24( 3px) 0.00023 0.00041 0.00019 1128. C24( 5px) 0.00001 0.00001 0.00000 1129. C24( 2py) 0.49893 0.50095 0.00203 1130. C24( 4py) 0.00094 0.00096 0.00002 1131. C24( 3py) 0.00007 0.00029 0.00022 1132. C24( 5py) 0.00001 0.00001 0.00000 1133. C24( 2pz) 0.55415 0.55451 0.00036 1134. C24( 4pz) 0.00091 0.00090 -0.00001 1135. C24( 3pz) 0.00004 0.00005 0.00002 1136. C24( 5pz) 0.00001 0.00001 0.00000 1137. C24( 4d1) 0.00039 0.00039 0.00000 1138. C24( 3d1) 0.00023 0.00023 0.00001 1139. C24( 5d1) 0.00000 0.00000 0.00000 1140. C24( 4d2) 0.00044 0.00046 0.00001 1141. C24( 3d2) 0.00022 0.00022 0.00000 1142. C24( 5d2) 0.00000 0.00001 0.00000 1143. C24( 4d3) 0.00031 0.00033 0.00002 1144. C24( 3d3) 0.00022 0.00023 0.00001 1145. C24( 5d3) 0.00000 0.00000 0.00000 1146. C24( 4d4) 0.00037 0.00038 0.00001 1147. C24( 3d4) 0.00017 0.00016 -0.00001 1148. C24( 5d4) 0.00000 0.00001 0.00000 1149. C24( 4d5) 0.00044 0.00043 0.00000 1150. C24( 3d5) 0.00017 0.00017 -0.00001 1151. C24( 5d5) 0.00000 0.00000 0.00000 1152. C24( 4f1) 0.00019 0.00019 0.00000 1153. C24( 5f1) 0.00001 0.00001 0.00000 1154. C24( 4f2) 0.00014 0.00014 0.00000 1155. C24( 5f2) 0.00001 0.00001 0.00000 1156. C24( 4f3) 0.00005 0.00005 0.00000 1157. C24( 5f3) 0.00001 0.00001 0.00000 1158. C24( 4f4) 0.00005 0.00005 0.00000 1159. C24( 5f4) 0.00001 0.00001 0.00000 1160. C24( 4f5) 0.00012 0.00012 0.00000 1161. C24( 5f5) 0.00000 0.00000 0.00000 1162. C24( 4f6) 0.00006 0.00007 0.00000 1163. C24( 5f6) 0.00001 0.00001 0.00000 1164. C24( 4f7) 0.00030 0.00029 -0.00001 1165. C24( 5f7) 0.00001 0.00001 0.00000 1166. C24( 5g1) 0.00008 0.00008 0.00000 1167. C24( 5g2) 0.00008 0.00008 0.00000 1168. C24( 5g3) 0.00004 0.00004 0.00000 1169. C24( 5g4) 0.00003 0.00003 0.00000 1170. C24( 5g5) 0.00005 0.00005 0.00000 1171. C24( 5g6) 0.00002 0.00002 0.00000 1172. C24( 5g7) 0.00006 0.00006 0.00000 1173. C24( 5g8) 0.00006 0.00006 0.00000 1174. C24( 5g9) 0.00006 0.00006 0.00000 1175. H25( 1s ) 0.38129 0.38211 0.00082 1176. H25( 3s ) 0.00077 0.00085 0.00008 1177. H25( 2s ) 0.00007 0.00006 -0.00001 1178. H25( 4s ) 0.00001 0.00000 0.00000 1179. H25( 2px) 0.00019 0.00019 0.00000 1180. H25( 3px) 0.00004 0.00004 0.00000 1181. H25( 4px) 0.00001 0.00001 0.00000 1182. H25( 2py) 0.00023 0.00027 0.00005 1183. H25( 3py) 0.00003 0.00004 0.00001 1184. H25( 4py) 0.00001 0.00001 0.00000 1185. H25( 2pz) 0.00018 0.00019 0.00001 1186. H25( 3pz) 0.00005 0.00005 0.00000 1187. H25( 4pz) 0.00000 0.00000 0.00000 1188. H25( 3d1) 0.00001 0.00001 0.00000 1189. H25( 4d1) 0.00000 0.00000 0.00000 1190. H25( 3d2) 0.00006 0.00006 0.00000 1191. H25( 4d2) 0.00000 0.00000 0.00000 1192. H25( 3d3) 0.00006 0.00006 0.00000 1193. H25( 4d3) 0.00000 0.00000 0.00000 1194. H25( 3d4) 0.00002 0.00002 0.00000 1195. H25( 4d4) 0.00000 0.00000 0.00000 1196. H25( 3d5) 0.00007 0.00007 0.00000 1197. H25( 4d5) 0.00001 0.00001 0.00000 1198. H25( 4f1) 0.00002 0.00002 0.00000 1199. H25( 4f2) 0.00002 0.00002 0.00000 1200. H25( 4f3) 0.00001 0.00001 0.00000 1201. H25( 4f4) 0.00000 0.00000 0.00000 1202. H25( 4f5) 0.00000 0.00000 0.00000 1203. H25( 4f6) 0.00000 0.00000 0.00000 1204. H25( 4f7) 0.00000 0.00000 0.00000 1205. H26( 1s ) 0.39987 0.40313 0.00325 1206. H26( 3s ) 0.00043 0.00123 0.00080 1207. H26( 2s ) 0.00007 0.00008 0.00001 1208. H26( 4s ) 0.00000 0.00000 0.00000 1209. H26( 2px) 0.00029 0.00037 0.00008 1210. H26( 3px) 0.00003 0.00005 0.00002 1211. H26( 4px) 0.00001 0.00001 0.00000 1212. H26( 2py) 0.00011 0.00013 0.00002 1213. H26( 3py) 0.00003 0.00004 0.00000 1214. H26( 4py) 0.00001 0.00001 0.00000 1215. H26( 2pz) 0.00007 0.00008 0.00001 1216. H26( 3pz) 0.00003 0.00004 0.00001 1217. H26( 4pz) 0.00001 0.00001 0.00000 1218. H26( 3d1) 0.00004 0.00004 0.00000 1219. H26( 4d1) 0.00000 0.00000 0.00000 1220. H26( 3d2) 0.00006 0.00006 0.00000 1221. H26( 4d2) 0.00000 0.00000 0.00000 1222. H26( 3d3) 0.00002 0.00003 0.00000 1223. H26( 4d3) 0.00000 0.00000 0.00000 1224. H26( 3d4) 0.00006 0.00006 0.00000 1225. H26( 4d4) 0.00000 0.00000 0.00000 1226. H26( 3d5) 0.00002 0.00002 0.00000 1227. H26( 4d5) 0.00000 0.00000 0.00000 1228. H26( 4f1) 0.00000 0.00000 0.00000 1229. H26( 4f2) 0.00001 0.00001 0.00000 1230. H26( 4f3) 0.00000 0.00000 0.00000 1231. H26( 4f4) 0.00000 0.00000 0.00000 1232. H26( 4f5) 0.00000 0.00000 0.00000 1233. H26( 4f6) 0.00001 0.00001 0.00000 1234. H26( 4f7) 0.00002 0.00002 0.00000 1235. C27( 1s ) 0.99999 0.99999 0.00000 1236. C27( 2s ) 0.52252 0.52253 0.00001 1237. C27( 3s ) 0.00125 0.00158 0.00033 1238. C27( 4s ) 0.00001 0.00002 0.00000 1239. C27( 6s ) 0.00000 0.00000 0.00000 1240. C27( 5s ) 0.00000 0.00000 0.00000 1241. C27( 7s ) 0.00000 0.00000 0.00000 1242. C27( 2px) 0.47060 0.47112 0.00053 1243. C27( 3px) 0.00103 0.00098 -0.00005 1244. C27( 4px) 0.00013 0.00020 0.00007 1245. C27( 5px) 0.00001 0.00001 0.00000 1246. C27( 2py) 0.50881 0.51042 0.00161 1247. C27( 3py) 0.00088 0.00092 0.00003 1248. C27( 4py) 0.00008 0.00041 0.00033 1249. C27( 5py) 0.00001 0.00001 0.00000 1250. C27( 2pz) 0.59353 0.59369 0.00017 1251. C27( 3pz) 0.00109 0.00114 0.00006 1252. C27( 4pz) 0.00002 0.00003 0.00001 1253. C27( 5pz) 0.00001 0.00001 0.00000 1254. C27( 4d1) 0.00044 0.00045 0.00001 1255. C27( 3d1) 0.00020 0.00020 0.00001 1256. C27( 5d1) 0.00000 0.00000 0.00000 1257. C27( 4d2) 0.00036 0.00036 0.00000 1258. C27( 3d2) 0.00015 0.00015 0.00001 1259. C27( 5d2) 0.00000 0.00000 0.00000 1260. C27( 4d3) 0.00023 0.00023 0.00000 1261. C27( 3d3) 0.00018 0.00020 0.00002 1262. C27( 5d3) 0.00000 0.00000 0.00000 1263. C27( 4d4) 0.00036 0.00039 0.00003 1264. C27( 3d4) 0.00019 0.00017 -0.00003 1265. C27( 5d4) 0.00000 0.00001 0.00000 1266. C27( 4d5) 0.00034 0.00034 0.00000 1267. C27( 3d5) 0.00017 0.00017 0.00000 1268. C27( 5d5) 0.00000 0.00000 0.00000 1269. C27( 4f1) 0.00007 0.00006 0.00000 1270. C27( 5f1) 0.00001 0.00001 0.00000 1271. C27( 4f2) 0.00020 0.00020 0.00000 1272. C27( 5f2) 0.00001 0.00001 0.00000 1273. C27( 4f3) 0.00007 0.00007 0.00000 1274. C27( 5f3) 0.00001 0.00001 0.00000 1275. C27( 4f4) 0.00010 0.00010 0.00000 1276. C27( 5f4) 0.00001 0.00001 0.00000 1277. C27( 4f5) 0.00012 0.00012 0.00000 1278. C27( 5f5) 0.00001 0.00001 0.00000 1279. C27( 4f6) 0.00007 0.00007 0.00001 1280. C27( 5f6) 0.00002 0.00002 0.00000 1281. C27( 4f7) 0.00024 0.00024 0.00000 1282. C27( 5f7) 0.00001 0.00001 0.00000 1283. C27( 5g1) 0.00005 0.00005 0.00000 1284. C27( 5g2) 0.00007 0.00007 0.00000 1285. C27( 5g3) 0.00003 0.00003 0.00000 1286. C27( 5g4) 0.00005 0.00005 0.00000 1287. C27( 5g5) 0.00006 0.00007 0.00000 1288. C27( 5g6) 0.00003 0.00003 0.00000 1289. C27( 5g7) 0.00005 0.00005 0.00000 1290. C27( 5g8) 0.00004 0.00004 0.00000 1291. C27( 5g9) 0.00005 0.00005 0.00000 1292. H28( 1s ) 0.40017 0.40072 0.00055 1293. H28( 3s ) 0.00035 0.00046 0.00011 1294. H28( 2s ) 0.00011 0.00012 0.00002 1295. H28( 4s ) 0.00000 0.00000 0.00000 1296. H28( 2px) 0.00013 0.00014 0.00001 1297. H28( 3px) 0.00005 0.00005 0.00000 1298. H28( 4px) 0.00001 0.00001 0.00000 1299. H28( 2py) 0.00011 0.00011 0.00000 1300. H28( 3py) 0.00003 0.00003 0.00000 1301. H28( 4py) 0.00001 0.00001 0.00000 1302. H28( 2pz) 0.00018 0.00018 0.00000 1303. H28( 3pz) 0.00002 0.00003 0.00000 1304. H28( 4pz) 0.00000 0.00000 0.00000 1305. H28( 3d1) 0.00003 0.00003 0.00000 1306. H28( 4d1) 0.00000 0.00000 0.00000 1307. H28( 3d2) 0.00006 0.00006 0.00000 1308. H28( 4d2) 0.00000 0.00000 0.00000 1309. H28( 3d3) 0.00004 0.00004 0.00000 1310. H28( 4d3) 0.00000 0.00000 0.00000 1311. H28( 3d4) 0.00003 0.00003 0.00000 1312. H28( 4d4) 0.00000 0.00000 0.00000 1313. H28( 3d5) 0.00005 0.00005 0.00000 1314. H28( 4d5) 0.00000 0.00000 0.00000 1315. H28( 4f1) 0.00001 0.00001 0.00000 1316. H28( 4f2) 0.00003 0.00003 0.00000 1317. H28( 4f3) 0.00000 0.00000 0.00000 1318. H28( 4f4) 0.00001 0.00001 0.00000 1319. H28( 4f5) 0.00000 0.00000 0.00000 1320. H28( 4f6) 0.00000 0.00000 0.00000 1321. H28( 4f7) 0.00000 0.00000 0.00000 1322. H29( 1s ) 0.38828 0.39112 0.00284 1323. H29( 3s ) 0.00036 0.00093 0.00057 1324. H29( 2s ) 0.00009 0.00010 0.00001 1325. H29( 4s ) 0.00000 0.00000 0.00000 1326. H29( 2px) 0.00018 0.00024 0.00006 1327. H29( 3px) 0.00004 0.00006 0.00003 1328. H29( 4px) 0.00001 0.00001 0.00000 1329. H29( 2py) 0.00011 0.00013 0.00002 1330. H29( 3py) 0.00002 0.00002 0.00000 1331. H29( 4py) 0.00001 0.00001 0.00000 1332. H29( 2pz) 0.00019 0.00019 0.00001 1333. H29( 3pz) 0.00001 0.00001 0.00000 1334. H29( 4pz) 0.00001 0.00001 0.00000 1335. H29( 3d1) 0.00003 0.00003 0.00000 1336. H29( 4d1) 0.00000 0.00000 0.00000 1337. H29( 3d2) 0.00004 0.00004 0.00000 1338. H29( 4d2) 0.00000 0.00000 0.00000 1339. H29( 3d3) 0.00003 0.00003 0.00000 1340. H29( 4d3) 0.00000 0.00000 0.00000 1341. H29( 3d4) 0.00004 0.00004 0.00000 1342. H29( 4d4) 0.00000 0.00000 0.00000 1343. H29( 3d5) 0.00004 0.00004 0.00000 1344. H29( 4d5) 0.00000 0.00000 0.00000 1345. H29( 4f1) 0.00000 0.00000 0.00000 1346. H29( 4f2) 0.00001 0.00001 0.00000 1347. H29( 4f3) 0.00000 0.00000 0.00000 1348. H29( 4f4) 0.00000 0.00000 0.00000 1349. H29( 4f5) 0.00002 0.00002 0.00000 1350. H29( 4f6) 0.00000 0.00000 0.00000 1351. H29( 4f7) 0.00001 0.00001 0.00000 1352. C30( 1s ) 0.99999 0.99999 0.00000 1353. C30( 2s ) 0.52321 0.52408 0.00087 1354. C30( 3s ) 0.00083 0.00086 0.00004 1355. C30( 4s ) 0.00001 0.00001 0.00000 1356. C30( 5s ) 0.00000 0.00000 0.00000 1357. C30( 6s ) 0.00000 0.00000 0.00000 1358. C30( 7s ) 0.00000 0.00000 0.00000 1359. C30( 2px) 0.55731 0.55779 0.00049 1360. C30( 4px) 0.00111 0.00118 0.00007 1361. C30( 3px) 0.00012 0.00019 0.00007 1362. C30( 5px) 0.00001 0.00001 0.00000 1363. C30( 2py) 0.45218 0.45213 -0.00005 1364. C30( 4py) 0.00090 0.00088 -0.00003 1365. C30( 3py) 0.00006 0.00009 0.00002 1366. C30( 5py) 0.00001 0.00001 0.00000 1367. C30( 2pz) 0.55983 0.56049 0.00066 1368. C30( 4pz) 0.00105 0.00094 -0.00012 1369. C30( 3pz) 0.00018 0.00028 0.00010 1370. C30( 5pz) 0.00000 0.00001 0.00000 1371. C30( 4d1) 0.00049 0.00049 0.00000 1372. C30( 3d1) 0.00017 0.00016 0.00000 1373. C30( 5d1) 0.00000 0.00000 0.00000 1374. C30( 4d2) 0.00049 0.00049 0.00000 1375. C30( 3d2) 0.00014 0.00014 0.00000 1376. C30( 5d2) 0.00000 0.00000 0.00000 1377. C30( 4d3) 0.00016 0.00016 0.00000 1378. C30( 3d3) 0.00031 0.00030 -0.00001 1379. C30( 5d3) 0.00000 0.00000 0.00000 1380. C30( 4d4) 0.00036 0.00036 0.00000 1381. C30( 3d4) 0.00020 0.00021 0.00000 1382. C30( 5d4) 0.00000 0.00000 0.00000 1383. C30( 4d5) 0.00043 0.00043 0.00000 1384. C30( 3d5) 0.00015 0.00016 0.00001 1385. C30( 5d5) 0.00000 0.00000 0.00000 1386. C30( 4f1) 0.00009 0.00010 0.00001 1387. C30( 5f1) 0.00001 0.00001 0.00000 1388. C30( 4f2) 0.00028 0.00027 0.00000 1389. C30( 5f2) 0.00001 0.00001 0.00000 1390. C30( 4f3) 0.00007 0.00007 0.00000 1391. C30( 5f3) 0.00000 0.00000 0.00000 1392. C30( 4f4) 0.00005 0.00004 0.00000 1393. C30( 5f4) 0.00001 0.00001 0.00000 1394. C30( 4f5) 0.00007 0.00007 0.00000 1395. C30( 5f5) 0.00001 0.00001 0.00000 1396. C30( 4f6) 0.00016 0.00015 0.00000 1397. C30( 5f6) 0.00001 0.00001 0.00000 1398. C30( 4f7) 0.00017 0.00017 0.00000 1399. C30( 5f7) 0.00001 0.00001 0.00000 1400. C30( 5g1) 0.00006 0.00006 0.00000 1401. C30( 5g2) 0.00010 0.00010 0.00000 1402. C30( 5g3) 0.00002 0.00002 0.00000 1403. C30( 5g4) 0.00005 0.00005 0.00000 1404. C30( 5g5) 0.00007 0.00007 0.00000 1405. C30( 5g6) 0.00002 0.00002 0.00000 1406. C30( 5g7) 0.00002 0.00002 0.00000 1407. C30( 5g8) 0.00006 0.00006 0.00000 1408. C30( 5g9) 0.00008 0.00008 0.00000 1409. H31( 1s ) 0.37812 0.37775 -0.00037 1410. H31( 3s ) 0.00082 0.00034 -0.00048 1411. H31( 2s ) 0.00007 0.00018 0.00012 1412. H31( 4s ) 0.00001 0.00000 0.00000 1413. H31( 2px) 0.00015 0.00012 -0.00003 1414. H31( 3px) 0.00005 0.00004 0.00000 1415. H31( 4px) 0.00000 0.00000 0.00000 1416. H31( 2py) 0.00015 0.00014 -0.00001 1417. H31( 3py) 0.00004 0.00003 0.00000 1418. H31( 4py) 0.00001 0.00000 0.00000 1419. H31( 2pz) 0.00018 0.00015 -0.00003 1420. H31( 3pz) 0.00003 0.00002 -0.00001 1421. H31( 4pz) 0.00001 0.00001 0.00000 1422. H31( 3d1) 0.00004 0.00004 0.00000 1423. H31( 4d1) 0.00000 0.00001 0.00000 1424. H31( 3d2) 0.00003 0.00003 0.00000 1425. H31( 4d2) 0.00000 0.00000 0.00000 1426. H31( 3d3) 0.00005 0.00005 0.00000 1427. H31( 4d3) 0.00000 0.00000 0.00000 1428. H31( 3d4) 0.00006 0.00006 0.00000 1429. H31( 4d4) 0.00000 0.00000 0.00000 1430. H31( 3d5) 0.00002 0.00001 0.00000 1431. H31( 4d5) 0.00000 0.00000 0.00000 1432. H31( 4f1) 0.00000 0.00000 0.00000 1433. H31( 4f2) 0.00001 0.00001 0.00000 1434. H31( 4f3) 0.00001 0.00001 0.00000 1435. H31( 4f4) 0.00000 0.00000 0.00000 1436. H31( 4f5) 0.00000 0.00000 0.00000 1437. H31( 4f6) 0.00001 0.00001 0.00000 1438. H31( 4f7) 0.00002 0.00002 0.00000 1439. H32( 1s ) 0.40223 0.40291 0.00068 1440. H32( 2s ) 0.00051 0.00086 0.00035 1441. H32( 3s ) 0.00006 0.00009 0.00003 1442. H32( 4s ) 0.00000 0.00000 0.00000 1443. H32( 2px) 0.00013 0.00015 0.00002 1444. H32( 3px) 0.00002 0.00002 0.00001 1445. H32( 4px) 0.00001 0.00001 0.00000 1446. H32( 2py) 0.00006 0.00006 0.00000 1447. H32( 3py) 0.00005 0.00006 0.00001 1448. H32( 4py) 0.00001 0.00001 0.00000 1449. H32( 2pz) 0.00028 0.00030 0.00002 1450. H32( 3pz) 0.00002 0.00003 0.00001 1451. H32( 4pz) 0.00001 0.00001 0.00000 1452. H32( 3d1) 0.00002 0.00002 0.00000 1453. H32( 4d1) 0.00000 0.00000 0.00000 1454. H32( 3d2) 0.00004 0.00004 0.00000 1455. H32( 4d2) 0.00000 0.00000 0.00000 1456. H32( 3d3) 0.00007 0.00007 0.00000 1457. H32( 4d3) 0.00000 0.00000 0.00000 1458. H32( 3d4) 0.00002 0.00002 0.00000 1459. H32( 4d4) 0.00000 0.00000 0.00000 1460. H32( 3d5) 0.00004 0.00004 0.00000 1461. H32( 4d5) 0.00000 0.00000 0.00000 1462. H32( 4f1) 0.00001 0.00001 0.00000 1463. H32( 4f2) 0.00002 0.00002 0.00000 1464. H32( 4f3) 0.00000 0.00000 0.00000 1465. H32( 4f4) 0.00000 0.00000 0.00000 1466. H32( 4f5) 0.00000 0.00000 0.00000 1467. H32( 4f6) 0.00000 0.00000 0.00000 1468. H32( 4f7) 0.00000 0.00000 0.00000 1469. C33( 1s ) 0.99999 0.99999 0.00000 1470. C33( 2s ) 0.52078 0.52199 0.00121 1471. C33( 3s ) 0.00085 0.00166 0.00081 1472. C33( 4s ) 0.00001 0.00001 0.00000 1473. C33( 6s ) 0.00000 0.00000 0.00000 1474. C33( 5s ) 0.00000 0.00000 0.00000 1475. C33( 7s ) 0.00000 0.00000 0.00000 1476. C33( 2px) 0.55132 0.55161 0.00028 1477. C33( 3px) 0.00087 0.00085 -0.00002 1478. C33( 4px) 0.00013 0.00053 0.00041 1479. C33( 5px) 0.00001 0.00002 0.00001 1480. C33( 2py) 0.59857 0.59867 0.00010 1481. C33( 3py) 0.00137 0.00134 -0.00003 1482. C33( 4py) 0.00006 0.00022 0.00016 1483. C33( 5py) 0.00000 0.00000 0.00000 1484. C33( 2pz) 0.42038 0.42170 0.00132 1485. C33( 3pz) 0.00070 0.00076 0.00006 1486. C33( 4pz) 0.00006 0.00014 0.00008 1487. C33( 5pz) 0.00001 0.00002 0.00001 1488. C33( 4d1) 0.00032 0.00032 0.00001 1489. C33( 3d1) 0.00020 0.00022 0.00002 1490. C33( 5d1) 0.00000 0.00000 0.00000 1491. C33( 4d2) 0.00039 0.00043 0.00004 1492. C33( 3d2) 0.00014 0.00016 0.00002 1493. C33( 5d2) 0.00000 0.00000 0.00000 1494. C33( 4d3) 0.00020 0.00021 0.00002 1495. C33( 3d3) 0.00020 0.00021 0.00001 1496. C33( 5d3) 0.00000 0.00000 0.00000 1497. C33( 4d4) 0.00027 0.00027 0.00000 1498. C33( 3d4) 0.00019 0.00019 0.00000 1499. C33( 5d4) 0.00000 0.00000 0.00000 1500. C33( 4d5) 0.00057 0.00057 0.00000 1501. C33( 3d5) 0.00016 0.00016 0.00000 1502. C33( 5d5) 0.00001 0.00001 0.00000 1503. C33( 4f1) 0.00017 0.00017 0.00000 1504. C33( 5f1) 0.00001 0.00001 0.00000 1505. C33( 4f2) 0.00024 0.00024 0.00000 1506. C33( 5f2) 0.00001 0.00001 0.00000 1507. C33( 4f3) 0.00012 0.00012 0.00000 1508. C33( 5f3) 0.00001 0.00001 0.00000 1509. C33( 4f4) 0.00006 0.00006 0.00000 1510. C33( 5f4) 0.00001 0.00001 0.00000 1511. C33( 4f5) 0.00006 0.00006 0.00000 1512. C33( 5f5) 0.00001 0.00001 0.00000 1513. C33( 4f6) 0.00004 0.00004 0.00000 1514. C33( 5f6) 0.00000 0.00000 0.00000 1515. C33( 4f7) 0.00016 0.00017 0.00000 1516. C33( 5f7) 0.00001 0.00001 0.00000 1517. C33( 5g1) 0.00006 0.00006 0.00000 1518. C33( 5g2) 0.00008 0.00008 0.00000 1519. C33( 5g3) 0.00003 0.00003 0.00000 1520. C33( 5g4) 0.00004 0.00004 0.00000 1521. C33( 5g5) 0.00004 0.00004 0.00000 1522. C33( 5g6) 0.00001 0.00001 0.00000 1523. C33( 5g7) 0.00004 0.00004 0.00000 1524. C33( 5g8) 0.00006 0.00006 0.00000 1525. C33( 5g9) 0.00008 0.00008 0.00000 1526. H34( 1s ) 0.40201 0.40280 0.00079 1527. H34( 3s ) 0.00036 0.00060 0.00024 1528. H34( 2s ) 0.00010 0.00015 0.00006 1529. H34( 4s ) 0.00000 0.00000 0.00000 1530. H34( 2px) 0.00020 0.00023 0.00003 1531. H34( 3px) 0.00003 0.00004 0.00001 1532. H34( 4px) 0.00001 0.00001 0.00000 1533. H34( 2py) 0.00013 0.00013 0.00000 1534. H34( 3py) 0.00003 0.00003 0.00000 1535. H34( 4py) 0.00001 0.00001 0.00000 1536. H34( 2pz) 0.00009 0.00009 0.00001 1537. H34( 3pz) 0.00005 0.00006 0.00001 1538. H34( 4pz) 0.00001 0.00001 0.00000 1539. H34( 3d1) 0.00004 0.00004 0.00000 1540. H34( 4d1) 0.00000 0.00000 0.00000 1541. H34( 3d2) 0.00005 0.00005 0.00000 1542. H34( 4d2) 0.00000 0.00000 0.00000 1543. H34( 3d3) 0.00004 0.00004 0.00000 1544. H34( 4d3) 0.00000 0.00000 0.00000 1545. H34( 3d4) 0.00005 0.00005 0.00000 1546. H34( 4d4) 0.00000 0.00000 0.00000 1547. H34( 3d5) 0.00002 0.00002 0.00000 1548. H34( 4d5) 0.00000 0.00000 0.00000 1549. H34( 4f1) 0.00001 0.00001 0.00000 1550. H34( 4f2) 0.00001 0.00001 0.00000 1551. H34( 4f3) 0.00000 0.00000 0.00000 1552. H34( 4f4) 0.00000 0.00000 0.00000 1553. H34( 4f5) 0.00001 0.00001 0.00000 1554. H34( 4f6) 0.00000 0.00000 0.00000 1555. H34( 4f7) 0.00002 0.00002 0.00000 1556. H35( 1s ) 0.38837 0.39080 0.00243 1557. H35( 3s ) 0.00031 0.00105 0.00074 1558. H35( 2s ) 0.00008 0.00018 0.00010 1559. H35( 4s ) 0.00000 0.00000 0.00000 1560. H35( 2px) 0.00009 0.00015 0.00005 1561. H35( 3px) 0.00002 0.00004 0.00002 1562. H35( 4px) 0.00001 0.00001 0.00000 1563. H35( 2py) 0.00030 0.00038 0.00007 1564. H35( 3py) 0.00002 0.00005 0.00003 1565. H35( 4py) 0.00000 0.00001 0.00000 1566. H35( 2pz) 0.00007 0.00007 0.00001 1567. H35( 3pz) 0.00004 0.00005 0.00002 1568. H35( 4pz) 0.00001 0.00001 0.00000 1569. H35( 3d1) 0.00005 0.00005 0.00000 1570. H35( 4d1) 0.00000 0.00000 0.00000 1571. H35( 3d2) 0.00001 0.00001 0.00000 1572. H35( 4d2) 0.00000 0.00000 0.00000 1573. H35( 3d3) 0.00007 0.00007 0.00000 1574. H35( 4d3) 0.00000 0.00000 0.00000 1575. H35( 3d4) 0.00003 0.00003 0.00000 1576. H35( 4d4) 0.00000 0.00000 0.00000 1577. H35( 3d5) 0.00002 0.00002 0.00000 1578. H35( 4d5) 0.00000 0.00000 0.00000 1579. H35( 4f1) 0.00000 0.00000 0.00000 1580. H35( 4f2) 0.00000 0.00000 0.00000 1581. H35( 4f3) 0.00001 0.00001 0.00000 1582. H35( 4f4) 0.00000 0.00000 0.00000 1583. H35( 4f5) 0.00000 0.00000 0.00000 1584. H35( 4f6) 0.00001 0.00001 0.00000 1585. H35( 4f7) 0.00001 0.00001 0.00000 1586. C36( 1s ) 0.99999 0.99999 0.00000 1587. C36( 2s ) 0.55362 0.55421 0.00058 1588. C36( 3s ) 0.00050 0.00128 0.00078 1589. C36( 4s ) 0.00001 0.00001 0.00000 1590. C36( 5s ) 0.00000 0.00000 0.00000 1591. C36( 6s ) 0.00000 0.00000 0.00000 1592. C36( 7s ) 0.00000 0.00000 0.00000 1593. C36( 2px) 0.60757 0.60833 0.00076 1594. C36( 3px) 0.00105 0.00171 0.00065 1595. C36( 4px) 0.00021 0.00076 0.00055 1596. C36( 5px) 0.00000 0.00001 0.00001 1597. C36( 2py) 0.50583 0.50641 0.00058 1598. C36( 3py) 0.00085 0.00090 0.00005 1599. C36( 4py) 0.00014 0.00042 0.00028 1600. C36( 5py) 0.00000 0.00001 0.00000 1601. C36( 2pz) 0.50969 0.51026 0.00058 1602. C36( 3pz) 0.00069 0.00073 0.00004 1603. C36( 4pz) 0.00003 0.00004 0.00001 1604. C36( 5pz) 0.00000 0.00001 0.00000 1605. C36( 4d1) 0.00061 0.00061 0.00000 1606. C36( 3d1) 0.00005 0.00005 0.00000 1607. C36( 5d1) 0.00000 0.00000 0.00000 1608. C36( 4d2) 0.00015 0.00021 0.00006 1609. C36( 3d2) 0.00014 0.00021 0.00007 1610. C36( 5d2) 0.00000 0.00000 0.00000 1611. C36( 4d3) 0.00075 0.00076 0.00001 1612. C36( 3d3) 0.00005 0.00006 0.00001 1613. C36( 5d3) 0.00001 0.00001 0.00000 1614. C36( 4d4) 0.00031 0.00034 0.00004 1615. C36( 3d4) 0.00008 0.00012 0.00003 1616. C36( 5d4) 0.00000 0.00000 0.00000 1617. C36( 4d5) 0.00047 0.00047 0.00000 1618. C36( 3d5) 0.00007 0.00008 0.00001 1619. C36( 5d5) 0.00000 0.00000 0.00000 1620. C36( 4f1) 0.00006 0.00006 0.00000 1621. C36( 5f1) 0.00001 0.00001 0.00000 1622. C36( 4f2) 0.00003 0.00003 0.00000 1623. C36( 5f2) 0.00000 0.00000 0.00000 1624. C36( 4f3) 0.00030 0.00030 0.00000 1625. C36( 5f3) 0.00001 0.00001 0.00000 1626. C36( 4f4) 0.00002 0.00002 0.00000 1627. C36( 5f4) 0.00000 0.00000 0.00000 1628. C36( 4f5) 0.00003 0.00003 0.00000 1629. C36( 5f5) 0.00001 0.00001 0.00000 1630. C36( 4f6) 0.00004 0.00004 0.00000 1631. C36( 5f6) 0.00000 0.00000 0.00000 1632. C36( 4f7) 0.00020 0.00019 -0.00001 1633. C36( 5f7) 0.00001 0.00001 0.00000 1634. C36( 5g1) 0.00006 0.00006 0.00000 1635. C36( 5g2) 0.00001 0.00001 0.00000 1636. C36( 5g3) 0.00011 0.00011 0.00000 1637. C36( 5g4) 0.00006 0.00006 0.00000 1638. C36( 5g5) 0.00007 0.00008 0.00000 1639. C36( 5g6) 0.00001 0.00001 0.00000 1640. C36( 5g7) 0.00004 0.00004 0.00000 1641. C36( 5g8) 0.00008 0.00008 0.00000 1642. C36( 5g9) 0.00008 0.00008 0.00000 1643. H37( 1s ) 0.40924 0.41144 0.00220 1644. H37( 3s ) 0.00043 0.00134 0.00091 1645. H37( 2s ) 0.00005 0.00014 0.00010 1646. H37( 4s ) 0.00000 0.00000 0.00000 1647. H37( 2px) 0.00021 0.00025 0.00004 1648. H37( 3px) 0.00001 0.00002 0.00001 1649. H37( 4px) 0.00001 0.00001 0.00000 1650. H37( 2py) 0.00013 0.00019 0.00006 1651. H37( 3py) 0.00002 0.00005 0.00003 1652. H37( 4py) 0.00001 0.00001 0.00000 1653. H37( 2pz) 0.00004 0.00004 0.00000 1654. H37( 3pz) 0.00004 0.00005 0.00001 1655. H37( 4pz) 0.00001 0.00001 0.00000 1656. H37( 3d1) 0.00003 0.00003 0.00000 1657. H37( 4d1) 0.00000 0.00000 0.00000 1658. H37( 3d2) 0.00005 0.00005 0.00000 1659. H37( 4d2) 0.00000 0.00000 0.00000 1660. H37( 3d3) 0.00003 0.00003 0.00000 1661. H37( 4d3) 0.00000 0.00000 0.00000 1662. H37( 3d4) 0.00008 0.00008 0.00000 1663. H37( 4d4) 0.00000 0.00000 0.00000 1664. H37( 3d5) 0.00001 0.00001 0.00000 1665. H37( 4d5) 0.00000 0.00000 0.00000 1666. H37( 4f1) 0.00000 0.00000 0.00000 1667. H37( 4f2) 0.00001 0.00001 0.00000 1668. H37( 4f3) 0.00001 0.00001 0.00000 1669. H37( 4f4) 0.00000 0.00000 0.00000 1670. H37( 4f5) 0.00000 0.00000 0.00000 1671. H37( 4f6) 0.00001 0.00001 0.00000 1672. H37( 4f7) 0.00002 0.00002 0.00000 1673. H38( 1s ) 0.38837 0.38982 0.00145 1674. H38( 3s ) 0.00035 0.00118 0.00082 1675. H38( 2s ) 0.00007 0.00010 0.00003 1676. H38( 4s ) 0.00000 0.00000 0.00000 1677. H38( 2px) 0.00019 0.00025 0.00006 1678. H38( 3px) 0.00002 0.00002 0.00001 1679. H38( 4px) 0.00001 0.00001 0.00000 1680. H38( 2py) 0.00015 0.00021 0.00006 1681. H38( 3py) 0.00004 0.00005 0.00001 1682. H38( 4py) 0.00000 0.00001 0.00000 1683. H38( 2pz) 0.00015 0.00017 0.00002 1684. H38( 3pz) 0.00003 0.00003 0.00000 1685. H38( 4pz) 0.00000 0.00000 0.00000 1686. H38( 3d1) 0.00001 0.00001 0.00000 1687. H38( 4d1) 0.00000 0.00000 0.00000 1688. H38( 3d2) 0.00008 0.00008 0.00000 1689. H38( 4d2) 0.00000 0.00000 0.00000 1690. H38( 3d3) 0.00002 0.00002 0.00000 1691. H38( 4d3) 0.00000 0.00000 0.00000 1692. H38( 3d4) 0.00002 0.00002 0.00000 1693. H38( 4d4) 0.00000 0.00000 0.00000 1694. H38( 3d5) 0.00006 0.00006 0.00000 1695. H38( 4d5) 0.00000 0.00000 0.00000 1696. H38( 4f1) 0.00002 0.00002 0.00000 1697. H38( 4f2) 0.00000 0.00000 0.00000 1698. H38( 4f3) 0.00002 0.00002 0.00000 1699. H38( 4f4) 0.00000 0.00000 0.00000 1700. H38( 4f5) 0.00000 0.00000 0.00000 1701. H38( 4f6) 0.00000 0.00000 0.00000 1702. H38( 4f7) 0.00000 0.00000 0.00000 1703. H39( 1s ) 0.38269 0.38166 -0.00103 1704. H39( 3s ) 0.00103 0.00052 -0.00051 1705. H39( 2s ) 0.00006 0.00011 0.00005 1706. H39( 4s ) 0.00001 0.00001 0.00000 1707. H39( 2px) 0.00019 0.00014 -0.00006 1708. H39( 3px) 0.00004 0.00003 0.00000 1709. H39( 4px) 0.00000 0.00000 0.00000 1710. H39( 2py) 0.00015 0.00014 -0.00001 1711. H39( 3py) 0.00001 0.00001 0.00000 1712. H39( 4py) 0.00000 0.00000 0.00000 1713. H39( 2pz) 0.00014 0.00015 0.00001 1714. H39( 3pz) 0.00002 0.00002 0.00000 1715. H39( 4pz) 0.00000 0.00000 0.00000 1716. H39( 3d1) 0.00004 0.00004 0.00000 1717. H39( 4d1) 0.00000 0.00000 0.00000 1718. H39( 3d2) 0.00006 0.00006 0.00000 1719. H39( 4d2) 0.00000 0.00000 0.00000 1720. H39( 3d3) 0.00001 0.00001 0.00000 1721. H39( 4d3) 0.00000 0.00000 0.00000 1722. H39( 3d4) 0.00005 0.00005 0.00000 1723. H39( 4d4) 0.00000 0.00000 0.00000 1724. H39( 3d5) 0.00001 0.00001 0.00000 1725. H39( 4d5) 0.00000 0.00000 0.00000 1726. H39( 4f1) 0.00000 0.00000 0.00000 1727. H39( 4f2) 0.00001 0.00001 0.00000 1728. H39( 4f3) 0.00001 0.00001 0.00000 1729. H39( 4f4) 0.00000 0.00000 0.00000 1730. H39( 4f5) 0.00000 0.00000 0.00000 1731. H39( 4f6) 0.00001 0.00001 0.00000 1732. H39( 4f7) 0.00002 0.00002 0.00000 1733. S40( 1s ) 1.00000 1.00000 0.00000 1734. S40( 2s ) 1.00000 1.00000 0.00000 1735. S40( 3s ) 0.89453 0.88661 -0.00791 1736. S40( 4s ) 0.00274 0.00140 -0.00134 1737. S40( 5s ) 0.00001 0.00002 0.00001 1738. S40( 6s ) 0.00000 0.00000 0.00000 1739. S40( 7s ) 0.00000 0.00000 0.00000 1740. S40( 8s ) 0.00000 0.00000 0.00000 1741. S40( 9s ) 0.00000 0.00000 0.00000 1742. S40( 2px) 1.00000 1.00000 0.00000 1743. S40( 3px) 0.87381 0.86904 -0.00477 1744. S40( 4px) 0.00152 0.00139 -0.00013 1745. S40( 5px) 0.00011 0.00011 0.00000 1746. S40( 6px) 0.00000 0.00000 0.00000 1747. S40( 7px) 0.00000 0.00000 0.00000 1748. S40( 2py) 1.00000 1.00000 0.00000 1749. S40( 3py) 0.47979 0.49146 0.01167 1750. S40( 4py) 0.00277 0.00217 -0.00060 1751. S40( 5py) 0.00009 0.00009 0.00000 1752. S40( 6py) 0.00000 0.00000 0.00000 1753. S40( 7py) 0.00000 0.00000 0.00000 1754. S40( 2pz) 1.00000 1.00000 0.00000 1755. S40( 3pz) 0.71589 0.68923 -0.02666 1756. S40( 4pz) 0.00058 0.00060 0.00002 1757. S40( 5pz) 0.00013 0.00013 0.00000 1758. S40( 6pz) 0.00000 0.00000 0.00000 1759. S40( 7pz) 0.00000 0.00000 0.00000 1760. S40( 3d1) 0.00371 0.00350 -0.00021 1761. S40( 4d1) 0.00007 0.00005 -0.00002 1762. S40( 5d1) 0.00000 0.00000 0.00000 1763. S40( 6d1) 0.00000 0.00000 0.00000 1764. S40( 3d2) 0.00423 0.00402 -0.00021 1765. S40( 4d2) 0.00011 0.00011 0.00000 1766. S40( 5d2) 0.00000 0.00000 0.00000 1767. S40( 6d2) 0.00000 0.00000 0.00000 1768. S40( 3d3) 0.00937 0.00806 -0.00131 1769. S40( 4d3) 0.00006 0.00006 0.00000 1770. S40( 5d3) 0.00001 0.00001 0.00000 1771. S40( 6d3) 0.00000 0.00000 0.00000 1772. S40( 3d4) 0.00572 0.00312 -0.00260 1773. S40( 4d4) 0.00005 0.00009 0.00004 1774. S40( 5d4) 0.00001 0.00001 0.00000 1775. S40( 6d4) 0.00000 0.00000 0.00000 1776. S40( 3d5) 0.00501 0.00351 -0.00151 1777. S40( 4d5) 0.00003 0.00002 -0.00001 1778. S40( 5d5) 0.00001 0.00001 0.00000 1779. S40( 6d5) 0.00000 0.00000 0.00000 1780. S40( 4f1) 0.00028 0.00022 -0.00007 1781. S40( 5f1) 0.00001 0.00001 0.00000 1782. S40( 4f2) 0.00011 0.00011 0.00000 1783. S40( 5f2) 0.00000 0.00000 0.00000 1784. S40( 4f3) 0.00016 0.00007 -0.00009 1785. S40( 5f3) 0.00002 0.00001 0.00000 1786. S40( 4f4) 0.00052 0.00046 -0.00007 1787. S40( 5f4) 0.00002 0.00002 0.00000 1788. S40( 4f5) 0.00034 0.00032 -0.00002 1789. S40( 5f5) 0.00001 0.00001 0.00000 1790. S40( 4f6) 0.00038 0.00038 0.00000 1791. S40( 5f6) 0.00002 0.00001 0.00000 1792. S40( 4f7) 0.00017 0.00016 0.00000 1793. S40( 5f7) 0.00001 0.00001 0.00000 1794. S40( 5g1) 0.00002 0.00002 0.00000 1795. S40( 5g2) 0.00001 0.00000 0.00000 1796. S40( 5g3) 0.00003 0.00003 0.00000 1797. S40( 5g4) 0.00002 0.00002 0.00000 1798. S40( 5g5) 0.00002 0.00001 -0.00001 1799. S40( 5g6) 0.00005 0.00004 0.00000 1800. S40( 5g7) 0.00002 0.00002 0.00000 1801. S40( 5g8) 0.00002 0.00001 0.00000 1802. S40( 5g9) 0.00002 0.00002 0.00000 ---------- Beta spin NAO deletions ---------- NEDA: Natural Energy Decomposition Analysis Deletion of the NAO Fock matrix elements between orbitals: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 9991000 10011002100310041005100610071008100910101011101210131014101510161017101810191020 10211022102310241025102610271028102910301031103210331034103510361037103810391040 10411042104310441045104610471048104910501051105210531054105510561057105810591060 10611062106310641065106610671068106910701071107210731074107510761077107810791080 10811082108310841085108610871088108910901091109210931094109510961097109810991100 11011102110311041105110611071108110911101111111211131114111511161117111811191120 11211122112311241125112611271128112911301131113211331134113511361137113811391140 11411142114311441145114611471148114911501151115211531154115511561157115811591160 11611162116311641165116611671168116911701171117211731174117511761177117811791180 11811182118311841185118611871188118911901191119211931194119511961197119811991200 12011202120312041205120612071208120912101211121212131214121512161217121812191220 12211222122312241225122612271228122912301231123212331234123512361237123812391240 12411242124312441245124612471248124912501251125212531254125512561257125812591260 12611262126312641265126612671268126912701271127212731274127512761277127812791280 12811282128312841285128612871288128912901291129212931294129512961297129812991300 13011302130313041305130613071308130913101311131213131314131513161317131813191320 13211322132313241325132613271328132913301331133213331334133513361337133813391340 13411342134313441345134613471348134913501351135213531354135513561357135813591360 13611362136313641365136613671368136913701371137213731374137513761377137813791380 13811382138313841385138613871388138913901391139213931394139513961397139813991400 14011402140314041405140614071408140914101411141214131414141514161417141814191420 14211422142314241425142614271428142914301431143214331434143514361437143814391440 14411442144314441445144614471448144914501451145214531454145514561457145814591460 14611462146314641465146614671468146914701471147214731474147514761477147814791480 14811482148314841485148614871488148914901491149214931494149514961497149814991500 15011502150315041505150615071508150915101511151215131514151515161517151815191520 15211522152315241525152615271528152915301531153215331534153515361537153815391540 15411542154315441545154615471548154915501551155215531554155515561557155815591560 15611562156315641565156615671568156915701571157215731574157515761577157815791580 15811582158315841585158615871588158915901591159215931594159515961597159815991600 16011602160316041605160616071608160916101611161216131614161516161617161816191620 16211622162316241625162616271628162916301631163216331634163516361637163816391640 16411642164316441645164616471648164916501651165216531654165516561657165816591660 16611662166316641665166616671668166916701671167216731674167516761677167816791680 16811682168316841685168616871688168916901691169216931694169516961697169816991700 17011702170317041705170617071708170917101711171217131714171517161717171817191720 172117221723172417251726172717281729173017311732 and orbitals: 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 17331734173517361737173817391740174117421743174417451746174717481749175017511752 17531754175517561757175817591760176117621763176417651766176717681769177017711772 17731774177517761777177817791780178117821783178417851786178717881789179017911792 1793179417951796179717981799180018011802 Orbital occupancies: Orbital No deletions This deletion Change ------------------------------------------------------------------------------ 1. Mo 1( 4s ) 0.99996 0.99997 0.00001 2. Mo 1( 5s ) 0.14592 0.06934 -0.07658 3. Mo 1( 6s ) 0.00174 0.00029 -0.00145 4. Mo 1( 9s ) 0.00074 0.00031 -0.00043 5. Mo 1( 8s ) 0.00009 0.00012 0.00002 6. Mo 1( 7s ) 0.00002 0.00002 0.00001 7. Mo 1(10s ) 0.00000 0.00000 0.00000 8. Mo 1( 4px) 0.99988 0.99989 0.00001 9. Mo 1( 6px) 0.00254 0.00090 -0.00164 10. Mo 1( 8px) 0.00023 0.00005 -0.00018 11. Mo 1( 5px) 0.00037 0.00010 -0.00027 12. Mo 1( 7px) 0.00002 0.00002 0.00000 13. Mo 1( 4py) 0.99985 0.99984 -0.00001 14. Mo 1( 6py) 0.00189 0.00071 -0.00118 15. Mo 1( 8py) 0.00026 0.00001 -0.00025 16. Mo 1( 5py) 0.00007 0.00011 0.00004 17. Mo 1( 7py) 0.00002 0.00001 -0.00001 18. Mo 1( 4pz) 0.99914 0.99913 -0.00001 19. Mo 1( 6pz) 0.00150 0.00110 -0.00040 20. Mo 1( 8pz) 0.00067 0.00036 -0.00031 21. Mo 1( 5pz) 0.00017 0.00012 -0.00004 22. Mo 1( 7pz) 0.00001 0.00001 0.00000 23. Mo 1( 4d1) 0.38243 0.19401 -0.18841 24. Mo 1( 5d1) 0.00583 0.00157 -0.00427 25. Mo 1( 6d1) 0.00013 0.00002 -0.00011 26. Mo 1( 7d1) 0.00001 0.00001 -0.00001 27. Mo 1( 4d2) 0.36599 0.31351 -0.05248 28. Mo 1( 5d2) 0.00351 0.00308 -0.00043 29. Mo 1( 6d2) 0.00015 0.00010 -0.00005 30. Mo 1( 7d2) 0.00002 0.00001 0.00000 31. Mo 1( 4d3) 0.40289 0.31218 -0.09071 32. Mo 1( 5d3) 0.00248 0.00207 -0.00041 33. Mo 1( 6d3) 0.00017 0.00011 -0.00006 34. Mo 1( 7d3) 0.00002 0.00001 -0.00001 35. Mo 1( 4d4) 0.88755 0.97700 0.08945 36. Mo 1( 5d4) 0.00353 0.00142 -0.00211 37. Mo 1( 6d4) 0.00019 0.00004 -0.00015 38. Mo 1( 7d4) 0.00004 0.00003 -0.00001 39. Mo 1( 4d5) 0.34322 0.30043 -0.04279 40. Mo 1( 5d5) 0.01152 0.00910 -0.00242 41. Mo 1( 6d5) 0.00021 0.00015 -0.00007 42. Mo 1( 7d5) 0.00005 0.00003 -0.00002 43. Mo 1( 5f1) 0.00044 0.00027 -0.00017 44. Mo 1( 4f1) 0.00098 0.00075 -0.00024 45. Mo 1( 6f1) 0.00001 0.00001 0.00000 46. Mo 1( 5f2) 0.00051 0.00047 -0.00005 47. Mo 1( 4f2) 0.00058 0.00041 -0.00018 48. Mo 1( 6f2) 0.00001 0.00001 0.00000 49. Mo 1( 5f3) 0.00044 0.00038 -0.00005 50. Mo 1( 4f3) 0.00058 0.00027 -0.00031 51. Mo 1( 6f3) 0.00001 0.00001 0.00000 52. Mo 1( 5f4) 0.00086 0.00042 -0.00044 53. Mo 1( 4f4) 0.00018 0.00010 -0.00008 54. Mo 1( 6f4) 0.00000 0.00000 0.00000 55. Mo 1( 5f5) 0.00051 0.00010 -0.00041 56. Mo 1( 4f5) 0.00036 0.00004 -0.00032 57. Mo 1( 6f5) 0.00000 0.00000 0.00000 58. Mo 1( 5f6) 0.00041 0.00019 -0.00022 59. Mo 1( 4f6) 0.00029 0.00007 -0.00022 60. Mo 1( 6f6) 0.00001 0.00001 0.00000 61. Mo 1( 5f7) 0.00043 0.00016 -0.00027 62. Mo 1( 4f7) 0.00019 0.00008 -0.00011 63. Mo 1( 6f7) 0.00001 0.00001 0.00000 64. Mo 1( 5g1) 0.00021 0.00013 -0.00008 65. Mo 1( 6g1) 0.00004 0.00003 0.00000 66. Mo 1( 5g2) 0.00007 0.00004 -0.00003 67. Mo 1( 6g2) 0.00004 0.00003 0.00000 68. Mo 1( 5g3) 0.00013 0.00003 -0.00010 69. Mo 1( 6g3) 0.00003 0.00003 -0.00001 70. Mo 1( 5g4) 0.00017 0.00006 -0.00011 71. Mo 1( 6g4) 0.00000 0.00000 0.00000 72. Mo 1( 5g5) 0.00022 0.00003 -0.00019 73. Mo 1( 6g5) 0.00000 0.00000 0.00000 74. Mo 1( 5g6) 0.00017 0.00002 -0.00016 75. Mo 1( 6g6) 0.00000 0.00000 0.00000 76. Mo 1( 5g7) 0.00006 0.00002 -0.00003 77. Mo 1( 6g7) 0.00000 0.00000 0.00000 78. Mo 1( 5g8) 0.00050 0.00009 -0.00040 79. Mo 1( 6g8) 0.00001 0.00000 0.00000 80. Mo 1( 5g9) 0.00010 0.00003 -0.00008 81. Mo 1( 6g9) 0.00001 0.00000 0.00000 82. S 2( 1s ) 1.00000 1.00000 0.00000 83. S 2( 2s ) 1.00000 1.00000 0.00000 84. S 2( 3s ) 0.88415 0.95500 0.07085 85. S 2( 4s ) 0.00400 0.00113 -0.00287 86. S 2( 5s ) 0.00003 0.00007 0.00003 87. S 2( 6s ) 0.00000 0.00001 0.00001 88. S 2( 7s ) 0.00000 0.00001 0.00001 89. S 2( 9s ) 0.00000 0.00000 0.00000 90. S 2( 8s ) 0.00000 0.00000 0.00000 91. S 2( 2px) 1.00000 1.00000 0.00000 92. S 2( 3px) 0.54345 0.57055 0.02711 93. S 2( 4px) 0.00254 0.00159 -0.00095 94. S 2( 5px) 0.00017 0.00022 0.00005 95. S 2( 6px) 0.00001 0.00001 0.00000 96. S 2( 7px) 0.00000 0.00000 0.00000 97. S 2( 2py) 1.00000 1.00000 0.00000 98. S 2( 3py) 0.83753 0.96726 0.12973 99. S 2( 4py) 0.00347 0.00223 -0.00124 100. S 2( 5py) 0.00015 0.00014 -0.00001 101. S 2( 6py) 0.00001 0.00001 0.00000 102. S 2( 7py) 0.00000 0.00000 0.00000 103. S 2( 2pz) 1.00000 1.00000 0.00000 104. S 2( 3pz) 0.84939 0.95168 0.10230 105. S 2( 4pz) 0.00094 0.00102 0.00008 106. S 2( 5pz) 0.00008 0.00004 -0.00004 107. S 2( 6pz) 0.00001 0.00002 0.00001 108. S 2( 7pz) 0.00000 0.00000 0.00000 109. S 2( 3d1) 0.00356 0.00091 -0.00265 110. S 2( 4d1) 0.00045 0.00028 -0.00017 111. S 2( 5d1) 0.00001 0.00000 -0.00001 112. S 2( 6d1) 0.00000 0.00000 0.00000 113. S 2( 3d2) 0.00230 0.00141 -0.00089 114. S 2( 4d2) 0.00013 0.00013 0.00000 115. S 2( 5d2) 0.00000 0.00000 0.00000 116. S 2( 6d2) 0.00000 0.00000 0.00000 117. S 2( 3d3) 0.00089 0.00033 -0.00056 118. S 2( 4d3) 0.00012 0.00016 0.00004 119. S 2( 5d3) 0.00000 0.00000 0.00000 120. S 2( 6d3) 0.00000 0.00000 0.00000 121. S 2( 3d4) 0.00475 0.00099 -0.00376 122. S 2( 4d4) 0.00046 0.00054 0.00008 123. S 2( 5d4) 0.00000 0.00001 0.00000 124. S 2( 6d4) 0.00000 0.00000 0.00000 125. S 2( 3d5) 0.00200 0.00099 -0.00100 126. S 2( 4d5) 0.00032 0.00015 -0.00017 127. S 2( 5d5) 0.00001 0.00001 0.00000 128. S 2( 6d5) 0.00000 0.00000 0.00000 129. S 2( 4f1) 0.00033 0.00028 -0.00006 130. S 2( 5f1) 0.00001 0.00001 0.00000 131. S 2( 4f2) 0.00038 0.00040 0.00002 132. S 2( 5f2) 0.00001 0.00001 0.00000 133. S 2( 4f3) 0.00011 0.00004 -0.00007 134. S 2( 5f3) 0.00001 0.00000 0.00000 135. S 2( 4f4) 0.00019 0.00024 0.00004 136. S 2( 5f4) 0.00001 0.00001 0.00000 137. S 2( 4f5) 0.00012 0.00008 -0.00004 138. S 2( 5f5) 0.00001 0.00001 -0.00001 139. S 2( 4f6) 0.00037 0.00035 -0.00002 140. S 2( 5f6) 0.00002 0.00001 -0.00001 141. S 2( 4f7) 0.00017 0.00017 0.00000 142. S 2( 5f7) 0.00005 0.00002 -0.00003 143. S 2( 5g1) 0.00000 0.00000 0.00000 144. S 2( 5g2) 0.00001 0.00001 0.00000 145. S 2( 5g3) 0.00000 0.00000 0.00000 146. S 2( 5g4) 0.00001 0.00001 0.00000 147. S 2( 5g5) 0.00001 0.00000 0.00000 148. S 2( 5g6) 0.00001 0.00001 0.00000 149. S 2( 5g7) 0.00001 0.00000 0.00000 150. S 2( 5g8) 0.00002 0.00001 -0.00001 151. S 2( 5g9) 0.00002 0.00001 -0.00001 152. S 3( 1s ) 1.00000 1.00000 0.00000 153. S 3( 2s ) 1.00000 1.00000 0.00000 154. S 3( 3s ) 0.88532 0.95588 0.07056 155. S 3( 4s ) 0.00432 0.00122 -0.00310 156. S 3( 5s ) 0.00003 0.00006 0.00003 157. S 3( 6s ) 0.00000 0.00001 0.00001 158. S 3( 7s ) 0.00000 0.00001 0.00001 159. S 3( 9s ) 0.00000 0.00000 0.00000 160. S 3( 8s ) 0.00000 0.00000 0.00000 161. S 3( 2px) 1.00000 1.00000 0.00000 162. S 3( 3px) 0.53721 0.56190 0.02470 163. S 3( 4px) 0.00260 0.00164 -0.00095 164. S 3( 5px) 0.00018 0.00023 0.00005 165. S 3( 6px) 0.00001 0.00001 0.00000 166. S 3( 7px) 0.00000 0.00000 0.00000 167. S 3( 2py) 1.00000 1.00000 0.00000 168. S 3( 3py) 0.83776 0.96700 0.12925 169. S 3( 4py) 0.00334 0.00216 -0.00117 170. S 3( 5py) 0.00015 0.00013 -0.00002 171. S 3( 6py) 0.00001 0.00001 0.00000 172. S 3( 7py) 0.00000 0.00000 0.00000 173. S 3( 2pz) 1.00000 1.00000 0.00000 174. S 3( 3pz) 0.85539 0.95875 0.10336 175. S 3( 4pz) 0.00098 0.00112 0.00014 176. S 3( 5pz) 0.00008 0.00004 -0.00004 177. S 3( 6pz) 0.00001 0.00002 0.00001 178. S 3( 7pz) 0.00000 0.00000 0.00000 179. S 3( 3d1) 0.00349 0.00095 -0.00254 180. S 3( 4d1) 0.00044 0.00028 -0.00016 181. S 3( 5d1) 0.00001 0.00000 -0.00001 182. S 3( 6d1) 0.00000 0.00000 0.00000 183. S 3( 3d2) 0.00214 0.00135 -0.00080 184. S 3( 4d2) 0.00013 0.00013 0.00000 185. S 3( 5d2) 0.00000 0.00000 0.00000 186. S 3( 6d2) 0.00000 0.00000 0.00000 187. S 3( 3d3) 0.00091 0.00031 -0.00061 188. S 3( 4d3) 0.00013 0.00016 0.00003 189. S 3( 5d3) 0.00000 0.00000 0.00000 190. S 3( 6d3) 0.00000 0.00000 0.00000 191. S 3( 3d4) 0.00473 0.00103 -0.00370 192. S 3( 4d4) 0.00048 0.00052 0.00004 193. S 3( 5d4) 0.00000 0.00001 0.00000 194. S 3( 6d4) 0.00000 0.00000 0.00000 195. S 3( 3d5) 0.00207 0.00108 -0.00099 196. S 3( 4d5) 0.00033 0.00015 -0.00018 197. S 3( 5d5) 0.00001 0.00000 0.00000 198. S 3( 6d5) 0.00000 0.00000 0.00000 199. S 3( 4f1) 0.00032 0.00025 -0.00006 200. S 3( 5f1) 0.00001 0.00001 0.00000 201. S 3( 4f2) 0.00039 0.00038 -0.00001 202. S 3( 5f2) 0.00001 0.00001 0.00000 203. S 3( 4f3) 0.00011 0.00004 -0.00007 204. S 3( 5f3) 0.00001 0.00000 0.00000 205. S 3( 4f4) 0.00018 0.00023 0.00005 206. S 3( 5f4) 0.00001 0.00001 0.00000 207. S 3( 4f5) 0.00011 0.00007 -0.00004 208. S 3( 5f5) 0.00001 0.00001 -0.00001 209. S 3( 4f6) 0.00037 0.00035 -0.00002 210. S 3( 5f6) 0.00002 0.00001 -0.00001 211. S 3( 4f7) 0.00018 0.00017 0.00000 212. S 3( 5f7) 0.00005 0.00002 -0.00003 213. S 3( 5g1) 0.00001 0.00000 0.00000 214. S 3( 5g2) 0.00001 0.00001 0.00000 215. S 3( 5g3) 0.00000 0.00000 0.00000 216. S 3( 5g4) 0.00001 0.00001 0.00000 217. S 3( 5g5) 0.00001 0.00000 0.00000 218. S 3( 5g6) 0.00001 0.00001 -0.00001 219. S 3( 5g7) 0.00001 0.00000 0.00000 220. S 3( 5g8) 0.00002 0.00001 -0.00001 221. S 3( 5g9) 0.00002 0.00001 -0.00001 222. S 4( 1s ) 1.00000 1.00000 0.00000 223. S 4( 2s ) 1.00000 1.00000 0.00000 224. S 4( 3s ) 0.89369 0.89451 0.00083 225. S 4( 4s ) 0.00200 0.00144 -0.00056 226. S 4( 6s ) 0.00003 0.00002 -0.00001 227. S 4( 5s ) 0.00000 0.00000 0.00000 228. S 4( 7s ) 0.00000 0.00000 0.00000 229. S 4( 8s ) 0.00000 0.00000 0.00000 230. S 4( 9s ) 0.00000 0.00000 0.00000 231. S 4( 2px) 1.00000 1.00000 0.00000 232. S 4( 3px) 0.58457 0.57033 -0.01423 233. S 4( 4px) 0.00180 0.00192 0.00012 234. S 4( 5px) 0.00012 0.00014 0.00002 235. S 4( 6px) 0.00001 0.00000 0.00000 236. S 4( 7px) 0.00000 0.00000 0.00000 237. S 4( 2py) 1.00000 1.00000 0.00000 238. S 4( 3py) 0.70991 0.71631 0.00640 239. S 4( 4py) 0.00229 0.00198 -0.00031 240. S 4( 5py) 0.00012 0.00010 -0.00002 241. S 4( 6py) 0.00000 0.00001 0.00000 242. S 4( 7py) 0.00000 0.00000 0.00000 243. S 4( 2pz) 1.00000 1.00000 0.00000 244. S 4( 3pz) 0.80953 0.81169 0.00216 245. S 4( 4pz) 0.00169 0.00154 -0.00015 246. S 4( 5pz) 0.00011 0.00013 0.00003 247. S 4( 6pz) 0.00000 0.00000 0.00000 248. S 4( 7pz) 0.00000 0.00000 0.00000 249. S 4( 3d1) 0.00406 0.00488 0.00082 250. S 4( 4d1) 0.00007 0.00008 0.00001 251. S 4( 5d1) 0.00000 0.00001 0.00000 252. S 4( 6d1) 0.00000 0.00000 0.00000 253. S 4( 3d2) 0.00437 0.00515 0.00079 254. S 4( 4d2) 0.00004 0.00003 -0.00001 255. S 4( 5d2) 0.00000 0.00001 0.00000 256. S 4( 6d2) 0.00000 0.00000 0.00000 257. S 4( 3d3) 0.00500 0.00502 0.00002 258. S 4( 4d3) 0.00006 0.00005 -0.00001 259. S 4( 5d3) 0.00000 0.00000 0.00000 260. S 4( 6d3) 0.00000 0.00000 0.00000 261. S 4( 3d4) 0.00665 0.00673 0.00008 262. S 4( 4d4) 0.00007 0.00006 -0.00001 263. S 4( 5d4) 0.00001 0.00001 0.00000 264. S 4( 6d4) 0.00000 0.00000 0.00000 265. S 4( 3d5) 0.00345 0.00377 0.00032 266. S 4( 4d5) 0.00005 0.00005 0.00000 267. S 4( 5d5) 0.00001 0.00001 0.00000 268. S 4( 6d5) 0.00000 0.00000 0.00000 269. S 4( 4f1) 0.00023 0.00024 0.00001 270. S 4( 5f1) 0.00001 0.00001 0.00000 271. S 4( 4f2) 0.00015 0.00016 0.00001 272. S 4( 5f2) 0.00001 0.00001 0.00000 273. S 4( 4f3) 0.00018 0.00018 0.00001 274. S 4( 5f3) 0.00001 0.00001 0.00000 275. S 4( 4f4) 0.00037 0.00035 -0.00002 276. S 4( 5f4) 0.00001 0.00001 0.00000 277. S 4( 4f5) 0.00025 0.00024 -0.00001 278. S 4( 5f5) 0.00001 0.00001 0.00000 279. S 4( 4f6) 0.00039 0.00031 -0.00009 280. S 4( 5f6) 0.00001 0.00001 0.00000 281. S 4( 4f7) 0.00013 0.00012 0.00000 282. S 4( 5f7) 0.00002 0.00002 0.00000 283. S 4( 5g1) 0.00002 0.00002 0.00000 284. S 4( 5g2) 0.00002 0.00002 0.00000 285. S 4( 5g3) 0.00001 0.00001 0.00000 286. S 4( 5g4) 0.00001 0.00001 0.00000 287. S 4( 5g5) 0.00001 0.00001 0.00000 288. S 4( 5g6) 0.00003 0.00003 0.00000 289. S 4( 5g7) 0.00001 0.00001 0.00000 290. S 4( 5g8) 0.00003 0.00003 0.00000 291. S 4( 5g9) 0.00003 0.00003 0.00000 292. S 5( 1s ) 1.00000 1.00000 0.00000 293. S 5( 2s ) 1.00000 1.00000 0.00000 294. S 5( 3s ) 0.89364 0.89466 0.00102 295. S 5( 4s ) 0.00194 0.00143 -0.00051 296. S 5( 6s ) 0.00003 0.00002 -0.00001 297. S 5( 5s ) 0.00000 0.00000 0.00000 298. S 5( 7s ) 0.00000 0.00000 0.00000 299. S 5( 8s ) 0.00000 0.00000 0.00000 300. S 5( 9s ) 0.00000 0.00000 0.00000 301. S 5( 2px) 1.00000 1.00000 0.00000 302. S 5( 3px) 0.58367 0.56928 -0.01438 303. S 5( 4px) 0.00176 0.00188 0.00013 304. S 5( 5px) 0.00012 0.00014 0.00002 305. S 5( 6px) 0.00001 0.00000 0.00000 306. S 5( 7px) 0.00000 0.00000 0.00000 307. S 5( 2py) 1.00000 1.00000 0.00000 308. S 5( 3py) 0.70727 0.71322 0.00596 309. S 5( 4py) 0.00224 0.00195 -0.00030 310. S 5( 5py) 0.00012 0.00010 -0.00002 311. S 5( 6py) 0.00000 0.00001 0.00000 312. S 5( 7py) 0.00000 0.00000 0.00000 313. S 5( 2pz) 1.00000 1.00000 0.00000 314. S 5( 3pz) 0.81325 0.81523 0.00198 315. S 5( 4pz) 0.00169 0.00153 -0.00016 316. S 5( 5pz) 0.00011 0.00013 0.00002 317. S 5( 6pz) 0.00000 0.00000 0.00000 318. S 5( 7pz) 0.00000 0.00000 0.00000 319. S 5( 3d1) 0.00407 0.00490 0.00083 320. S 5( 4d1) 0.00007 0.00007 0.00000 321. S 5( 5d1) 0.00000 0.00001 0.00000 322. S 5( 6d1) 0.00000 0.00000 0.00000 323. S 5( 3d2) 0.00416 0.00507 0.00091 324. S 5( 4d2) 0.00004 0.00003 -0.00001 325. S 5( 5d2) 0.00000 0.00001 0.00000 326. S 5( 6d2) 0.00000 0.00000 0.00000 327. S 5( 3d3) 0.00502 0.00506 0.00004 328. S 5( 4d3) 0.00006 0.00005 -0.00001 329. S 5( 5d3) 0.00000 0.00000 0.00000 330. S 5( 6d3) 0.00000 0.00000 0.00000 331. S 5( 3d4) 0.00677 0.00680 0.00003 332. S 5( 4d4) 0.00007 0.00006 -0.00001 333. S 5( 5d4) 0.00001 0.00001 0.00000 334. S 5( 6d4) 0.00000 0.00000 0.00000 335. S 5( 3d5) 0.00349 0.00376 0.00027 336. S 5( 4d5) 0.00005 0.00005 0.00001 337. S 5( 5d5) 0.00001 0.00001 0.00000 338. S 5( 6d5) 0.00000 0.00000 0.00000 339. S 5( 4f1) 0.00023 0.00024 0.00001 340. S 5( 5f1) 0.00001 0.00001 0.00000 341. S 5( 4f2) 0.00018 0.00017 0.00000 342. S 5( 5f2) 0.00001 0.00001 0.00000 343. S 5( 4f3) 0.00019 0.00019 0.00000 344. S 5( 5f3) 0.00001 0.00001 0.00000 345. S 5( 4f4) 0.00036 0.00035 -0.00001 346. S 5( 5f4) 0.00001 0.00001 0.00000 347. S 5( 4f5) 0.00024 0.00022 -0.00002 348. S 5( 5f5) 0.00001 0.00001 0.00000 349. S 5( 4f6) 0.00039 0.00031 -0.00008 350. S 5( 5f6) 0.00001 0.00001 0.00000 351. S 5( 4f7) 0.00013 0.00013 0.00000 352. S 5( 5f7) 0.00002 0.00002 0.00000 353. S 5( 5g1) 0.00002 0.00002 0.00000 354. S 5( 5g2) 0.00002 0.00002 0.00000 355. S 5( 5g3) 0.00001 0.00001 0.00000 356. S 5( 5g4) 0.00002 0.00002 0.00000 357. S 5( 5g5) 0.00001 0.00001 0.00000 358. S 5( 5g6) 0.00003 0.00003 0.00000 359. S 5( 5g7) 0.00001 0.00001 0.00000 360. S 5( 5g8) 0.00003 0.00003 0.00000 361. S 5( 5g9) 0.00003 0.00003 0.00000 362. N 6( 1s ) 0.99999 0.99999 0.00000 363. N 6( 2s ) 0.66415 0.65608 -0.00807 364. N 6( 3s ) 0.00142 0.00089 -0.00053 365. N 6( 4s ) 0.00001 0.00001 0.00000 366. N 6( 5s ) 0.00000 0.00000 0.00000 367. N 6( 6s ) 0.00000 0.00000 0.00000 368. N 6( 7s ) 0.00000 0.00000 0.00000 369. N 6( 2px) 0.74213 0.72384 -0.01828 370. N 6( 3px) 0.00227 0.00200 -0.00027 371. N 6( 4px) 0.00028 0.00021 -0.00007 372. N 6( 5px) 0.00001 0.00001 0.00000 373. N 6( 2py) 0.71564 0.70491 -0.01073 374. N 6( 3py) 0.00376 0.00297 -0.00078 375. N 6( 4py) 0.00020 0.00017 -0.00003 376. N 6( 5py) 0.00001 0.00001 0.00000 377. N 6( 2pz) 0.63614 0.63588 -0.00025 378. N 6( 3pz) 0.00290 0.00188 -0.00102 379. N 6( 4pz) 0.00022 0.00018 -0.00004 380. N 6( 5pz) 0.00001 0.00001 0.00000 381. N 6( 3d1) 0.00040 0.00040 0.00000 382. N 6( 4d1) 0.00015 0.00013 -0.00001 383. N 6( 5d1) 0.00000 0.00000 0.00000 384. N 6( 3d2) 0.00025 0.00022 -0.00002 385. N 6( 4d2) 0.00024 0.00024 -0.00001 386. N 6( 5d2) 0.00000 0.00000 0.00000 387. N 6( 3d3) 0.00064 0.00063 -0.00001 388. N 6( 4d3) 0.00013 0.00013 0.00000 389. N 6( 5d3) 0.00000 0.00000 0.00000 390. N 6( 3d4) 0.00060 0.00055 -0.00005 391. N 6( 4d4) 0.00021 0.00020 -0.00001 392. N 6( 5d4) 0.00000 0.00000 0.00000 393. N 6( 3d5) 0.00048 0.00047 -0.00002 394. N 6( 4d5) 0.00017 0.00017 0.00000 395. N 6( 5d5) 0.00000 0.00000 0.00000 396. N 6( 4f1) 0.00005 0.00005 0.00000 397. N 6( 5f1) 0.00001 0.00001 0.00000 398. N 6( 4f2) 0.00005 0.00005 0.00000 399. N 6( 5f2) 0.00000 0.00000 0.00000 400. N 6( 4f3) 0.00015 0.00015 0.00000 401. N 6( 5f3) 0.00001 0.00001 0.00000 402. N 6( 4f4) 0.00002 0.00002 0.00000 403. N 6( 5f4) 0.00000 0.00000 0.00000 404. N 6( 4f5) 0.00004 0.00004 0.00000 405. N 6( 5f5) 0.00001 0.00001 0.00000 406. N 6( 4f6) 0.00004 0.00004 0.00000 407. N 6( 5f6) 0.00001 0.00001 0.00000 408. N 6( 4f7) 0.00010 0.00010 0.00000 409. N 6( 5f7) 0.00000 0.00000 0.00000 410. N 6( 5g1) 0.00001 0.00001 0.00000 411. N 6( 5g2) 0.00000 0.00000 0.00000 412. N 6( 5g3) 0.00001 0.00001 0.00000 413. N 6( 5g4) 0.00001 0.00001 0.00000 414. N 6( 5g5) 0.00001 0.00001 0.00000 415. N 6( 5g6) 0.00000 0.00000 0.00000 416. N 6( 5g7) 0.00000 0.00000 0.00000 417. N 6( 5g8) 0.00001 0.00001 0.00000 418. N 6( 5g9) 0.00000 0.00000 0.00000 419. N 7( 1s ) 0.99999 0.99999 0.00000 420. N 7( 2s ) 0.66390 0.65586 -0.00804 421. N 7( 3s ) 0.00133 0.00084 -0.00049 422. N 7( 4s ) 0.00001 0.00001 0.00000 423. N 7( 5s ) 0.00000 0.00000 0.00000 424. N 7( 6s ) 0.00000 0.00000 0.00000 425. N 7( 7s ) 0.00000 0.00000 0.00000 426. N 7( 2px) 0.76767 0.74703 -0.02064 427. N 7( 3px) 0.00294 0.00227 -0.00067 428. N 7( 4px) 0.00027 0.00019 -0.00008 429. N 7( 5px) 0.00001 0.00001 0.00000 430. N 7( 2py) 0.69805 0.68991 -0.00814 431. N 7( 3py) 0.00346 0.00282 -0.00065 432. N 7( 4py) 0.00022 0.00019 -0.00004 433. N 7( 5py) 0.00001 0.00001 0.00000 434. N 7( 2pz) 0.62800 0.62787 -0.00013 435. N 7( 3pz) 0.00272 0.00174 -0.00098 436. N 7( 4pz) 0.00020 0.00019 -0.00002 437. N 7( 5pz) 0.00001 0.00001 0.00000 438. N 7( 3d1) 0.00036 0.00036 -0.00001 439. N 7( 4d1) 0.00016 0.00015 -0.00001 440. N 7( 5d1) 0.00000 0.00000 0.00000 441. N 7( 3d2) 0.00070 0.00068 -0.00003 442. N 7( 4d2) 0.00016 0.00015 -0.00001 443. N 7( 5d2) 0.00000 0.00000 0.00000 444. N 7( 3d3) 0.00035 0.00035 -0.00001 445. N 7( 4d3) 0.00020 0.00019 0.00000 446. N 7( 5d3) 0.00000 0.00000 0.00000 447. N 7( 3d4) 0.00060 0.00054 -0.00005 448. N 7( 4d4) 0.00019 0.00018 -0.00001 449. N 7( 5d4) 0.00000 0.00000 0.00000 450. N 7( 3d5) 0.00038 0.00037 0.00000 451. N 7( 4d5) 0.00018 0.00018 0.00000 452. N 7( 5d5) 0.00000 0.00000 0.00000 453. N 7( 4f1) 0.00012 0.00012 0.00000 454. N 7( 5f1) 0.00000 0.00000 0.00000 455. N 7( 4f2) 0.00006 0.00006 0.00000 456. N 7( 5f2) 0.00000 0.00000 0.00000 457. N 7( 4f3) 0.00005 0.00005 0.00000 458. N 7( 5f3) 0.00001 0.00001 0.00000 459. N 7( 4f4) 0.00004 0.00003 0.00000 460. N 7( 5f4) 0.00000 0.00000 0.00000 461. N 7( 4f5) 0.00007 0.00008 0.00000 462. N 7( 5f5) 0.00000 0.00000 0.00000 463. N 7( 4f6) 0.00005 0.00004 0.00000 464. N 7( 5f6) 0.00001 0.00001 0.00000 465. N 7( 4f7) 0.00009 0.00009 0.00000 466. N 7( 5f7) 0.00000 0.00000 0.00000 467. N 7( 5g1) 0.00001 0.00001 0.00000 468. N 7( 5g2) 0.00001 0.00001 0.00000 469. N 7( 5g3) 0.00001 0.00001 0.00000 470. N 7( 5g4) 0.00000 0.00000 0.00000 471. N 7( 5g5) 0.00000 0.00000 0.00000 472. N 7( 5g6) 0.00000 0.00000 0.00000 473. N 7( 5g7) 0.00001 0.00001 0.00000 474. N 7( 5g8) 0.00000 0.00000 0.00000 475. N 7( 5g9) 0.00000 0.00000 0.00000 476. O 8( 1s ) 1.00000 1.00000 0.00000 477. O 8( 2s ) 0.91624 0.91683 0.00060 478. O 8( 3s ) 0.00189 0.00103 -0.00085 479. O 8( 5s ) 0.00001 0.00001 0.00000 480. O 8( 4s ) 0.00000 0.00000 0.00000 481. O 8( 6s ) 0.00000 0.00000 0.00000 482. O 8( 7s ) 0.00000 0.00000 0.00000 483. O 8( 2px) 0.76235 0.71922 -0.04312 484. O 8( 3px) 0.00172 0.00052 -0.00120 485. O 8( 4px) 0.00005 0.00005 0.00001 486. O 8( 5px) 0.00000 0.00000 0.00000 487. O 8( 2py) 0.76941 0.68889 -0.08052 488. O 8( 3py) 0.00222 0.00045 -0.00177 489. O 8( 4py) 0.00003 0.00003 0.00000 490. O 8( 5py) 0.00000 0.00000 0.00000 491. O 8( 2pz) 0.83907 0.82168 -0.01739 492. O 8( 3pz) 0.00068 0.00071 0.00002 493. O 8( 4pz) 0.00022 0.00021 -0.00001 494. O 8( 5pz) 0.00001 0.00001 0.00000 495. O 8( 3d1) 0.00008 0.00004 -0.00005 496. O 8( 4d1) 0.00001 0.00001 -0.00001 497. O 8( 5d1) 0.00000 0.00000 0.00000 498. O 8( 3d2) 0.00326 0.00307 -0.00019 499. O 8( 4d2) 0.00002 0.00001 -0.00001 500. O 8( 5d2) 0.00000 0.00000 0.00000 501. O 8( 3d3) 0.00324 0.00298 -0.00026 502. O 8( 4d3) 0.00002 0.00000 -0.00002 503. O 8( 5d3) 0.00000 0.00000 0.00000 504. O 8( 3d4) 0.00006 0.00006 0.00000 505. O 8( 4d4) 0.00004 0.00005 0.00001 506. O 8( 5d4) 0.00000 0.00000 0.00000 507. O 8( 3d5) 0.00276 0.00256 -0.00020 508. O 8( 4d5) 0.00004 0.00003 -0.00001 509. O 8( 5d5) 0.00000 0.00000 0.00000 510. O 8( 4f1) 0.00024 0.00022 -0.00002 511. O 8( 5f1) 0.00000 0.00000 0.00000 512. O 8( 4f2) 0.00026 0.00024 -0.00002 513. O 8( 5f2) 0.00000 0.00000 0.00000 514. O 8( 4f3) 0.00026 0.00022 -0.00004 515. O 8( 5f3) 0.00000 0.00000 0.00000 516. O 8( 4f4) 0.00001 0.00001 0.00000 517. O 8( 5f4) 0.00000 0.00000 0.00000 518. O 8( 4f5) 0.00001 0.00001 0.00000 519. O 8( 5f5) 0.00000 0.00000 0.00000 520. O 8( 4f6) 0.00000 0.00000 0.00000 521. O 8( 5f6) 0.00000 0.00000 0.00000 522. O 8( 4f7) 0.00000 0.00000 0.00000 523. O 8( 5f7) 0.00000 0.00000 0.00000 524. O 8( 5g1) 0.00000 0.00000 0.00000 525. O 8( 5g2) 0.00000 0.00000 0.00000 526. O 8( 5g3) 0.00000 0.00000 0.00000 527. O 8( 5g4) 0.00000 0.00000 0.00000 528. O 8( 5g5) 0.00000 0.00000 0.00000 529. O 8( 5g6) 0.00000 0.00000 0.00000 530. O 8( 5g7) 0.00000 0.00000 0.00000 531. O 8( 5g8) 0.00000 0.00000 0.00000 532. O 8( 5g9) 0.00000 0.00000 0.00000 533. N 9( 1s ) 0.99999 0.99999 0.00000 534. N 9( 2s ) 0.66541 0.66577 0.00036 535. N 9( 3s ) 0.00091 0.00081 -0.00011 536. N 9( 5s ) 0.00002 0.00001 -0.00001 537. N 9( 4s ) 0.00000 0.00000 0.00000 538. N 9( 6s ) 0.00000 0.00000 0.00000 539. N 9( 7s ) 0.00000 0.00000 0.00000 540. N 9( 2px) 0.64835 0.64829 -0.00006 541. N 9( 3px) 0.00186 0.00141 -0.00046 542. N 9( 4px) 0.00016 0.00009 -0.00006 543. N 9( 5px) 0.00001 0.00001 0.00000 544. N 9( 2py) 0.62348 0.62329 -0.00018 545. N 9( 3py) 0.00160 0.00125 -0.00035 546. N 9( 4py) 0.00011 0.00007 -0.00004 547. N 9( 5py) 0.00001 0.00001 0.00000 548. N 9( 2pz) 0.83140 0.83323 0.00183 549. N 9( 3pz) 0.00401 0.00338 -0.00063 550. N 9( 4pz) 0.00015 0.00014 -0.00001 551. N 9( 5pz) 0.00001 0.00001 0.00000 552. N 9( 3d1) 0.00079 0.00075 -0.00004 553. N 9( 4d1) 0.00015 0.00014 0.00000 554. N 9( 5d1) 0.00000 0.00000 0.00000 555. N 9( 3d2) 0.00077 0.00068 -0.00009 556. N 9( 4d2) 0.00014 0.00014 0.00000 557. N 9( 5d2) 0.00000 0.00000 0.00000 558. N 9( 3d3) 0.00046 0.00043 -0.00003 559. N 9( 4d3) 0.00019 0.00019 0.00000 560. N 9( 5d3) 0.00000 0.00000 0.00000 561. N 9( 3d4) 0.00019 0.00019 0.00000 562. N 9( 4d4) 0.00022 0.00022 0.00000 563. N 9( 5d4) 0.00000 0.00000 0.00000 564. N 9( 3d5) 0.00048 0.00046 -0.00002 565. N 9( 4d5) 0.00013 0.00013 0.00000 566. N 9( 5d5) 0.00000 0.00000 0.00000 567. N 9( 4f1) 0.00011 0.00011 0.00000 568. N 9( 5f1) 0.00000 0.00000 0.00000 569. N 9( 4f2) 0.00010 0.00010 0.00000 570. N 9( 5f2) 0.00000 0.00000 0.00000 571. N 9( 4f3) 0.00004 0.00004 0.00000 572. N 9( 5f3) 0.00000 0.00000 0.00000 573. N 9( 4f4) 0.00003 0.00003 0.00000 574. N 9( 5f4) 0.00000 0.00000 0.00000 575. N 9( 4f5) 0.00004 0.00004 0.00000 576. N 9( 5f5) 0.00001 0.00001 0.00000 577. N 9( 4f6) 0.00012 0.00012 0.00000 578. N 9( 5f6) 0.00001 0.00001 0.00000 579. N 9( 4f7) 0.00008 0.00008 0.00000 580. N 9( 5f7) 0.00001 0.00001 0.00000 581. N 9( 5g1) 0.00001 0.00001 0.00000 582. N 9( 5g2) 0.00001 0.00001 0.00000 583. N 9( 5g3) 0.00000 0.00000 0.00000 584. N 9( 5g4) 0.00000 0.00000 0.00000 585. N 9( 5g5) 0.00000 0.00000 0.00000 586. N 9( 5g6) 0.00001 0.00001 0.00000 587. N 9( 5g7) 0.00000 0.00000 0.00000 588. N 9( 5g8) 0.00001 0.00001 0.00000 589. N 9( 5g9) 0.00001 0.00001 0.00000 590. C10( 1s ) 0.99999 0.99999 0.00000 591. C10( 2s ) 0.52301 0.52206 -0.00095 592. C10( 3s ) 0.00072 0.00062 -0.00010 593. C10( 4s ) 0.00001 0.00001 0.00000 594. C10( 6s ) 0.00000 0.00000 0.00000 595. C10( 5s ) 0.00000 0.00000 0.00000 596. C10( 7s ) 0.00000 0.00000 0.00000 597. C10( 2px) 0.61074 0.61090 0.00015 598. C10( 4px) 0.00146 0.00139 -0.00008 599. C10( 3px) 0.00022 0.00013 -0.00009 600. C10( 5px) 0.00000 0.00000 0.00000 601. C10( 2py) 0.53783 0.53752 -0.00031 602. C10( 4py) 0.00083 0.00075 -0.00008 603. C10( 3py) 0.00008 0.00008 0.00000 604. C10( 5py) 0.00001 0.00001 0.00000 605. C10( 2pz) 0.41898 0.41881 -0.00017 606. C10( 4pz) 0.00084 0.00084 0.00000 607. C10( 3pz) 0.00006 0.00005 -0.00001 608. C10( 5pz) 0.00001 0.00001 0.00000 609. C10( 4d1) 0.00055 0.00054 -0.00001 610. C10( 3d1) 0.00007 0.00006 -0.00001 611. C10( 5d1) 0.00000 0.00000 0.00000 612. C10( 4d2) 0.00010 0.00009 -0.00001 613. C10( 3d2) 0.00027 0.00026 0.00000 614. C10( 5d2) 0.00000 0.00000 0.00000 615. C10( 4d3) 0.00055 0.00055 -0.00001 616. C10( 3d3) 0.00010 0.00009 0.00000 617. C10( 5d3) 0.00001 0.00001 0.00000 618. C10( 4d4) 0.00026 0.00025 -0.00001 619. C10( 3d4) 0.00031 0.00030 -0.00001 620. C10( 5d4) 0.00000 0.00000 0.00000 621. C10( 4d5) 0.00047 0.00047 0.00000 622. C10( 3d5) 0.00022 0.00021 0.00000 623. C10( 5d5) 0.00000 0.00000 0.00000 624. C10( 4f1) 0.00011 0.00011 0.00000 625. C10( 5f1) 0.00001 0.00001 0.00000 626. C10( 4f2) 0.00009 0.00009 0.00000 627. C10( 5f2) 0.00001 0.00001 0.00000 628. C10( 4f3) 0.00035 0.00035 0.00000 629. C10( 5f3) 0.00001 0.00001 0.00000 630. C10( 4f4) 0.00003 0.00003 0.00000 631. C10( 5f4) 0.00000 0.00000 0.00000 632. C10( 4f5) 0.00007 0.00007 0.00000 633. C10( 5f5) 0.00001 0.00001 0.00000 634. C10( 4f6) 0.00002 0.00002 0.00000 635. C10( 5f6) 0.00000 0.00000 0.00000 636. C10( 4f7) 0.00019 0.00019 0.00000 637. C10( 5f7) 0.00001 0.00001 0.00000 638. C10( 5g1) 0.00004 0.00004 0.00000 639. C10( 5g2) 0.00001 0.00001 0.00000 640. C10( 5g3) 0.00010 0.00010 0.00000 641. C10( 5g4) 0.00004 0.00004 0.00000 642. C10( 5g5) 0.00007 0.00007 0.00000 643. C10( 5g6) 0.00000 0.00000 0.00000 644. C10( 5g7) 0.00004 0.00004 0.00000 645. C10( 5g8) 0.00008 0.00008 0.00000 646. C10( 5g9) 0.00007 0.00007 0.00000 647. H11( 1s ) 0.37942 0.37781 -0.00161 648. H11( 3s ) 0.00082 0.00029 -0.00053 649. H11( 2s ) 0.00006 0.00008 0.00003 650. H11( 4s ) 0.00000 0.00000 0.00000 651. H11( 2px) 0.00022 0.00016 -0.00006 652. H11( 3px) 0.00006 0.00005 -0.00001 653. H11( 4px) 0.00001 0.00000 0.00000 654. H11( 2py) 0.00016 0.00015 -0.00001 655. H11( 3py) 0.00003 0.00002 0.00000 656. H11( 4py) 0.00000 0.00000 0.00000 657. H11( 2pz) 0.00012 0.00010 -0.00001 658. H11( 3pz) 0.00003 0.00003 0.00000 659. H11( 4pz) 0.00001 0.00000 0.00000 660. H11( 3d1) 0.00004 0.00004 0.00000 661. H11( 4d1) 0.00000 0.00000 0.00000 662. H11( 3d2) 0.00006 0.00006 -0.00001 663. H11( 4d2) 0.00000 0.00000 0.00000 664. H11( 3d3) 0.00002 0.00002 0.00000 665. H11( 4d3) 0.00000 0.00000 0.00000 666. H11( 3d4) 0.00006 0.00006 0.00000 667. H11( 4d4) 0.00000 0.00000 0.00000 668. H11( 3d5) 0.00002 0.00002 0.00000 669. H11( 4d5) 0.00000 0.00000 0.00000 670. H11( 4f1) 0.00000 0.00000 0.00000 671. H11( 4f2) 0.00001 0.00001 0.00000 672. H11( 4f3) 0.00001 0.00001 0.00000 673. H11( 4f4) 0.00000 0.00000 0.00000 674. H11( 4f5) 0.00000 0.00000 0.00000 675. H11( 4f6) 0.00001 0.00001 0.00000 676. H11( 4f7) 0.00002 0.00002 0.00000 677. H12( 1s ) 0.40163 0.39869 -0.00294 678. H12( 2s ) 0.00046 0.00038 -0.00008 679. H12( 3s ) 0.00006 0.00006 0.00000 680. H12( 4s ) 0.00000 0.00000 0.00000 681. H12( 2px) 0.00027 0.00026 -0.00001 682. H12( 3px) 0.00001 0.00001 0.00000 683. H12( 4px) 0.00001 0.00001 0.00000 684. H12( 2py) 0.00014 0.00014 0.00000 685. H12( 3py) 0.00003 0.00003 0.00000 686. H12( 4py) 0.00001 0.00001 0.00000 687. H12( 2pz) 0.00005 0.00005 0.00000 688. H12( 3pz) 0.00004 0.00004 0.00000 689. H12( 4pz) 0.00001 0.00001 0.00000 690. H12( 3d1) 0.00003 0.00003 0.00000 691. H12( 4d1) 0.00000 0.00000 0.00000 692. H12( 3d2) 0.00006 0.00006 0.00000 693. H12( 4d2) 0.00000 0.00000 0.00000 694. H12( 3d3) 0.00002 0.00002 0.00000 695. H12( 4d3) 0.00000 0.00000 0.00000 696. H12( 3d4) 0.00006 0.00006 0.00000 697. H12( 4d4) 0.00000 0.00000 0.00000 698. H12( 3d5) 0.00002 0.00002 0.00000 699. H12( 4d5) 0.00000 0.00000 0.00000 700. H12( 4f1) 0.00000 0.00000 0.00000 701. H12( 4f2) 0.00001 0.00001 0.00000 702. H12( 4f3) 0.00001 0.00001 0.00000 703. H12( 4f4) 0.00000 0.00000 0.00000 704. H12( 4f5) 0.00001 0.00001 0.00000 705. H12( 4f6) 0.00001 0.00001 0.00000 706. H12( 4f7) 0.00002 0.00002 0.00000 707. C13( 1s ) 0.99999 0.99999 0.00000 708. C13( 2s ) 0.52055 0.52042 -0.00013 709. C13( 3s ) 0.00093 0.00091 -0.00002 710. C13( 4s ) 0.00001 0.00001 0.00000 711. C13( 6s ) 0.00000 0.00000 0.00000 712. C13( 5s ) 0.00000 0.00000 0.00000 713. C13( 7s ) 0.00000 0.00000 0.00000 714. C13( 2px) 0.51442 0.51440 -0.00003 715. C13( 3px) 0.00093 0.00087 -0.00006 716. C13( 4px) 0.00007 0.00006 -0.00001 717. C13( 5px) 0.00001 0.00001 0.00000 718. C13( 2py) 0.49097 0.49104 0.00007 719. C13( 3py) 0.00092 0.00088 -0.00004 720. C13( 4py) 0.00005 0.00004 0.00000 721. C13( 5py) 0.00001 0.00001 0.00000 722. C13( 2pz) 0.56589 0.56576 -0.00012 723. C13( 3pz) 0.00111 0.00101 -0.00010 724. C13( 4pz) 0.00014 0.00013 0.00000 725. C13( 5pz) 0.00001 0.00000 0.00000 726. C13( 4d1) 0.00057 0.00057 0.00000 727. C13( 3d1) 0.00013 0.00012 0.00000 728. C13( 5d1) 0.00001 0.00001 0.00000 729. C13( 4d2) 0.00013 0.00013 0.00000 730. C13( 3d2) 0.00029 0.00028 -0.00001 731. C13( 5d2) 0.00000 0.00000 0.00000 732. C13( 4d3) 0.00046 0.00046 0.00000 733. C13( 3d3) 0.00010 0.00008 -0.00002 734. C13( 5d3) 0.00000 0.00000 0.00000 735. C13( 4d4) 0.00020 0.00021 0.00000 736. C13( 3d4) 0.00020 0.00019 -0.00001 737. C13( 5d4) 0.00000 0.00000 0.00000 738. C13( 4d5) 0.00038 0.00038 0.00000 739. C13( 3d5) 0.00018 0.00018 -0.00001 740. C13( 5d5) 0.00000 0.00000 0.00000 741. C13( 4f1) 0.00005 0.00004 0.00000 742. C13( 5f1) 0.00001 0.00001 0.00000 743. C13( 4f2) 0.00005 0.00005 0.00000 744. C13( 5f2) 0.00001 0.00001 0.00000 745. C13( 4f3) 0.00031 0.00031 0.00000 746. C13( 5f3) 0.00001 0.00001 0.00000 747. C13( 4f4) 0.00005 0.00005 0.00000 748. C13( 5f4) 0.00000 0.00000 0.00000 749. C13( 4f5) 0.00010 0.00010 0.00000 750. C13( 5f5) 0.00001 0.00001 0.00000 751. C13( 4f6) 0.00008 0.00008 0.00000 752. C13( 5f6) 0.00001 0.00001 0.00000 753. C13( 4f7) 0.00022 0.00022 0.00000 754. C13( 5f7) 0.00001 0.00001 0.00000 755. C13( 5g1) 0.00004 0.00004 0.00000 756. C13( 5g2) 0.00002 0.00002 0.00000 757. C13( 5g3) 0.00009 0.00009 0.00000 758. C13( 5g4) 0.00005 0.00005 0.00000 759. C13( 5g5) 0.00007 0.00007 0.00000 760. C13( 5g6) 0.00002 0.00002 0.00000 761. C13( 5g7) 0.00003 0.00003 0.00000 762. C13( 5g8) 0.00007 0.00007 0.00000 763. C13( 5g9) 0.00005 0.00005 0.00000 764. H14( 1s ) 0.40281 0.40293 0.00012 765. H14( 3s ) 0.00036 0.00036 0.00000 766. H14( 2s ) 0.00010 0.00009 -0.00001 767. H14( 4s ) 0.00000 0.00000 0.00000 768. H14( 2px) 0.00022 0.00021 0.00000 769. H14( 3px) 0.00005 0.00004 0.00000 770. H14( 4px) 0.00001 0.00001 0.00000 771. H14( 2py) 0.00008 0.00008 0.00000 772. H14( 3py) 0.00003 0.00003 0.00000 773. H14( 4py) 0.00001 0.00001 0.00000 774. H14( 2pz) 0.00011 0.00011 0.00000 775. H14( 3pz) 0.00003 0.00002 0.00000 776. H14( 4pz) 0.00001 0.00001 0.00000 777. H14( 3d1) 0.00004 0.00004 0.00000 778. H14( 4d1) 0.00000 0.00000 0.00000 779. H14( 3d2) 0.00006 0.00006 0.00000 780. H14( 4d2) 0.00000 0.00000 0.00000 781. H14( 3d3) 0.00001 0.00001 0.00000 782. H14( 4d3) 0.00000 0.00000 0.00000 783. H14( 3d4) 0.00007 0.00007 0.00000 784. H14( 4d4) 0.00000 0.00000 0.00000 785. H14( 3d5) 0.00002 0.00002 0.00000 786. H14( 4d5) 0.00000 0.00000 0.00000 787. H14( 4f1) 0.00000 0.00000 0.00000 788. H14( 4f2) 0.00001 0.00001 0.00000 789. H14( 4f3) 0.00000 0.00000 0.00000 790. H14( 4f4) 0.00000 0.00000 0.00000 791. H14( 4f5) 0.00000 0.00000 0.00000 792. H14( 4f6) 0.00001 0.00001 0.00000 793. H14( 4f7) 0.00002 0.00002 0.00000 794. H15( 1s ) 0.38896 0.38897 0.00000 795. H15( 3s ) 0.00039 0.00037 -0.00001 796. H15( 2s ) 0.00009 0.00008 -0.00001 797. H15( 4s ) 0.00000 0.00000 0.00000 798. H15( 2px) 0.00007 0.00006 0.00000 799. H15( 3px) 0.00002 0.00002 0.00000 800. H15( 4px) 0.00001 0.00001 0.00000 801. H15( 2py) 0.00014 0.00015 0.00000 802. H15( 3py) 0.00003 0.00003 0.00000 803. H15( 4py) 0.00001 0.00001 0.00000 804. H15( 2pz) 0.00026 0.00025 -0.00001 805. H15( 3pz) 0.00003 0.00002 0.00000 806. H15( 4pz) 0.00001 0.00001 0.00000 807. H15( 3d1) 0.00001 0.00001 0.00000 808. H15( 4d1) 0.00000 0.00000 0.00000 809. H15( 3d2) 0.00005 0.00005 0.00000 810. H15( 4d2) 0.00000 0.00000 0.00000 811. H15( 3d3) 0.00004 0.00004 0.00000 812. H15( 4d3) 0.00000 0.00000 0.00000 813. H15( 3d4) 0.00004 0.00004 0.00000 814. H15( 4d4) 0.00000 0.00000 0.00000 815. H15( 3d5) 0.00005 0.00005 0.00000 816. H15( 4d5) 0.00000 0.00000 0.00000 817. H15( 4f1) 0.00001 0.00001 0.00000 818. H15( 4f2) 0.00001 0.00001 0.00000 819. H15( 4f3) 0.00002 0.00002 0.00000 820. H15( 4f4) 0.00001 0.00000 0.00000 821. H15( 4f5) 0.00000 0.00000 0.00000 822. H15( 4f6) 0.00000 0.00000 0.00000 823. H15( 4f7) 0.00000 0.00000 0.00000 824. C16( 1s ) 0.99999 0.99999 0.00000 825. C16( 2s ) 0.55382 0.55393 0.00011 826. C16( 3s ) 0.00048 0.00036 -0.00012 827. C16( 4s ) 0.00001 0.00001 0.00000 828. C16( 5s ) 0.00000 0.00000 0.00000 829. C16( 6s ) 0.00000 0.00000 0.00000 830. C16( 7s ) 0.00000 0.00000 0.00000 831. C16( 2px) 0.59462 0.59529 0.00068 832. C16( 3px) 0.00116 0.00094 -0.00022 833. C16( 4px) 0.00017 0.00009 -0.00008 834. C16( 5px) 0.00001 0.00000 0.00000 835. C16( 2py) 0.45533 0.45594 0.00061 836. C16( 3py) 0.00075 0.00068 -0.00008 837. C16( 4py) 0.00014 0.00012 -0.00002 838. C16( 5py) 0.00000 0.00000 0.00000 839. C16( 2pz) 0.57236 0.57249 0.00013 840. C16( 3pz) 0.00082 0.00081 0.00000 841. C16( 4pz) 0.00002 0.00002 0.00000 842. C16( 5pz) 0.00000 0.00000 0.00000 843. C16( 4d1) 0.00049 0.00048 -0.00001 844. C16( 3d1) 0.00009 0.00008 -0.00001 845. C16( 5d1) 0.00000 0.00000 0.00000 846. C16( 4d2) 0.00046 0.00045 -0.00001 847. C16( 3d2) 0.00006 0.00005 -0.00001 848. C16( 5d2) 0.00000 0.00000 0.00000 849. C16( 4d3) 0.00057 0.00056 0.00000 850. C16( 3d3) 0.00008 0.00007 -0.00001 851. C16( 5d3) 0.00000 0.00000 0.00000 852. C16( 4d4) 0.00038 0.00036 -0.00002 853. C16( 3d4) 0.00011 0.00008 -0.00003 854. C16( 5d4) 0.00000 0.00000 0.00000 855. C16( 4d5) 0.00042 0.00041 -0.00001 856. C16( 3d5) 0.00006 0.00005 -0.00001 857. C16( 5d5) 0.00000 0.00000 0.00000 858. C16( 4f1) 0.00009 0.00009 0.00000 859. C16( 5f1) 0.00000 0.00000 0.00000 860. C16( 4f2) 0.00012 0.00012 0.00000 861. C16( 5f2) 0.00000 0.00000 0.00000 862. C16( 4f3) 0.00004 0.00004 0.00000 863. C16( 5f3) 0.00001 0.00001 0.00000 864. C16( 4f4) 0.00008 0.00008 0.00000 865. C16( 5f4) 0.00000 0.00000 0.00000 866. C16( 4f5) 0.00014 0.00014 0.00000 867. C16( 5f5) 0.00001 0.00001 0.00000 868. C16( 4f6) 0.00003 0.00002 0.00000 869. C16( 5f6) 0.00001 0.00001 0.00000 870. C16( 4f7) 0.00017 0.00016 -0.00001 871. C16( 5f7) 0.00001 0.00001 0.00000 872. C16( 5g1) 0.00005 0.00005 0.00000 873. C16( 5g2) 0.00009 0.00009 0.00000 874. C16( 5g3) 0.00005 0.00005 0.00000 875. C16( 5g4) 0.00004 0.00004 0.00000 876. C16( 5g5) 0.00008 0.00008 0.00000 877. C16( 5g6) 0.00005 0.00005 0.00000 878. C16( 5g7) 0.00007 0.00007 0.00000 879. C16( 5g8) 0.00005 0.00005 0.00000 880. C16( 5g9) 0.00005 0.00005 0.00000 881. H17( 1s ) 0.38757 0.38674 -0.00082 882. H17( 3s ) 0.00062 0.00019 -0.00043 883. H17( 2s ) 0.00007 0.00009 0.00002 884. H17( 4s ) 0.00000 0.00000 0.00000 885. H17( 2px) 0.00014 0.00009 -0.00005 886. H17( 3px) 0.00004 0.00003 -0.00001 887. H17( 4px) 0.00001 0.00000 0.00000 888. H17( 2py) 0.00011 0.00010 -0.00001 889. H17( 3py) 0.00002 0.00001 -0.00001 890. H17( 4py) 0.00000 0.00000 0.00000 891. H17( 2pz) 0.00019 0.00017 -0.00002 892. H17( 3pz) 0.00003 0.00002 0.00000 893. H17( 4pz) 0.00000 0.00000 0.00000 894. H17( 3d1) 0.00004 0.00004 0.00000 895. H17( 4d1) 0.00000 0.00000 0.00000 896. H17( 3d2) 0.00002 0.00002 0.00000 897. H17( 4d2) 0.00000 0.00000 0.00000 898. H17( 3d3) 0.00003 0.00003 0.00000 899. H17( 4d3) 0.00000 0.00000 0.00000 900. H17( 3d4) 0.00005 0.00005 0.00000 901. H17( 4d4) 0.00000 0.00000 0.00000 902. H17( 3d5) 0.00004 0.00005 0.00000 903. H17( 4d5) 0.00000 0.00000 0.00000 904. H17( 4f1) 0.00001 0.00001 0.00000 905. H17( 4f2) 0.00001 0.00000 0.00000 906. H17( 4f3) 0.00000 0.00000 0.00000 907. H17( 4f4) 0.00000 0.00000 0.00000 908. H17( 4f5) 0.00002 0.00002 0.00000 909. H17( 4f6) 0.00000 0.00000 0.00000 910. H17( 4f7) 0.00001 0.00001 0.00000 911. H18( 1s ) 0.38390 0.38354 -0.00036 912. H18( 3s ) 0.00054 0.00038 -0.00016 913. H18( 2s ) 0.00006 0.00005 -0.00001 914. H18( 4s ) 0.00000 0.00000 0.00000 915. H18( 2px) 0.00023 0.00019 -0.00005 916. H18( 3px) 0.00003 0.00002 -0.00001 917. H18( 4px) 0.00001 0.00000 0.00000 918. H18( 2py) 0.00014 0.00010 -0.00004 919. H18( 3py) 0.00004 0.00003 0.00000 920. H18( 4py) 0.00000 0.00000 0.00000 921. H18( 2pz) 0.00021 0.00021 0.00000 922. H18( 3pz) 0.00002 0.00002 0.00000 923. H18( 4pz) 0.00000 0.00000 0.00000 924. H18( 3d1) 0.00002 0.00002 0.00000 925. H18( 4d1) 0.00000 0.00000 0.00000 926. H18( 3d2) 0.00005 0.00005 0.00000 927. H18( 4d2) 0.00000 0.00000 0.00000 928. H18( 3d3) 0.00005 0.00004 0.00000 929. H18( 4d3) 0.00000 0.00000 0.00000 930. H18( 3d4) 0.00002 0.00002 0.00000 931. H18( 4d4) 0.00000 0.00000 0.00000 932. H18( 3d5) 0.00007 0.00007 0.00000 933. H18( 4d5) 0.00000 0.00000 0.00000 934. H18( 4f1) 0.00001 0.00001 0.00000 935. H18( 4f2) 0.00002 0.00002 0.00000 936. H18( 4f3) 0.00001 0.00001 0.00000 937. H18( 4f4) 0.00000 0.00000 0.00000 938. H18( 4f5) 0.00000 0.00000 0.00000 939. H18( 4f6) 0.00000 0.00000 0.00000 940. H18( 4f7) 0.00000 0.00000 0.00000 941. H19( 1s ) 0.40878 0.40584 -0.00294 942. H19( 3s ) 0.00042 0.00036 -0.00006 943. H19( 2s ) 0.00004 0.00005 0.00001 944. H19( 4s ) 0.00000 0.00000 0.00000 945. H19( 2px) 0.00024 0.00022 -0.00002 946. H19( 3px) 0.00002 0.00002 0.00000 947. H19( 4px) 0.00001 0.00001 0.00000 948. H19( 2py) 0.00009 0.00009 0.00000 949. H19( 3py) 0.00004 0.00003 0.00000 950. H19( 4py) 0.00001 0.00001 0.00000 951. H19( 2pz) 0.00005 0.00005 0.00000 952. H19( 3pz) 0.00002 0.00001 0.00000 953. H19( 4pz) 0.00001 0.00001 0.00000 954. H19( 3d1) 0.00004 0.00004 0.00000 955. H19( 4d1) 0.00000 0.00000 0.00000 956. H19( 3d2) 0.00005 0.00005 0.00000 957. H19( 4d2) 0.00000 0.00000 0.00000 958. H19( 3d3) 0.00002 0.00002 0.00000 959. H19( 4d3) 0.00000 0.00000 0.00000 960. H19( 3d4) 0.00005 0.00005 0.00000 961. H19( 4d4) 0.00000 0.00000 0.00000 962. H19( 3d5) 0.00002 0.00002 0.00000 963. H19( 4d5) 0.00000 0.00000 0.00000 964. H19( 4f1) 0.00000 0.00000 0.00000 965. H19( 4f2) 0.00001 0.00001 0.00000 966. H19( 4f3) 0.00000 0.00000 0.00000 967. H19( 4f4) 0.00000 0.00000 0.00000 968. H19( 4f5) 0.00000 0.00000 0.00000 969. H19( 4f6) 0.00001 0.00001 0.00000 970. H19( 4f7) 0.00002 0.00002 0.00000 971. C20( 1s ) 0.99999 0.99999 0.00000 972. C20( 2s ) 0.55445 0.55312 -0.00133 973. C20( 3s ) 0.00041 0.00036 -0.00004 974. C20( 4s ) 0.00001 0.00001 0.00000 975. C20( 5s ) 0.00000 0.00000 0.00000 976. C20( 6s ) 0.00000 0.00000 0.00000 977. C20( 7s ) 0.00000 0.00000 0.00000 978. C20( 2px) 0.49029 0.48899 -0.00130 979. C20( 3px) 0.00116 0.00073 -0.00042 980. C20( 4px) 0.00014 0.00003 -0.00011 981. C20( 5px) 0.00001 0.00000 0.00000 982. C20( 2py) 0.61283 0.61172 -0.00111 983. C20( 3py) 0.00079 0.00070 -0.00009 984. C20( 4py) 0.00004 0.00002 -0.00002 985. C20( 5py) 0.00001 0.00001 0.00000 986. C20( 2pz) 0.52161 0.52219 0.00058 987. C20( 3pz) 0.00073 0.00060 -0.00013 988. C20( 4pz) 0.00022 0.00017 -0.00005 989. C20( 5pz) 0.00001 0.00001 0.00000 990. C20( 4d1) 0.00042 0.00042 -0.00001 991. C20( 3d1) 0.00006 0.00004 -0.00001 992. C20( 5d1) 0.00000 0.00000 0.00000 993. C20( 4d2) 0.00062 0.00059 -0.00003 994. C20( 3d2) 0.00007 0.00006 -0.00001 995. C20( 5d2) 0.00000 0.00000 0.00000 996. C20( 4d3) 0.00018 0.00015 -0.00002 997. C20( 3d3) 0.00008 0.00007 -0.00001 998. C20( 5d3) 0.00000 0.00000 0.00000 999. C20( 4d4) 0.00057 0.00055 -0.00002 1000. C20( 3d4) 0.00008 0.00006 -0.00002 1001. C20( 5d4) 0.00000 0.00000 0.00000 1002. C20( 4d5) 0.00053 0.00050 -0.00003 1003. C20( 3d5) 0.00006 0.00005 -0.00001 1004. C20( 5d5) 0.00000 0.00000 0.00000 1005. C20( 4f1) 0.00017 0.00017 0.00000 1006. C20( 5f1) 0.00000 0.00000 0.00000 1007. C20( 4f2) 0.00013 0.00012 0.00000 1008. C20( 5f2) 0.00001 0.00001 0.00000 1009. C20( 4f3) 0.00006 0.00005 0.00000 1010. C20( 5f3) 0.00000 0.00000 0.00000 1011. C20( 4f4) 0.00006 0.00005 0.00000 1012. C20( 5f4) 0.00000 0.00000 0.00000 1013. C20( 4f5) 0.00003 0.00003 0.00000 1014. C20( 5f5) 0.00001 0.00001 0.00000 1015. C20( 4f6) 0.00010 0.00009 0.00000 1016. C20( 5f6) 0.00000 0.00000 0.00000 1017. C20( 4f7) 0.00013 0.00013 0.00000 1018. C20( 5f7) 0.00001 0.00001 0.00000 1019. C20( 5g1) 0.00008 0.00008 0.00000 1020. C20( 5g2) 0.00008 0.00008 0.00000 1021. C20( 5g3) 0.00005 0.00005 0.00000 1022. C20( 5g4) 0.00004 0.00004 0.00000 1023. C20( 5g5) 0.00004 0.00004 0.00000 1024. C20( 5g6) 0.00004 0.00004 0.00000 1025. C20( 5g7) 0.00004 0.00004 0.00000 1026. C20( 5g8) 0.00007 0.00007 0.00000 1027. C20( 5g9) 0.00008 0.00008 0.00000 1028. H21( 1s ) 0.38863 0.38835 -0.00028 1029. H21( 3s ) 0.00046 0.00011 -0.00035 1030. H21( 2s ) 0.00011 0.00007 -0.00003 1031. H21( 4s ) 0.00000 0.00000 0.00000 1032. H21( 2px) 0.00013 0.00009 -0.00005 1033. H21( 3px) 0.00004 0.00003 -0.00001 1034. H21( 4px) 0.00001 0.00000 0.00000 1035. H21( 2py) 0.00024 0.00023 -0.00001 1036. H21( 3py) 0.00002 0.00002 0.00000 1037. H21( 4py) 0.00000 0.00000 0.00000 1038. H21( 2pz) 0.00009 0.00007 -0.00003 1039. H21( 3pz) 0.00003 0.00001 -0.00001 1040. H21( 4pz) 0.00001 0.00000 0.00000 1041. H21( 3d1) 0.00006 0.00006 0.00000 1042. H21( 4d1) 0.00000 0.00000 0.00000 1043. H21( 3d2) 0.00001 0.00001 0.00000 1044. H21( 4d2) 0.00000 0.00000 0.00000 1045. H21( 3d3) 0.00006 0.00006 0.00000 1046. H21( 4d3) 0.00000 0.00000 0.00000 1047. H21( 3d4) 0.00004 0.00004 0.00000 1048. H21( 4d4) 0.00000 0.00000 0.00000 1049. H21( 3d5) 0.00002 0.00001 0.00000 1050. H21( 4d5) 0.00000 0.00000 0.00000 1051. H21( 4f1) 0.00000 0.00000 0.00000 1052. H21( 4f2) 0.00000 0.00000 0.00000 1053. H21( 4f3) 0.00001 0.00001 0.00000 1054. H21( 4f4) 0.00000 0.00000 0.00000 1055. H21( 4f5) 0.00000 0.00000 0.00000 1056. H21( 4f6) 0.00002 0.00002 0.00000 1057. H21( 4f7) 0.00001 0.00001 0.00000 1058. H22( 1s ) 0.37999 0.37897 -0.00102 1059. H22( 3s ) 0.00102 0.00011 -0.00091 1060. H22( 2s ) 0.00018 0.00008 -0.00009 1061. H22( 4s ) 0.00001 0.00000 0.00000 1062. H22( 2px) 0.00022 0.00012 -0.00010 1063. H22( 3px) 0.00004 0.00003 -0.00002 1064. H22( 4px) 0.00001 0.00000 0.00000 1065. H22( 2py) 0.00022 0.00017 -0.00005 1066. H22( 3py) 0.00003 0.00001 -0.00001 1067. H22( 4py) 0.00000 0.00000 0.00000 1068. H22( 2pz) 0.00012 0.00009 -0.00003 1069. H22( 3pz) 0.00002 0.00002 -0.00001 1070. H22( 4pz) 0.00000 0.00000 0.00000 1071. H22( 3d1) 0.00003 0.00003 0.00000 1072. H22( 4d1) 0.00000 0.00000 0.00000 1073. H22( 3d2) 0.00003 0.00003 0.00000 1074. H22( 4d2) 0.00000 0.00000 0.00000 1075. H22( 3d3) 0.00003 0.00003 0.00000 1076. H22( 4d3) 0.00000 0.00000 0.00000 1077. H22( 3d4) 0.00006 0.00006 0.00000 1078. H22( 4d4) 0.00000 0.00000 0.00000 1079. H22( 3d5) 0.00002 0.00002 0.00000 1080. H22( 4d5) 0.00000 0.00000 0.00000 1081. H22( 4f1) 0.00001 0.00001 0.00000 1082. H22( 4f2) 0.00001 0.00001 0.00000 1083. H22( 4f3) 0.00000 0.00000 0.00000 1084. H22( 4f4) 0.00000 0.00000 0.00000 1085. H22( 4f5) 0.00001 0.00001 0.00000 1086. H22( 4f6) 0.00001 0.00001 0.00000 1087. H22( 4f7) 0.00002 0.00002 0.00000 1088. H23( 1s ) 0.41007 0.40724 -0.00283 1089. H23( 3s ) 0.00046 0.00040 -0.00006 1090. H23( 2s ) 0.00006 0.00005 -0.00001 1091. H23( 4s ) 0.00000 0.00000 0.00000 1092. H23( 2px) 0.00007 0.00005 -0.00001 1093. H23( 3px) 0.00004 0.00004 0.00000 1094. H23( 4px) 0.00001 0.00001 0.00000 1095. H23( 2py) 0.00006 0.00006 0.00000 1096. H23( 3py) 0.00001 0.00001 0.00000 1097. H23( 4py) 0.00001 0.00001 0.00000 1098. H23( 2pz) 0.00028 0.00027 -0.00001 1099. H23( 3pz) 0.00002 0.00001 0.00000 1100. H23( 4pz) 0.00001 0.00001 0.00000 1101. H23( 3d1) 0.00001 0.00001 0.00000 1102. H23( 4d1) 0.00000 0.00000 0.00000 1103. H23( 3d2) 0.00004 0.00004 0.00000 1104. H23( 4d2) 0.00000 0.00000 0.00000 1105. H23( 3d3) 0.00007 0.00007 0.00000 1106. H23( 4d3) 0.00000 0.00000 0.00000 1107. H23( 3d4) 0.00001 0.00001 0.00000 1108. H23( 4d4) 0.00000 0.00000 0.00000 1109. H23( 3d5) 0.00005 0.00005 0.00000 1110. H23( 4d5) 0.00000 0.00000 0.00000 1111. H23( 4f1) 0.00002 0.00002 0.00000 1112. H23( 4f2) 0.00001 0.00001 0.00000 1113. H23( 4f3) 0.00001 0.00001 0.00000 1114. H23( 4f4) 0.00000 0.00000 0.00000 1115. H23( 4f5) 0.00000 0.00000 0.00000 1116. H23( 4f6) 0.00000 0.00000 0.00000 1117. H23( 4f7) 0.00000 0.00000 0.00000 1118. C24( 1s ) 0.99999 0.99999 0.00000 1119. C24( 2s ) 0.52456 0.52426 -0.00030 1120. C24( 3s ) 0.00138 0.00103 -0.00036 1121. C24( 4s ) 0.00002 0.00002 0.00000 1122. C24( 6s ) 0.00000 0.00000 0.00000 1123. C24( 5s ) 0.00000 0.00000 0.00000 1124. C24( 7s ) 0.00000 0.00000 0.00000 1125. C24( 2px) 0.51437 0.51472 0.00036 1126. C24( 4px) 0.00171 0.00137 -0.00034 1127. C24( 3px) 0.00023 0.00021 -0.00002 1128. C24( 5px) 0.00001 0.00001 0.00000 1129. C24( 2py) 0.49893 0.49885 -0.00008 1130. C24( 4py) 0.00094 0.00080 -0.00013 1131. C24( 3py) 0.00007 0.00005 -0.00002 1132. C24( 5py) 0.00001 0.00001 0.00000 1133. C24( 2pz) 0.55415 0.55406 -0.00009 1134. C24( 4pz) 0.00091 0.00089 -0.00002 1135. C24( 3pz) 0.00004 0.00003 0.00000 1136. C24( 5pz) 0.00001 0.00001 0.00000 1137. C24( 4d1) 0.00039 0.00038 -0.00001 1138. C24( 3d1) 0.00023 0.00022 -0.00001 1139. C24( 5d1) 0.00000 0.00000 0.00000 1140. C24( 4d2) 0.00044 0.00044 0.00000 1141. C24( 3d2) 0.00022 0.00022 0.00000 1142. C24( 5d2) 0.00000 0.00000 0.00000 1143. C24( 4d3) 0.00031 0.00031 0.00000 1144. C24( 3d3) 0.00022 0.00021 -0.00001 1145. C24( 5d3) 0.00000 0.00000 0.00000 1146. C24( 4d4) 0.00037 0.00036 -0.00001 1147. C24( 3d4) 0.00017 0.00015 -0.00002 1148. C24( 5d4) 0.00000 0.00000 0.00000 1149. C24( 4d5) 0.00044 0.00043 0.00000 1150. C24( 3d5) 0.00017 0.00016 -0.00001 1151. C24( 5d5) 0.00000 0.00000 0.00000 1152. C24( 4f1) 0.00019 0.00019 0.00000 1153. C24( 5f1) 0.00001 0.00000 0.00000 1154. C24( 4f2) 0.00014 0.00014 0.00000 1155. C24( 5f2) 0.00001 0.00001 0.00000 1156. C24( 4f3) 0.00005 0.00005 0.00000 1157. C24( 5f3) 0.00001 0.00001 0.00000 1158. C24( 4f4) 0.00005 0.00005 0.00000 1159. C24( 5f4) 0.00001 0.00001 0.00000 1160. C24( 4f5) 0.00012 0.00012 0.00000 1161. C24( 5f5) 0.00000 0.00000 0.00000 1162. C24( 4f6) 0.00006 0.00006 0.00000 1163. C24( 5f6) 0.00001 0.00001 0.00000 1164. C24( 4f7) 0.00030 0.00029 -0.00001 1165. C24( 5f7) 0.00001 0.00001 0.00000 1166. C24( 5g1) 0.00008 0.00008 0.00000 1167. C24( 5g2) 0.00008 0.00008 0.00000 1168. C24( 5g3) 0.00004 0.00004 0.00000 1169. C24( 5g4) 0.00003 0.00003 0.00000 1170. C24( 5g5) 0.00005 0.00005 0.00000 1171. C24( 5g6) 0.00002 0.00002 0.00000 1172. C24( 5g7) 0.00006 0.00006 0.00000 1173. C24( 5g8) 0.00006 0.00006 0.00000 1174. C24( 5g9) 0.00006 0.00006 0.00000 1175. H25( 1s ) 0.38129 0.38111 -0.00018 1176. H25( 3s ) 0.00077 0.00066 -0.00011 1177. H25( 2s ) 0.00007 0.00006 -0.00001 1178. H25( 4s ) 0.00001 0.00000 0.00000 1179. H25( 2px) 0.00019 0.00017 -0.00002 1180. H25( 3px) 0.00004 0.00004 0.00000 1181. H25( 4px) 0.00001 0.00001 0.00000 1182. H25( 2py) 0.00023 0.00022 -0.00001 1183. H25( 3py) 0.00003 0.00003 0.00000 1184. H25( 4py) 0.00001 0.00001 0.00000 1185. H25( 2pz) 0.00018 0.00019 0.00000 1186. H25( 3pz) 0.00005 0.00005 0.00000 1187. H25( 4pz) 0.00000 0.00000 0.00000 1188. H25( 3d1) 0.00001 0.00001 0.00000 1189. H25( 4d1) 0.00000 0.00000 0.00000 1190. H25( 3d2) 0.00006 0.00006 0.00000 1191. H25( 4d2) 0.00000 0.00000 0.00000 1192. H25( 3d3) 0.00006 0.00006 0.00000 1193. H25( 4d3) 0.00000 0.00000 0.00000 1194. H25( 3d4) 0.00002 0.00002 0.00000 1195. H25( 4d4) 0.00000 0.00000 0.00000 1196. H25( 3d5) 0.00007 0.00007 0.00000 1197. H25( 4d5) 0.00001 0.00001 0.00000 1198. H25( 4f1) 0.00002 0.00002 0.00000 1199. H25( 4f2) 0.00002 0.00002 0.00000 1200. H25( 4f3) 0.00001 0.00001 0.00000 1201. H25( 4f4) 0.00000 0.00000 0.00000 1202. H25( 4f5) 0.00000 0.00000 0.00000 1203. H25( 4f6) 0.00000 0.00000 0.00000 1204. H25( 4f7) 0.00000 0.00000 0.00000 1205. H26( 1s ) 0.39987 0.39841 -0.00147 1206. H26( 3s ) 0.00043 0.00035 -0.00008 1207. H26( 2s ) 0.00007 0.00006 -0.00001 1208. H26( 4s ) 0.00000 0.00000 0.00000 1209. H26( 2px) 0.00029 0.00029 0.00000 1210. H26( 3px) 0.00003 0.00003 0.00000 1211. H26( 4px) 0.00001 0.00001 0.00000 1212. H26( 2py) 0.00011 0.00009 -0.00001 1213. H26( 3py) 0.00003 0.00004 0.00000 1214. H26( 4py) 0.00001 0.00001 0.00000 1215. H26( 2pz) 0.00007 0.00007 0.00000 1216. H26( 3pz) 0.00003 0.00003 0.00000 1217. H26( 4pz) 0.00001 0.00001 0.00000 1218. H26( 3d1) 0.00004 0.00004 0.00000 1219. H26( 4d1) 0.00000 0.00000 0.00000 1220. H26( 3d2) 0.00006 0.00006 0.00000 1221. H26( 4d2) 0.00000 0.00000 0.00000 1222. H26( 3d3) 0.00002 0.00003 0.00000 1223. H26( 4d3) 0.00000 0.00000 0.00000 1224. H26( 3d4) 0.00006 0.00006 0.00000 1225. H26( 4d4) 0.00000 0.00000 0.00000 1226. H26( 3d5) 0.00002 0.00002 0.00000 1227. H26( 4d5) 0.00000 0.00000 0.00000 1228. H26( 4f1) 0.00000 0.00000 0.00000 1229. H26( 4f2) 0.00001 0.00001 0.00000 1230. H26( 4f3) 0.00000 0.00000 0.00000 1231. H26( 4f4) 0.00000 0.00000 0.00000 1232. H26( 4f5) 0.00000 0.00000 0.00000 1233. H26( 4f6) 0.00001 0.00001 0.00000 1234. H26( 4f7) 0.00002 0.00002 0.00000 1235. C27( 1s ) 0.99999 0.99999 0.00000 1236. C27( 2s ) 0.52252 0.52234 -0.00018 1237. C27( 3s ) 0.00125 0.00098 -0.00027 1238. C27( 4s ) 0.00001 0.00001 0.00000 1239. C27( 6s ) 0.00000 0.00000 0.00000 1240. C27( 5s ) 0.00000 0.00000 0.00000 1241. C27( 7s ) 0.00000 0.00000 0.00000 1242. C27( 2px) 0.47060 0.47085 0.00026 1243. C27( 3px) 0.00103 0.00096 -0.00007 1244. C27( 4px) 0.00013 0.00013 -0.00001 1245. C27( 5px) 0.00001 0.00001 0.00000 1246. C27( 2py) 0.50881 0.50881 -0.00001 1247. C27( 3py) 0.00088 0.00079 -0.00010 1248. C27( 4py) 0.00008 0.00007 -0.00001 1249. C27( 5py) 0.00001 0.00001 0.00000 1250. C27( 2pz) 0.59353 0.59353 0.00000 1251. C27( 3pz) 0.00109 0.00108 -0.00001 1252. C27( 4pz) 0.00002 0.00002 0.00000 1253. C27( 5pz) 0.00001 0.00001 0.00000 1254. C27( 4d1) 0.00044 0.00045 0.00000 1255. C27( 3d1) 0.00020 0.00019 0.00000 1256. C27( 5d1) 0.00000 0.00000 0.00000 1257. C27( 4d2) 0.00036 0.00036 0.00000 1258. C27( 3d2) 0.00015 0.00014 0.00000 1259. C27( 5d2) 0.00000 0.00000 0.00000 1260. C27( 4d3) 0.00023 0.00023 0.00000 1261. C27( 3d3) 0.00018 0.00017 0.00000 1262. C27( 5d3) 0.00000 0.00000 0.00000 1263. C27( 4d4) 0.00036 0.00036 -0.00001 1264. C27( 3d4) 0.00019 0.00016 -0.00003 1265. C27( 5d4) 0.00000 0.00000 0.00000 1266. C27( 4d5) 0.00034 0.00034 0.00000 1267. C27( 3d5) 0.00017 0.00017 0.00000 1268. C27( 5d5) 0.00000 0.00000 0.00000 1269. C27( 4f1) 0.00007 0.00006 0.00000 1270. C27( 5f1) 0.00001 0.00001 0.00000 1271. C27( 4f2) 0.00020 0.00020 0.00000 1272. C27( 5f2) 0.00001 0.00001 0.00000 1273. C27( 4f3) 0.00007 0.00007 0.00000 1274. C27( 5f3) 0.00001 0.00001 0.00000 1275. C27( 4f4) 0.00010 0.00010 0.00000 1276. C27( 5f4) 0.00001 0.00001 0.00000 1277. C27( 4f5) 0.00012 0.00012 0.00000 1278. C27( 5f5) 0.00001 0.00001 0.00000 1279. C27( 4f6) 0.00007 0.00006 0.00000 1280. C27( 5f6) 0.00002 0.00002 0.00000 1281. C27( 4f7) 0.00024 0.00024 0.00000 1282. C27( 5f7) 0.00001 0.00001 0.00000 1283. C27( 5g1) 0.00005 0.00005 0.00000 1284. C27( 5g2) 0.00007 0.00007 0.00000 1285. C27( 5g3) 0.00003 0.00003 0.00000 1286. C27( 5g4) 0.00005 0.00005 0.00000 1287. C27( 5g5) 0.00006 0.00006 0.00000 1288. C27( 5g6) 0.00003 0.00003 0.00000 1289. C27( 5g7) 0.00005 0.00005 0.00000 1290. C27( 5g8) 0.00004 0.00004 0.00000 1291. C27( 5g9) 0.00005 0.00005 0.00000 1292. H28( 1s ) 0.40017 0.39985 -0.00031 1293. H28( 3s ) 0.00035 0.00033 -0.00002 1294. H28( 2s ) 0.00011 0.00010 0.00000 1295. H28( 4s ) 0.00000 0.00000 0.00000 1296. H28( 2px) 0.00013 0.00013 0.00000 1297. H28( 3px) 0.00005 0.00005 0.00000 1298. H28( 4px) 0.00001 0.00001 0.00000 1299. H28( 2py) 0.00011 0.00011 0.00000 1300. H28( 3py) 0.00003 0.00003 0.00000 1301. H28( 4py) 0.00001 0.00001 0.00000 1302. H28( 2pz) 0.00018 0.00018 0.00000 1303. H28( 3pz) 0.00002 0.00003 0.00000 1304. H28( 4pz) 0.00000 0.00000 0.00000 1305. H28( 3d1) 0.00003 0.00003 0.00000 1306. H28( 4d1) 0.00000 0.00000 0.00000 1307. H28( 3d2) 0.00006 0.00006 0.00000 1308. H28( 4d2) 0.00000 0.00000 0.00000 1309. H28( 3d3) 0.00004 0.00004 0.00000 1310. H28( 4d3) 0.00000 0.00000 0.00000 1311. H28( 3d4) 0.00003 0.00003 0.00000 1312. H28( 4d4) 0.00000 0.00000 0.00000 1313. H28( 3d5) 0.00005 0.00005 0.00000 1314. H28( 4d5) 0.00000 0.00000 0.00000 1315. H28( 4f1) 0.00001 0.00001 0.00000 1316. H28( 4f2) 0.00003 0.00003 0.00000 1317. H28( 4f3) 0.00000 0.00000 0.00000 1318. H28( 4f4) 0.00001 0.00001 0.00000 1319. H28( 4f5) 0.00000 0.00000 0.00000 1320. H28( 4f6) 0.00000 0.00000 0.00000 1321. H28( 4f7) 0.00000 0.00000 0.00000 1322. H29( 1s ) 0.38828 0.38755 -0.00073 1323. H29( 3s ) 0.00036 0.00032 -0.00004 1324. H29( 2s ) 0.00009 0.00009 -0.00001 1325. H29( 4s ) 0.00000 0.00000 0.00000 1326. H29( 2px) 0.00018 0.00018 0.00000 1327. H29( 3px) 0.00004 0.00004 0.00000 1328. H29( 4px) 0.00001 0.00001 0.00000 1329. H29( 2py) 0.00011 0.00010 -0.00001 1330. H29( 3py) 0.00002 0.00002 0.00000 1331. H29( 4py) 0.00001 0.00001 0.00000 1332. H29( 2pz) 0.00019 0.00018 0.00000 1333. H29( 3pz) 0.00001 0.00001 0.00000 1334. H29( 4pz) 0.00001 0.00001 0.00000 1335. H29( 3d1) 0.00003 0.00003 0.00000 1336. H29( 4d1) 0.00000 0.00000 0.00000 1337. H29( 3d2) 0.00004 0.00004 0.00000 1338. H29( 4d2) 0.00000 0.00000 0.00000 1339. H29( 3d3) 0.00003 0.00003 0.00000 1340. H29( 4d3) 0.00000 0.00000 0.00000 1341. H29( 3d4) 0.00004 0.00004 0.00000 1342. H29( 4d4) 0.00000 0.00000 0.00000 1343. H29( 3d5) 0.00004 0.00004 0.00000 1344. H29( 4d5) 0.00000 0.00000 0.00000 1345. H29( 4f1) 0.00000 0.00000 0.00000 1346. H29( 4f2) 0.00001 0.00001 0.00000 1347. H29( 4f3) 0.00000 0.00000 0.00000 1348. H29( 4f4) 0.00000 0.00000 0.00000 1349. H29( 4f5) 0.00002 0.00002 0.00000 1350. H29( 4f6) 0.00000 0.00000 0.00000 1351. H29( 4f7) 0.00001 0.00001 0.00000 1352. C30( 1s ) 0.99999 0.99999 0.00000 1353. C30( 2s ) 0.52321 0.52192 -0.00129 1354. C30( 3s ) 0.00083 0.00078 -0.00005 1355. C30( 4s ) 0.00001 0.00001 0.00000 1356. C30( 5s ) 0.00000 0.00000 0.00000 1357. C30( 6s ) 0.00000 0.00000 0.00000 1358. C30( 7s ) 0.00000 0.00000 0.00000 1359. C30( 2px) 0.55731 0.55634 -0.00097 1360. C30( 4px) 0.00111 0.00110 -0.00001 1361. C30( 3px) 0.00012 0.00007 -0.00004 1362. C30( 5px) 0.00001 0.00001 0.00000 1363. C30( 2py) 0.45218 0.45100 -0.00118 1364. C30( 4py) 0.00090 0.00085 -0.00006 1365. C30( 3py) 0.00006 0.00005 -0.00002 1366. C30( 5py) 0.00001 0.00001 0.00000 1367. C30( 2pz) 0.55983 0.56018 0.00035 1368. C30( 4pz) 0.00105 0.00093 -0.00012 1369. C30( 3pz) 0.00018 0.00018 0.00000 1370. C30( 5pz) 0.00000 0.00000 0.00000 1371. C30( 4d1) 0.00049 0.00049 0.00000 1372. C30( 3d1) 0.00017 0.00016 0.00000 1373. C30( 5d1) 0.00000 0.00000 0.00000 1374. C30( 4d2) 0.00049 0.00047 -0.00002 1375. C30( 3d2) 0.00014 0.00013 -0.00001 1376. C30( 5d2) 0.00000 0.00000 0.00000 1377. C30( 4d3) 0.00016 0.00015 -0.00001 1378. C30( 3d3) 0.00031 0.00028 -0.00002 1379. C30( 5d3) 0.00000 0.00000 0.00000 1380. C30( 4d4) 0.00036 0.00035 -0.00001 1381. C30( 3d4) 0.00020 0.00020 -0.00001 1382. C30( 5d4) 0.00000 0.00000 0.00000 1383. C30( 4d5) 0.00043 0.00043 -0.00001 1384. C30( 3d5) 0.00015 0.00014 0.00000 1385. C30( 5d5) 0.00000 0.00000 0.00000 1386. C30( 4f1) 0.00009 0.00009 0.00000 1387. C30( 5f1) 0.00001 0.00001 0.00000 1388. C30( 4f2) 0.00028 0.00027 -0.00001 1389. C30( 5f2) 0.00001 0.00001 0.00000 1390. C30( 4f3) 0.00007 0.00007 0.00000 1391. C30( 5f3) 0.00000 0.00000 0.00000 1392. C30( 4f4) 0.00005 0.00004 0.00000 1393. C30( 5f4) 0.00001 0.00001 0.00000 1394. C30( 4f5) 0.00007 0.00007 0.00000 1395. C30( 5f5) 0.00001 0.00001 0.00000 1396. C30( 4f6) 0.00016 0.00015 0.00000 1397. C30( 5f6) 0.00001 0.00001 0.00000 1398. C30( 4f7) 0.00017 0.00017 0.00000 1399. C30( 5f7) 0.00001 0.00001 0.00000 1400. C30( 5g1) 0.00006 0.00006 0.00000 1401. C30( 5g2) 0.00010 0.00010 0.00000 1402. C30( 5g3) 0.00002 0.00002 0.00000 1403. C30( 5g4) 0.00005 0.00005 0.00000 1404. C30( 5g5) 0.00007 0.00007 0.00000 1405. C30( 5g6) 0.00002 0.00002 0.00000 1406. C30( 5g7) 0.00002 0.00002 0.00000 1407. C30( 5g8) 0.00006 0.00006 0.00000 1408. C30( 5g9) 0.00008 0.00008 0.00000 1409. H31( 1s ) 0.37812 0.37697 -0.00115 1410. H31( 3s ) 0.00082 0.00030 -0.00052 1411. H31( 2s ) 0.00007 0.00006 0.00000 1412. H31( 4s ) 0.00001 0.00000 0.00000 1413. H31( 2px) 0.00015 0.00012 -0.00003 1414. H31( 3px) 0.00005 0.00004 -0.00001 1415. H31( 4px) 0.00000 0.00000 0.00000 1416. H31( 2py) 0.00015 0.00014 -0.00001 1417. H31( 3py) 0.00004 0.00003 0.00000 1418. H31( 4py) 0.00001 0.00000 0.00000 1419. H31( 2pz) 0.00018 0.00014 -0.00004 1420. H31( 3pz) 0.00003 0.00002 -0.00001 1421. H31( 4pz) 0.00001 0.00000 0.00000 1422. H31( 3d1) 0.00004 0.00004 0.00000 1423. H31( 4d1) 0.00000 0.00001 0.00000 1424. H31( 3d2) 0.00003 0.00003 0.00000 1425. H31( 4d2) 0.00000 0.00000 0.00000 1426. H31( 3d3) 0.00005 0.00005 0.00000 1427. H31( 4d3) 0.00000 0.00000 0.00000 1428. H31( 3d4) 0.00006 0.00006 0.00000 1429. H31( 4d4) 0.00000 0.00000 0.00000 1430. H31( 3d5) 0.00002 0.00001 0.00000 1431. H31( 4d5) 0.00000 0.00000 0.00000 1432. H31( 4f1) 0.00000 0.00000 0.00000 1433. H31( 4f2) 0.00001 0.00001 0.00000 1434. H31( 4f3) 0.00001 0.00001 0.00000 1435. H31( 4f4) 0.00000 0.00000 0.00000 1436. H31( 4f5) 0.00000 0.00000 0.00000 1437. H31( 4f6) 0.00001 0.00001 0.00000 1438. H31( 4f7) 0.00002 0.00002 0.00000 1439. H32( 1s ) 0.40223 0.40091 -0.00132 1440. H32( 2s ) 0.00051 0.00046 -0.00005 1441. H32( 3s ) 0.00006 0.00006 0.00000 1442. H32( 4s ) 0.00000 0.00000 0.00000 1443. H32( 2px) 0.00013 0.00013 0.00000 1444. H32( 3px) 0.00002 0.00002 0.00000 1445. H32( 4px) 0.00001 0.00001 0.00000 1446. H32( 2py) 0.00006 0.00005 0.00000 1447. H32( 3py) 0.00005 0.00005 0.00000 1448. H32( 4py) 0.00001 0.00001 0.00000 1449. H32( 2pz) 0.00028 0.00027 -0.00001 1450. H32( 3pz) 0.00002 0.00002 0.00000 1451. H32( 4pz) 0.00001 0.00001 0.00000 1452. H32( 3d1) 0.00002 0.00002 0.00000 1453. H32( 4d1) 0.00000 0.00000 0.00000 1454. H32( 3d2) 0.00004 0.00004 0.00000 1455. H32( 4d2) 0.00000 0.00000 0.00000 1456. H32( 3d3) 0.00007 0.00007 0.00000 1457. H32( 4d3) 0.00000 0.00000 0.00000 1458. H32( 3d4) 0.00002 0.00002 0.00000 1459. H32( 4d4) 0.00000 0.00000 0.00000 1460. H32( 3d5) 0.00004 0.00004 0.00000 1461. H32( 4d5) 0.00000 0.00000 0.00000 1462. H32( 4f1) 0.00001 0.00001 0.00000 1463. H32( 4f2) 0.00002 0.00002 0.00000 1464. H32( 4f3) 0.00000 0.00000 0.00000 1465. H32( 4f4) 0.00000 0.00000 0.00000 1466. H32( 4f5) 0.00000 0.00000 0.00000 1467. H32( 4f6) 0.00000 0.00000 0.00000 1468. H32( 4f7) 0.00000 0.00000 0.00000 1469. C33( 1s ) 0.99999 0.99999 0.00000 1470. C33( 2s ) 0.52078 0.52056 -0.00022 1471. C33( 3s ) 0.00085 0.00072 -0.00013 1472. C33( 4s ) 0.00001 0.00001 0.00000 1473. C33( 6s ) 0.00000 0.00000 0.00000 1474. C33( 5s ) 0.00000 0.00000 0.00000 1475. C33( 7s ) 0.00000 0.00000 0.00000 1476. C33( 2px) 0.55132 0.55139 0.00007 1477. C33( 3px) 0.00087 0.00079 -0.00008 1478. C33( 4px) 0.00013 0.00010 -0.00002 1479. C33( 5px) 0.00001 0.00001 0.00000 1480. C33( 2py) 0.59857 0.59860 0.00003 1481. C33( 3py) 0.00137 0.00133 -0.00004 1482. C33( 4py) 0.00006 0.00006 0.00000 1483. C33( 5py) 0.00000 0.00000 0.00000 1484. C33( 2pz) 0.42038 0.42008 -0.00031 1485. C33( 3pz) 0.00070 0.00068 -0.00002 1486. C33( 4pz) 0.00006 0.00006 0.00000 1487. C33( 5pz) 0.00001 0.00001 0.00000 1488. C33( 4d1) 0.00032 0.00032 0.00000 1489. C33( 3d1) 0.00020 0.00019 -0.00001 1490. C33( 5d1) 0.00000 0.00000 0.00000 1491. C33( 4d2) 0.00039 0.00039 0.00000 1492. C33( 3d2) 0.00014 0.00013 -0.00002 1493. C33( 5d2) 0.00000 0.00000 0.00000 1494. C33( 4d3) 0.00020 0.00019 0.00000 1495. C33( 3d3) 0.00020 0.00020 0.00000 1496. C33( 5d3) 0.00000 0.00000 0.00000 1497. C33( 4d4) 0.00027 0.00027 0.00000 1498. C33( 3d4) 0.00019 0.00019 0.00000 1499. C33( 5d4) 0.00000 0.00000 0.00000 1500. C33( 4d5) 0.00057 0.00056 0.00000 1501. C33( 3d5) 0.00016 0.00016 0.00000 1502. C33( 5d5) 0.00001 0.00001 0.00000 1503. C33( 4f1) 0.00017 0.00017 0.00000 1504. C33( 5f1) 0.00001 0.00001 0.00000 1505. C33( 4f2) 0.00024 0.00024 0.00000 1506. C33( 5f2) 0.00001 0.00001 0.00000 1507. C33( 4f3) 0.00012 0.00012 0.00000 1508. C33( 5f3) 0.00001 0.00001 0.00000 1509. C33( 4f4) 0.00006 0.00006 0.00000 1510. C33( 5f4) 0.00001 0.00001 0.00000 1511. C33( 4f5) 0.00006 0.00006 0.00000 1512. C33( 5f5) 0.00001 0.00001 0.00000 1513. C33( 4f6) 0.00004 0.00003 0.00000 1514. C33( 5f6) 0.00000 0.00000 0.00000 1515. C33( 4f7) 0.00016 0.00016 0.00000 1516. C33( 5f7) 0.00001 0.00001 0.00000 1517. C33( 5g1) 0.00006 0.00006 0.00000 1518. C33( 5g2) 0.00008 0.00008 0.00000 1519. C33( 5g3) 0.00003 0.00003 0.00000 1520. C33( 5g4) 0.00004 0.00004 0.00000 1521. C33( 5g5) 0.00004 0.00004 0.00000 1522. C33( 5g6) 0.00001 0.00001 0.00000 1523. C33( 5g7) 0.00004 0.00004 0.00000 1524. C33( 5g8) 0.00006 0.00006 0.00000 1525. C33( 5g9) 0.00008 0.00008 0.00000 1526. H34( 1s ) 0.40201 0.40156 -0.00045 1527. H34( 3s ) 0.00036 0.00034 -0.00002 1528. H34( 2s ) 0.00010 0.00009 -0.00001 1529. H34( 4s ) 0.00000 0.00000 0.00000 1530. H34( 2px) 0.00020 0.00019 -0.00001 1531. H34( 3px) 0.00003 0.00003 0.00000 1532. H34( 4px) 0.00001 0.00001 0.00000 1533. H34( 2py) 0.00013 0.00013 0.00000 1534. H34( 3py) 0.00003 0.00003 0.00000 1535. H34( 4py) 0.00001 0.00001 0.00000 1536. H34( 2pz) 0.00009 0.00009 0.00000 1537. H34( 3pz) 0.00005 0.00005 0.00000 1538. H34( 4pz) 0.00001 0.00001 0.00000 1539. H34( 3d1) 0.00004 0.00004 0.00000 1540. H34( 4d1) 0.00000 0.00000 0.00000 1541. H34( 3d2) 0.00005 0.00005 0.00000 1542. H34( 4d2) 0.00000 0.00000 0.00000 1543. H34( 3d3) 0.00004 0.00004 0.00000 1544. H34( 4d3) 0.00000 0.00000 0.00000 1545. H34( 3d4) 0.00005 0.00005 0.00000 1546. H34( 4d4) 0.00000 0.00000 0.00000 1547. H34( 3d5) 0.00002 0.00002 0.00000 1548. H34( 4d5) 0.00000 0.00000 0.00000 1549. H34( 4f1) 0.00001 0.00001 0.00000 1550. H34( 4f2) 0.00001 0.00001 0.00000 1551. H34( 4f3) 0.00000 0.00000 0.00000 1552. H34( 4f4) 0.00000 0.00000 0.00000 1553. H34( 4f5) 0.00001 0.00001 0.00000 1554. H34( 4f6) 0.00000 0.00000 0.00000 1555. H34( 4f7) 0.00002 0.00002 0.00000 1556. H35( 1s ) 0.38837 0.38749 -0.00088 1557. H35( 3s ) 0.00031 0.00027 -0.00004 1558. H35( 2s ) 0.00008 0.00008 -0.00001 1559. H35( 4s ) 0.00000 0.00000 0.00000 1560. H35( 2px) 0.00009 0.00010 0.00000 1561. H35( 3px) 0.00002 0.00002 0.00000 1562. H35( 4px) 0.00001 0.00001 0.00000 1563. H35( 2py) 0.00030 0.00029 -0.00001 1564. H35( 3py) 0.00002 0.00002 0.00000 1565. H35( 4py) 0.00000 0.00000 0.00000 1566. H35( 2pz) 0.00007 0.00007 0.00000 1567. H35( 3pz) 0.00004 0.00003 0.00000 1568. H35( 4pz) 0.00001 0.00001 0.00000 1569. H35( 3d1) 0.00005 0.00005 0.00000 1570. H35( 4d1) 0.00000 0.00000 0.00000 1571. H35( 3d2) 0.00001 0.00001 0.00000 1572. H35( 4d2) 0.00000 0.00000 0.00000 1573. H35( 3d3) 0.00007 0.00007 0.00000 1574. H35( 4d3) 0.00000 0.00000 0.00000 1575. H35( 3d4) 0.00003 0.00003 0.00000 1576. H35( 4d4) 0.00000 0.00000 0.00000 1577. H35( 3d5) 0.00002 0.00002 0.00000 1578. H35( 4d5) 0.00000 0.00000 0.00000 1579. H35( 4f1) 0.00000 0.00000 0.00000 1580. H35( 4f2) 0.00000 0.00000 0.00000 1581. H35( 4f3) 0.00001 0.00001 0.00000 1582. H35( 4f4) 0.00000 0.00000 0.00000 1583. H35( 4f5) 0.00000 0.00000 0.00000 1584. H35( 4f6) 0.00001 0.00001 0.00000 1585. H35( 4f7) 0.00001 0.00001 0.00000 1586. C36( 1s ) 0.99999 0.99999 0.00000 1587. C36( 2s ) 0.55362 0.55347 -0.00016 1588. C36( 3s ) 0.00050 0.00034 -0.00016 1589. C36( 4s ) 0.00001 0.00001 0.00000 1590. C36( 5s ) 0.00000 0.00000 0.00000 1591. C36( 6s ) 0.00000 0.00000 0.00000 1592. C36( 7s ) 0.00000 0.00000 0.00000 1593. C36( 2px) 0.60757 0.60793 0.00036 1594. C36( 3px) 0.00105 0.00097 -0.00008 1595. C36( 4px) 0.00021 0.00014 -0.00007 1596. C36( 5px) 0.00000 0.00000 0.00000 1597. C36( 2py) 0.50583 0.50623 0.00040 1598. C36( 3py) 0.00085 0.00066 -0.00019 1599. C36( 4py) 0.00014 0.00013 -0.00002 1600. C36( 5py) 0.00000 0.00000 0.00000 1601. C36( 2pz) 0.50969 0.50966 -0.00003 1602. C36( 3pz) 0.00069 0.00066 -0.00003 1603. C36( 4pz) 0.00003 0.00003 0.00000 1604. C36( 5pz) 0.00000 0.00001 0.00000 1605. C36( 4d1) 0.00061 0.00060 -0.00001 1606. C36( 3d1) 0.00005 0.00003 -0.00001 1607. C36( 5d1) 0.00000 0.00000 0.00000 1608. C36( 4d2) 0.00015 0.00014 -0.00001 1609. C36( 3d2) 0.00014 0.00012 -0.00002 1610. C36( 5d2) 0.00000 0.00000 0.00000 1611. C36( 4d3) 0.00075 0.00075 -0.00001 1612. C36( 3d3) 0.00005 0.00006 0.00000 1613. C36( 5d3) 0.00001 0.00001 0.00000 1614. C36( 4d4) 0.00031 0.00030 -0.00001 1615. C36( 3d4) 0.00008 0.00009 0.00001 1616. C36( 5d4) 0.00000 0.00000 0.00000 1617. C36( 4d5) 0.00047 0.00046 0.00000 1618. C36( 3d5) 0.00007 0.00006 -0.00001 1619. C36( 5d5) 0.00000 0.00000 0.00000 1620. C36( 4f1) 0.00006 0.00005 0.00000 1621. C36( 5f1) 0.00001 0.00001 0.00000 1622. C36( 4f2) 0.00003 0.00003 0.00000 1623. C36( 5f2) 0.00000 0.00000 0.00000 1624. C36( 4f3) 0.00030 0.00030 0.00000 1625. C36( 5f3) 0.00001 0.00001 0.00000 1626. C36( 4f4) 0.00002 0.00002 0.00000 1627. C36( 5f4) 0.00000 0.00000 0.00000 1628. C36( 4f5) 0.00003 0.00003 0.00000 1629. C36( 5f5) 0.00001 0.00001 0.00000 1630. C36( 4f6) 0.00004 0.00004 -0.00001 1631. C36( 5f6) 0.00000 0.00000 0.00000 1632. C36( 4f7) 0.00020 0.00019 -0.00001 1633. C36( 5f7) 0.00001 0.00001 0.00000 1634. C36( 5g1) 0.00006 0.00006 0.00000 1635. C36( 5g2) 0.00001 0.00001 0.00000 1636. C36( 5g3) 0.00011 0.00011 0.00000 1637. C36( 5g4) 0.00006 0.00006 0.00000 1638. C36( 5g5) 0.00007 0.00007 0.00000 1639. C36( 5g6) 0.00001 0.00001 0.00000 1640. C36( 5g7) 0.00004 0.00004 0.00000 1641. C36( 5g8) 0.00008 0.00008 0.00000 1642. C36( 5g9) 0.00008 0.00008 0.00000 1643. H37( 1s ) 0.40924 0.40680 -0.00244 1644. H37( 3s ) 0.00043 0.00033 -0.00010 1645. H37( 2s ) 0.00005 0.00004 0.00000 1646. H37( 4s ) 0.00000 0.00000 0.00000 1647. H37( 2px) 0.00021 0.00020 -0.00001 1648. H37( 3px) 0.00001 0.00001 0.00000 1649. H37( 4px) 0.00001 0.00001 0.00000 1650. H37( 2py) 0.00013 0.00013 0.00000 1651. H37( 3py) 0.00002 0.00002 0.00000 1652. H37( 4py) 0.00001 0.00001 0.00000 1653. H37( 2pz) 0.00004 0.00004 0.00000 1654. H37( 3pz) 0.00004 0.00003 0.00000 1655. H37( 4pz) 0.00001 0.00001 0.00000 1656. H37( 3d1) 0.00003 0.00003 0.00000 1657. H37( 4d1) 0.00000 0.00000 0.00000 1658. H37( 3d2) 0.00005 0.00005 0.00000 1659. H37( 4d2) 0.00000 0.00000 0.00000 1660. H37( 3d3) 0.00003 0.00003 0.00000 1661. H37( 4d3) 0.00000 0.00000 0.00000 1662. H37( 3d4) 0.00008 0.00007 0.00000 1663. H37( 4d4) 0.00000 0.00000 0.00000 1664. H37( 3d5) 0.00001 0.00001 0.00000 1665. H37( 4d5) 0.00000 0.00000 0.00000 1666. H37( 4f1) 0.00000 0.00000 0.00000 1667. H37( 4f2) 0.00001 0.00001 0.00000 1668. H37( 4f3) 0.00001 0.00001 0.00000 1669. H37( 4f4) 0.00000 0.00000 0.00000 1670. H37( 4f5) 0.00000 0.00000 0.00000 1671. H37( 4f6) 0.00001 0.00001 0.00000 1672. H37( 4f7) 0.00002 0.00002 0.00000 1673. H38( 1s ) 0.38837 0.38847 0.00010 1674. H38( 3s ) 0.00035 0.00022 -0.00014 1675. H38( 2s ) 0.00007 0.00007 0.00000 1676. H38( 4s ) 0.00000 0.00000 0.00000 1677. H38( 2px) 0.00019 0.00018 -0.00001 1678. H38( 3px) 0.00002 0.00002 0.00000 1679. H38( 4px) 0.00001 0.00001 0.00000 1680. H38( 2py) 0.00015 0.00014 -0.00001 1681. H38( 3py) 0.00004 0.00004 0.00000 1682. H38( 4py) 0.00000 0.00000 0.00000 1683. H38( 2pz) 0.00015 0.00015 0.00000 1684. H38( 3pz) 0.00003 0.00002 -0.00001 1685. H38( 4pz) 0.00000 0.00000 0.00000 1686. H38( 3d1) 0.00001 0.00001 0.00000 1687. H38( 4d1) 0.00000 0.00000 0.00000 1688. H38( 3d2) 0.00008 0.00008 0.00000 1689. H38( 4d2) 0.00000 0.00000 0.00000 1690. H38( 3d3) 0.00002 0.00002 0.00000 1691. H38( 4d3) 0.00000 0.00000 0.00000 1692. H38( 3d4) 0.00002 0.00002 0.00000 1693. H38( 4d4) 0.00000 0.00000 0.00000 1694. H38( 3d5) 0.00006 0.00006 0.00000 1695. H38( 4d5) 0.00000 0.00000 0.00000 1696. H38( 4f1) 0.00002 0.00002 0.00000 1697. H38( 4f2) 0.00000 0.00000 0.00000 1698. H38( 4f3) 0.00002 0.00002 0.00000 1699. H38( 4f4) 0.00000 0.00000 0.00000 1700. H38( 4f5) 0.00000 0.00000 0.00000 1701. H38( 4f6) 0.00000 0.00000 0.00000 1702. H38( 4f7) 0.00000 0.00000 0.00000 1703. H39( 1s ) 0.38269 0.38133 -0.00136 1704. H39( 3s ) 0.00103 0.00047 -0.00056 1705. H39( 2s ) 0.00006 0.00009 0.00003 1706. H39( 4s ) 0.00001 0.00000 0.00000 1707. H39( 2px) 0.00019 0.00014 -0.00006 1708. H39( 3px) 0.00004 0.00003 -0.00001 1709. H39( 4px) 0.00000 0.00000 0.00000 1710. H39( 2py) 0.00015 0.00013 -0.00001 1711. H39( 3py) 0.00001 0.00001 0.00000 1712. H39( 4py) 0.00000 0.00000 0.00000 1713. H39( 2pz) 0.00014 0.00012 -0.00002 1714. H39( 3pz) 0.00002 0.00002 -0.00001 1715. H39( 4pz) 0.00000 0.00000 0.00000 1716. H39( 3d1) 0.00004 0.00004 0.00000 1717. H39( 4d1) 0.00000 0.00000 0.00000 1718. H39( 3d2) 0.00006 0.00006 0.00000 1719. H39( 4d2) 0.00000 0.00000 0.00000 1720. H39( 3d3) 0.00001 0.00001 0.00000 1721. H39( 4d3) 0.00000 0.00000 0.00000 1722. H39( 3d4) 0.00005 0.00005 0.00000 1723. H39( 4d4) 0.00000 0.00000 0.00000 1724. H39( 3d5) 0.00001 0.00001 0.00000 1725. H39( 4d5) 0.00000 0.00000 0.00000 1726. H39( 4f1) 0.00000 0.00000 0.00000 1727. H39( 4f2) 0.00001 0.00001 0.00000 1728. H39( 4f3) 0.00001 0.00001 0.00000 1729. H39( 4f4) 0.00000 0.00000 0.00000 1730. H39( 4f5) 0.00000 0.00000 0.00000 1731. H39( 4f6) 0.00001 0.00001 0.00000 1732. H39( 4f7) 0.00002 0.00002 0.00000 1733. S40( 1s ) 1.00000 1.00000 0.00000 1734. S40( 2s ) 1.00000 1.00000 0.00000 1735. S40( 3s ) 0.89453 0.89556 0.00104 1736. S40( 4s ) 0.00274 0.00203 -0.00071 1737. S40( 5s ) 0.00001 0.00002 0.00001 1738. S40( 6s ) 0.00000 0.00000 0.00000 1739. S40( 7s ) 0.00000 0.00000 0.00000 1740. S40( 8s ) 0.00000 0.00000 0.00000 1741. S40( 9s ) 0.00000 0.00000 0.00000 1742. S40( 2px) 1.00000 1.00000 0.00000 1743. S40( 3px) 0.87381 0.87014 -0.00367 1744. S40( 4px) 0.00152 0.00141 -0.00011 1745. S40( 5px) 0.00011 0.00012 0.00001 1746. S40( 6px) 0.00000 0.00000 0.00000 1747. S40( 7px) 0.00000 0.00000 0.00000 1748. S40( 2py) 1.00000 1.00000 0.00000 1749. S40( 3py) 0.47979 0.49295 0.01316 1750. S40( 4py) 0.00277 0.00294 0.00017 1751. S40( 5py) 0.00009 0.00011 0.00002 1752. S40( 6py) 0.00000 0.00000 0.00000 1753. S40( 7py) 0.00000 0.00000 0.00000 1754. S40( 2pz) 1.00000 1.00000 0.00000 1755. S40( 3pz) 0.71589 0.73044 0.01455 1756. S40( 4pz) 0.00058 0.00061 0.00003 1757. S40( 5pz) 0.00013 0.00015 0.00001 1758. S40( 6pz) 0.00000 0.00000 0.00000 1759. S40( 7pz) 0.00000 0.00000 0.00000 1760. S40( 3d1) 0.00371 0.00420 0.00049 1761. S40( 4d1) 0.00007 0.00008 0.00000 1762. S40( 5d1) 0.00000 0.00001 0.00000 1763. S40( 6d1) 0.00000 0.00000 0.00000 1764. S40( 3d2) 0.00423 0.00405 -0.00018 1765. S40( 4d2) 0.00011 0.00011 0.00000 1766. S40( 5d2) 0.00000 0.00000 0.00000 1767. S40( 6d2) 0.00000 0.00000 0.00000 1768. S40( 3d3) 0.00937 0.00983 0.00047 1769. S40( 4d3) 0.00006 0.00006 0.00001 1770. S40( 5d3) 0.00001 0.00001 0.00000 1771. S40( 6d3) 0.00000 0.00000 0.00000 1772. S40( 3d4) 0.00572 0.00556 -0.00016 1773. S40( 4d4) 0.00005 0.00009 0.00004 1774. S40( 5d4) 0.00001 0.00001 0.00000 1775. S40( 6d4) 0.00000 0.00000 0.00000 1776. S40( 3d5) 0.00501 0.00558 0.00057 1777. S40( 4d5) 0.00003 0.00004 0.00001 1778. S40( 5d5) 0.00001 0.00001 0.00000 1779. S40( 6d5) 0.00000 0.00000 0.00000 1780. S40( 4f1) 0.00028 0.00030 0.00001 1781. S40( 5f1) 0.00001 0.00001 0.00000 1782. S40( 4f2) 0.00011 0.00011 0.00000 1783. S40( 5f2) 0.00000 0.00000 0.00000 1784. S40( 4f3) 0.00016 0.00019 0.00003 1785. S40( 5f3) 0.00002 0.00002 0.00000 1786. S40( 4f4) 0.00052 0.00054 0.00001 1787. S40( 5f4) 0.00002 0.00002 0.00000 1788. S40( 4f5) 0.00034 0.00034 0.00000 1789. S40( 5f5) 0.00001 0.00002 0.00000 1790. S40( 4f6) 0.00038 0.00038 0.00000 1791. S40( 5f6) 0.00002 0.00002 0.00000 1792. S40( 4f7) 0.00017 0.00019 0.00002 1793. S40( 5f7) 0.00001 0.00001 0.00000 1794. S40( 5g1) 0.00002 0.00002 0.00000 1795. S40( 5g2) 0.00001 0.00001 0.00000 1796. S40( 5g3) 0.00003 0.00003 0.00000 1797. S40( 5g4) 0.00002 0.00002 0.00000 1798. S40( 5g5) 0.00002 0.00002 0.00000 1799. S40( 5g6) 0.00005 0.00005 0.00000 1800. S40( 5g7) 0.00002 0.00002 0.00000 1801. S40( 5g8) 0.00002 0.00002 0.00000 1802. S40( 5g9) 0.00002 0.00002 0.00000 NEXT STEP: Perform one SCF cycle to evaluate the energy of the new density matrix constructed from the deleted NAO Fock matrix. ------------------------------------------------------------------------------ Opening RunExU unformatted file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EUF" Read unf file /rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title MUJJOT NAtoms= 40 NBasis= 1802 NBsUse= 1802 ICharg= 0 Multip= 1 NE= 198 Len12L=8 Len4L=8 IOpCl= 1 ICGU=112 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 ALPHA DENSITY MATRIX NI= 0 NR= 1 NTot= 1624503 LenBuf= 4000 NRI=1 N= -1802 1802 Store file 10528 Len= 1624503. BETA DENSITY MATRIX NI= 0 NR= 1 NTot= 1624503 LenBuf= 4000 NRI=1 N= -1802 1802 Store file 10530 Len= 1624503. ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 1802 LenBuf= 4000 NRI=1 N= 1802 BETA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 1802 LenBuf= 4000 NRI=1 N= 1802 ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 3247204 LenBuf= 4000 NRI=1 N= 1802 1802 Store file 10524 Len= 3247204. BETA MO COEFFICIENTS NI= 0 NR= 1 NTot= 3247204 LenBuf= 4000 NRI=1 N= 1802 1802 Store file 10526 Len= 3247204. ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 3247204 LenBuf= 4000 NRI=1 N= 1802 1802 Store file 10524 Len= 3247204. BETA MO COEFFICIENTS NI= 0 NR= 1 NTot= 3247204 LenBuf= 4000 NRI=1 N= 1802 1802 Store file 10526 Len= 3247204. NPA CHARGES NI= 0 NR= 1 NTot= 40 LenBuf= 4000 NRI=1 N= 40 Recovered energy= -2654.07492611 dipole= 5.033664841879 -0.030765460481 1.476178282964 Requested convergence on RMS density matrix=1.00D-08 within 1 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. >>>>>>>>>> Convergence criterion not met. SCF Done: E(UMN15L) = -2653.02188963 A.U. after 2 cycles NFock= 1 Conv=0.34D-02 -V/T= 2.0177 = 0.0000 = 0.0000 = 0.0000 = 0.8422 S= 0.5451 = 0.00000000000 Annihilation of the first spin contaminant: S**2 before annihilation 0.8422, after 0.1555 LocMO: Using population method Initial Trace= 0.99000000D+02 Initial TraceA= 0.50589466D+02 RMSG= 0.66855442D-08 OPopF ISpin= 1 1 2 1 0.299829D-05 0.999997D+00 2 0.331638D-05 0.999997D+00 3 0.246622D-05 0.999998D+00 4 -0.829209D-04 0.100008D+01 5 -0.816745D-04 0.100008D+01 6 0.999931D+00 0.686536D-04 7 0.999379D+00 0.620977D-03 8 0.999807D+00 0.192702D-03 9 0.999925D+00 0.746033D-04 10 0.999985D+00 0.153667D-04 11 0.999997D+00 0.297949D-05 12 0.999993D+00 0.747381D-05 13 0.999986D+00 0.144045D-04 14 0.100002D+01 -0.224825D-04 15 0.999996D+00 0.433287D-05 16 0.100001D+01 -0.853730D-05 17 0.999992D+00 0.768683D-05 18 0.999993D+00 0.677283D-05 19 -0.671486D-05 0.100001D+01 20 -0.847784D-05 0.100001D+01 21 0.483899D-04 0.999952D+00 22 0.130134D-02 0.998699D+00 23 0.166137D-02 0.998339D+00 24 0.189177D-04 0.999981D+00 25 0.216330D-04 0.999978D+00 26 -0.421377D-05 0.100000D+01 27 -0.160341D-05 0.100000D+01 28 0.108102D-04 0.999989D+00 29 0.893524D-05 0.999991D+00 30 0.223784D-05 0.999998D+00 31 -0.545419D-05 0.100001D+01 32 0.203129D-04 0.999980D+00 33 0.827707D-04 0.999917D+00 34 0.361537D-04 0.999964D+00 35 0.435759D-04 0.999956D+00 36 0.380071D-04 0.999962D+00 37 0.366995D-04 0.999963D+00 38 -0.183168D-04 0.100002D+01 39 0.992538D+00 0.746196D-02 40 0.996643D+00 0.335710D-02 41 0.103739D+01 -0.373916D-01 42 0.103578D+01 -0.357847D-01 43 0.996841D+00 0.315900D-02 44 0.132124D-01 0.986788D+00 45 0.998964D+00 0.103565D-02 46 0.998211D+00 0.178862D-02 47 0.133422D-01 0.986658D+00 48 0.999701D+00 0.299423D-03 49 0.100002D+01 -0.194316D-04 50 0.116191D-01 0.988381D+00 51 0.999727D+00 0.273242D-03 52 0.998861D+00 0.113918D-02 53 0.101205D+01 -0.120451D-01 54 -0.409763D-01 0.104098D+01 55 0.999712D+00 0.288094D-03 56 0.100073D+01 -0.730714D-03 57 0.100815D+01 -0.815174D-02 58 -0.286764D-01 0.102868D+01 59 0.100051D+01 -0.508327D-03 60 0.999463D+00 0.537448D-03 61 0.172506D-02 0.998275D+00 62 0.999623D+00 0.376963D-03 63 0.100172D+01 -0.171729D-02 64 0.430906D-03 0.999569D+00 65 0.100446D+01 -0.445651D-02 66 0.105661D-01 0.989434D+00 67 0.100109D+01 -0.109115D-02 68 0.999479D+00 0.520848D-03 69 0.999762D+00 0.238423D-03 70 0.100065D+01 -0.651912D-03 71 0.999742D+00 0.258436D-03 72 0.234827D-02 0.997652D+00 73 0.100023D+01 -0.233273D-03 74 0.998708D+00 0.129215D-02 75 0.111177D-01 0.988882D+00 76 0.157552D-01 0.984245D+00 77 0.100059D+01 -0.592611D-03 78 0.999316D+00 0.684086D-03 79 0.100001D+01 -0.113575D-04 80 0.100100D+01 -0.997889D-03 81 0.999736D+00 0.264048D-03 82 0.100894D+01 -0.893588D-02 83 0.195403D-01 0.980460D+00 84 0.100065D+01 -0.646638D-03 85 0.100022D+01 -0.221089D-03 86 0.999543D+00 0.456503D-03 87 0.998818D+00 0.118199D-02 88 0.999307D+00 0.693362D-03 89 0.824668D-01 0.917533D+00 90 0.761895D-01 0.923811D+00 91 0.999411D+00 0.589209D-03 92 0.293799D+00 0.706201D+00 93 0.279886D+00 0.720114D+00 94 0.987156D+00 0.128440D-01 95 0.989951D+00 0.100491D-01 96 0.106091D-01 0.989391D+00 97 0.100142D+01 -0.141562D-02 98 0.100557D+01 -0.557247D-02 99 0.116217D-01 0.988378D+00 MOUse ISpin= 1 1 1 2 2 2 3 2 4 2 5 2 6 1 7 1 8 1 9 1 10 1 11 1 12 1 13 1 14 1 15 1 16 1 17 1 18 1 19 2 20 2 21 2 22 2 23 2 24 2 25 2 26 2 27 2 28 2 29 2 30 2 31 2 32 2 33 2 34 2 35 2 36 2 37 2 38 2 39 1 40 1 41 1 42 1 43 1 44 2 45 1 46 1 47 2 48 1 49 1 50 2 51 1 52 1 53 1 54 2 55 1 56 1 57 1 58 2 59 1 60 1 61 2 62 1 63 1 64 2 65 1 66 2 67 1 68 1 69 1 70 1 71 1 72 2 73 1 74 1 75 2 76 2 77 1 78 1 79 1 80 1 81 1 82 1 83 2 84 1 85 1 86 1 87 1 88 1 89 1 90 1 91 1 92 1 93 1 94 1 95 1 96 2 97 1 98 1 99 2 IndI ISpin= 1 1 1 6 2 7 3 8 4 9 5 10 6 11 7 12 8 13 9 14 10 15 11 16 12 17 13 18 14 39 15 40 16 41 17 42 18 43 19 45 20 46 21 48 22 49 23 51 24 52 25 53 26 55 27 56 28 57 29 59 30 60 31 62 32 63 33 65 34 67 35 68 36 69 37 70 38 71 39 73 40 74 41 77 42 78 43 79 44 80 45 81 46 82 47 84 48 85 49 86 50 87 51 88 52 89 53 90 54 91 55 92 56 93 57 94 58 95 59 97 60 98 61 1 62 2 63 3 64 4 65 5 66 19 67 20 68 21 69 22 70 23 71 24 72 25 73 26 74 27 75 28 76 29 77 30 78 31 79 32 80 33 81 34 82 35 83 36 84 37 85 38 86 44 87 47 88 50 89 54 90 58 91 61 92 64 93 66 94 72 95 75 96 76 97 83 98 96 99 99 LocMO: Using population method Initial Trace= 0.99000000D+02 Initial TraceA= 0.51340688D+02 RMSG= 0.59872767D-08 OPopF ISpin= 2 1 2 1 0.251786D-05 0.999997D+00 2 0.338068D-05 0.999997D+00 3 0.219642D-05 0.999998D+00 4 -0.366795D-04 0.100004D+01 5 -0.102255D-04 0.100001D+01 6 0.999808D+00 0.191953D-03 7 0.993277D+00 0.672269D-02 8 0.998510D+00 0.148990D-02 9 0.998762D+00 0.123841D-02 10 0.999975D+00 0.253645D-04 11 0.999993D+00 0.736039D-05 12 0.999996D+00 0.444480D-05 13 0.999978D+00 0.221025D-04 14 0.100002D+01 -0.203054D-04 15 0.999990D+00 0.101394D-04 16 0.100001D+01 -0.119819D-04 17 0.999993D+00 0.681133D-05 18 0.999991D+00 0.949105D-05 19 -0.235757D-05 0.100000D+01 20 -0.129835D-04 0.100001D+01 21 0.443495D-04 0.999956D+00 22 -0.144280D-03 0.100014D+01 23 -0.268891D-03 0.100027D+01 24 0.557192D-04 0.999944D+00 25 0.451851D-04 0.999955D+00 26 0.000000D+00 0.999999D+00 27 0.746780D-05 0.999993D+00 28 0.189680D-04 0.999981D+00 29 0.162971D-04 0.999984D+00 30 0.103208D-04 0.999990D+00 31 -0.634036D-05 0.100001D+01 32 0.217258D-04 0.999978D+00 33 0.100681D-02 0.998993D+00 34 -0.100270D-03 0.100010D+01 35 0.274907D-04 0.999973D+00 36 -0.217114D-04 0.100002D+01 37 -0.204068D-03 0.100020D+01 38 0.120586D-02 0.998794D+00 39 0.997465D+00 0.253498D-02 40 0.997833D+00 0.216695D-02 41 0.101856D+01 -0.185581D-01 42 0.102674D+01 -0.267381D-01 43 0.134874D-01 0.986513D+00 44 0.998804D+00 0.119573D-02 45 0.998522D+00 0.147750D-02 46 0.167304D-01 0.983270D+00 47 0.996773D+00 0.322707D-02 48 0.982605D-01 0.901739D+00 49 0.999343D+00 0.656809D-03 50 0.100045D+01 -0.449225D-03 51 0.999582D+00 0.418456D-03 52 0.996831D+00 0.316937D-02 53 0.999663D+00 0.337103D-03 54 -0.369411D-01 0.103694D+01 55 0.100250D+01 -0.250366D-02 56 -0.516608D-01 0.105166D+01 57 0.100252D+01 -0.252335D-02 58 0.100585D+01 -0.584686D-02 59 0.100010D+01 -0.968943D-04 60 0.999094D+00 0.905783D-03 61 0.918552D-02 0.990814D+00 62 0.154402D-01 0.984560D+00 63 0.999708D+00 0.292403D-03 64 0.100186D+01 -0.185802D-02 65 0.100321D+01 -0.320572D-02 66 0.351412D-01 0.964859D+00 67 0.100089D+01 -0.894198D-03 68 0.996710D+00 0.329016D-02 69 0.100812D+01 -0.812309D-02 70 0.997392D+00 0.260832D-02 71 0.999660D+00 0.340421D-03 72 0.211152D-01 0.978885D+00 73 0.831030D-02 0.991690D+00 74 0.123074D-01 0.987693D+00 75 0.100034D+01 -0.342784D-03 76 0.996930D+00 0.306966D-02 77 0.100054D+01 -0.543776D-03 78 0.999796D+00 0.203688D-03 79 0.999828D+00 0.172293D-03 80 0.998453D+00 0.154659D-02 81 0.999597D+00 0.402805D-03 82 0.208047D-01 0.979195D+00 83 0.101199D+01 -0.119923D-01 84 0.100090D+01 -0.895394D-03 85 0.100035D+01 -0.348893D-03 86 0.998470D+00 0.152974D-02 87 0.999435D+00 0.564529D-03 88 0.999593D+00 0.407055D-03 89 0.197584D+00 0.802416D+00 90 0.611217D-01 0.938878D+00 91 0.166455D+00 0.833545D+00 92 0.635191D-01 0.936481D+00 93 0.992123D+00 0.787704D-02 94 0.985034D+00 0.149663D-01 95 -0.114456D-03 0.100011D+01 96 0.986329D+00 0.136707D-01 97 0.146602D-01 0.985340D+00 98 0.995723D+00 0.427691D-02 99 0.365393D-02 0.996346D+00 MOUse ISpin= 2 1 1 2 2 2 3 2 4 2 5 2 6 1 7 1 8 1 9 1 10 1 11 1 12 1 13 1 14 1 15 1 16 1 17 1 18 1 19 2 20 2 21 2 22 2 23 2 24 2 25 2 26 2 27 2 28 2 29 2 30 2 31 2 32 2 33 2 34 2 35 2 36 2 37 2 38 2 39 1 40 1 41 1 42 1 43 2 44 1 45 1 46 2 47 1 48 1 49 1 50 1 51 1 52 1 53 1 54 2 55 1 56 2 57 1 58 1 59 1 60 1 61 2 62 2 63 1 64 1 65 1 66 2 67 1 68 1 69 1 70 1 71 1 72 2 73 2 74 2 75 1 76 1 77 1 78 1 79 1 80 1 81 1 82 2 83 1 84 1 85 1 86 1 87 1 88 1 89 1 90 2 91 1 92 2 93 1 94 1 95 2 96 1 97 2 98 1 99 2 IndI ISpin= 2 1 1 6 2 7 3 8 4 9 5 10 6 11 7 12 8 13 9 14 10 15 11 16 12 17 13 18 14 39 15 40 16 41 17 42 18 44 19 45 20 47 21 48 22 49 23 50 24 51 25 52 26 53 27 55 28 57 29 58 30 59 31 60 32 63 33 64 34 65 35 67 36 68 37 69 38 70 39 71 40 75 41 76 42 77 43 78 44 79 45 80 46 81 47 83 48 84 49 85 50 86 51 87 52 88 53 89 54 91 55 93 56 94 57 96 58 98 59 1 60 2 61 3 62 4 63 5 64 19 65 20 66 21 67 22 68 23 69 24 70 25 71 26 72 27 73 28 74 29 75 30 76 31 77 32 78 33 79 34 80 35 81 36 82 37 83 38 84 43 85 46 86 54 87 56 88 61 89 62 90 66 91 72 92 73 93 74 94 82 95 90 96 92 97 95 98 97 99 99 Running external command "gaunbo7 R" input file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EIn" output file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EOu" message file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EMs" fchk file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EFC" mat. el file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EUF" Writing WrtUnf unformatted file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 562 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 562 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 562 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 884 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 884 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 884 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 1686 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 40 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 80 to matrix element file. Write BOND TYPES from file 0 offset 0 length 80 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 40 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 40 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 40 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 40 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 40 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 160 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 40 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 40 to matrix element file. Write INTEGER FRAGMENT from file 0 offset 0 length 40 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 40 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 40 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 40 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 40 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 40 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 40 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 120 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 120 to matrix element file. Write ELECTRONS PER FRAGMENT from file 0 offset 0 length 8 to matrix element file. Write BASIS FUNCTIONS PER FRAGMENT from file 0 offset 0 length 96 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 1624503 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 1624503 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 1624503 length 1624503 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 1624503 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 3247204 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 4873509 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 1802 to matrix element file. Write BETA ORBITAL ENERGIES from file 0 offset 0 length 1802 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 3247204 to matrix element file. Write BETA MO COEFFICIENTS from file 10526 offset 0 length 3247204 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 1624503 to matrix element file. Write BETA DENSITY MATRIX from file 0 offset 0 length 1624503 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 1624503 to matrix element file. Write BETA FOCK MATRIX from file 10538 offset 0 length 1624503 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 1624503 to matrix element file. Write FRAGMENT DENSITY MATRICES from file 10774 offset 0 length 6498012 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 1624503 to matrix element file. Write BETA SCF DENSITY MATRIX from file 0 offset 0 length 1624503 to matrix element file. Write INTEGER PARAMETERS from file 0 offset 0 length 4 to matrix element file. No 2e integrals to process. Perform NBO analysis...executing G16NBO... ------------------------------------------------------------------------------ Energy of deletion : -2653.021889627 Total SCF energy : -2654.074926110 ------------------- Energy change : 1.053036 a.u., 660.790 kcal/mol ------------------------------------------------------------------------------ Opening RunExU unformatted file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EUF" Read unf file /rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title MUJJOT NAtoms= 40 NBasis= 1802 NBsUse= 1802 ICharg= 0 Multip= 1 NE= 198 Len12L=8 Len4L=8 IOpCl= 1 ICGU=112 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 FRAGMENT DENSITY MATRICES NI= 0 NR= 1 NTot= 6498012 LenBuf= 4000 NRI=1 N= -1802 1802 2 2 Store file 10774 Len= 6498012. Recovered energy= -2653.02188963 dipole= 5.033664841879 -0.030765460481 1.476178282964 CPIOFr: IOpCl= 1 IRwI=-1 IRwCP= 731 ICalc= -1 LCPTot= 4886179 Len1MO= 16267948 IndFrg= 4886179 CPIOFr: IOpCl= 1 IRwI=-1 IRwCP= 731 ICalc= 0 LCPTot= 4886179 Len1MO= 16267948 IndFrg= 21154127 NEDA: doing calculation for fragment 1 using the basis set of the full-system, NewBq=T Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 2207 symmetry adapted cartesian basis functions of A symmetry. There are 1802 symmetry adapted basis functions of A symmetry. 1802 basis functions, 2734 primitive gaussians, 2207 cartesian basis functions 60 alpha electrons 58 beta electrons nuclear repulsion energy 1196.2877614554 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 158203 NPrTT= 392203 LenC2= 134337 LenP2D= 243913. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 116 by ecpmxn. NBasis= 1802 RedAO= T EigKep= 8.60D-06 NBF= 1802 NBsUse= 1802 1.00D-06 EigRej= -1.00D+00 NBFU= 1802 Defaulting to unpruned grid for atomic number 42. Initial guess from the read-write file. Symmetry OAOs for initial guess. 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. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. NEDASv: IAct=1 IFrag= 1 NFrag= 2 L1Frag= 22743058 IndFrg= 0. EJ= 1541.06419003262 Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 1 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 8 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.149D-06 EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.129D-05 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. NEDASv: IAct=2 IFrag= 1 NFrag= 2 L1Frag= 22743058 IndFrg= 0. EJ= 1530.71222506455 SCF Done: E(UMN15L) = -662.877931281 A.U. after 53 cycles NFock= 53 Conv=0.17D-08 -V/T= 2.0754 = 0.0000 = 0.0000 = 1.0000 = 2.0255 S= 1.0085 = 0.00000000000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0255, after 2.0003 CPIOFr: IOpCl= 1 IRwI=-1 IRwCP= 731 ICalc= 1 LCPTot= 4886179 Len1MO= 16267948 IndFrg= 37422075 NEDA: doing calculation for fragment 2 using the basis set of the full-system, NewBq=T Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 2207 symmetry adapted cartesian basis functions of A symmetry. There are 1802 symmetry adapted basis functions of A symmetry. 1802 basis functions, 2734 primitive gaussians, 2207 cartesian basis functions 39 alpha electrons 41 beta electrons nuclear repulsion energy 491.4376012624 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 158203 NPrTT= 392203 LenC2= 134337 LenP2D= 243913. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 116 by ecpmxn. NBasis= 1802 RedAO= T EigKep= 8.60D-06 NBF= 1802 NBsUse= 1802 1.00D-06 EigRej= -1.00D+00 NBFU= 1802 Defaulting to unpruned grid for atomic number 42. Initial guess from the read-write file. Symmetry OAOs for initial guess. 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. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. NEDASv: IAct=1 IFrag= 2 NFrag= 2 L1Frag= 22743058 IndFrg= 22743058. EJ= 1370.00428915090 NEDASv: IAct=2 IFrag= 2 NFrag= 2 L1Frag= 22743058 IndFrg= 22743058. EJ= 1372.51879650281 SCF Done: E(UMN15L) = -1990.91463099 A.U. after 19 cycles NFock= 19 Conv=0.24D-08 -V/T= 2.0005 = 0.0000 = 0.0000 =-1.0000 = 2.0145 S= 1.0048 = 0.00000000000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0145, after 2.1288 CPIOFr: IOpCl= 1 IRwI=-1 IRwCP= 731 ICalc= 2 LCPTot= 4886179 Len1MO= 16267948 IndFrg= 53690023 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.231993 0.010506 -0.561669 2 16 0 -1.145818 -1.841907 -0.160741 3 16 0 -1.153418 1.843935 -0.087946 4 16 0 -3.155028 -1.597574 0.376863 5 16 0 -3.182472 1.598075 0.382785 6 7 0 2.049535 -1.443326 -0.381115 7 7 0 2.073569 1.440860 -0.377959 8 8 0 0.392960 0.058274 -2.238491 9 7 0 0.952771 -0.016204 1.794734 10 6 0 2.034681 -2.100406 0.955791 11 1 0 1.140070 -2.741925 0.991457 12 1 0 2.929713 -2.743348 1.071994 13 6 0 1.989667 -1.057029 2.071761 14 1 0 2.968208 -0.570649 2.195538 15 1 0 1.775745 -1.557130 3.031632 16 6 0 1.822828 2.726639 -1.080603 17 1 0 1.123925 3.331410 -0.485727 18 1 0 1.378315 2.517045 -2.064330 19 1 0 2.773131 3.280161 -1.203879 20 6 0 -0.213637 -0.242871 2.690192 21 1 0 -0.532545 -1.290895 2.604258 22 1 0 -1.048523 0.407062 2.386096 23 1 0 0.071807 -0.026764 3.737819 24 6 0 3.119590 0.699291 -1.144957 25 1 0 2.768836 0.643885 -2.187672 26 1 0 4.073464 1.263181 -1.125925 27 6 0 3.343097 -0.699040 -0.581567 28 1 0 3.884490 -0.657096 0.373407 29 1 0 3.988473 -1.265412 -1.273135 30 6 0 1.489656 1.344745 2.056696 31 1 0 0.638222 2.041569 2.010101 32 1 0 1.928994 1.399731 3.073404 33 6 0 2.543462 1.725420 1.019183 34 1 0 3.485386 1.186660 1.197131 35 1 0 2.780609 2.797550 1.115407 36 6 0 1.947065 -2.490770 -1.432256 37 1 0 2.786545 -3.204713 -1.334146 38 1 0 1.985893 -2.004159 -2.417539 39 1 0 0.992348 -3.024663 -1.328109 40 16 0 -3.786393 -0.002162 -0.726262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.343190 0.000000 3 S 2.346325 3.686569 0.000000 4 S 3.865058 2.094192 4.008301 0.000000 5 S 3.882131 4.034459 2.097402 3.195772 0.000000 6 N 2.334456 3.227648 4.599015 5.261730 6.099800 7 N 2.339031 4.603064 3.264969 6.094265 5.313136 8 O 1.685207 3.208671 3.194482 4.708517 4.693164 9 N 2.464319 3.400169 3.382401 4.624403 4.658297 10 C 3.163593 3.380686 5.177952 5.246053 6.420731 11 H 3.288264 2.713462 5.239781 4.487219 6.155522 12 H 4.186915 4.352262 6.249847 6.230576 7.528730 13 C 3.341258 3.928278 4.791546 5.443598 6.054192 14 H 3.927697 4.908499 5.294555 6.469635 6.769069 15 H 4.213367 4.336805 5.466169 5.600175 6.446365 16 C 3.190208 5.525452 3.259229 6.752931 5.335559 17 H 3.439435 5.658671 2.749019 6.583949 4.722692 18 H 3.139233 5.384734 3.281591 6.590957 5.256772 19 H 4.190520 6.533137 4.327336 7.837992 6.388750 20 C 3.292019 3.399073 3.599444 3.979760 4.186549 21 H 3.507315 2.885297 4.178589 3.454382 4.505908 22 H 3.238255 3.399074 2.862951 3.534536 3.159985 23 H 4.302632 4.469466 4.431385 4.916903 4.948402 24 C 3.025370 5.061628 4.548195 6.852909 6.546586 25 H 3.079063 5.060843 4.607933 6.833238 6.552541 26 H 4.079765 6.149313 5.360501 7.917916 7.418690 27 C 3.191053 4.651193 5.189319 6.629599 6.984967 28 H 3.828942 5.195487 5.643449 7.102065 7.418075 29 H 4.030545 5.284951 6.124684 7.339103 7.897093 30 C 3.196521 4.692281 3.440134 5.749102 4.969400 31 H 3.302157 4.793406 2.766014 5.504505 4.176428 32 H 4.245411 5.515649 4.437647 6.488640 5.779780 33 C 3.283734 5.265817 3.860920 6.627794 5.762598 34 H 3.880887 5.697726 4.858182 7.247061 6.729989 35 H 4.132268 6.210471 4.223033 7.422557 6.126484 36 C 3.155277 3.406420 5.496347 5.486535 6.806260 37 H 4.178527 4.324072 6.524199 6.388485 7.851356 38 H 3.252583 3.863558 5.485445 5.865412 6.894193 39 H 3.221463 2.708028 5.463109 4.705767 6.459566 40 S 4.021775 3.267585 3.278426 2.039815 2.038496 6 7 8 9 10 6 N 0.000000 7 N 2.884288 0.000000 8 O 2.906697 2.863140 0.000000 9 N 2.823807 2.846018 4.072572 0.000000 10 C 1.489729 3.784305 4.190296 2.493642 0.000000 11 H 2.097007 4.499157 4.339568 2.847787 1.101430 12 H 2.139228 4.510315 5.024292 3.444992 1.108133 13 C 2.483830 3.499660 4.729867 1.495063 1.528414 14 H 2.871353 3.386655 5.166049 2.128389 2.179129 15 H 3.425603 4.549940 5.682941 2.140480 2.161322 16 C 4.234299 1.486542 3.241203 4.067893 5.243295 17 H 4.864751 2.118400 3.784166 4.054173 5.693160 18 H 4.355260 2.117876 2.654583 4.635818 5.556330 19 H 4.848903 2.134141 4.137172 4.813669 5.844654 20 C 3.999496 4.180886 4.974994 1.487861 3.393157 21 H 3.950041 4.811230 5.111657 2.118096 3.156486 22 H 4.547456 4.296068 4.856576 2.129329 4.223661 23 H 4.783688 4.806308 5.985537 2.133492 3.986546 24 C 2.513818 1.494112 3.006864 3.721400 3.664488 25 H 2.852629 2.096098 2.447511 4.426440 4.236918 26 H 3.460666 2.142569 4.029356 4.461592 4.450157 27 C 1.505804 2.496463 3.467309 3.439001 2.457488 28 H 2.134132 2.871481 4.418659 3.320525 2.417459 29 H 2.141689 3.433964 3.951173 4.493087 3.079388 30 C 3.745628 2.505541 4.615884 1.486288 3.657610 31 H 4.455806 2.850246 4.695119 2.092786 4.496401 32 H 4.475623 3.454635 5.689915 2.143101 4.092238 33 C 3.499393 1.501259 4.244582 2.482948 3.860029 34 H 3.386644 2.130435 4.758135 2.866732 3.601054 35 H 4.556213 2.137909 4.945011 3.423403 4.957001 36 C 1.487460 4.072500 3.092391 4.186354 2.421328 37 H 2.133995 4.796246 4.146586 4.828996 2.651152 38 H 2.113198 4.004464 2.612111 4.771011 3.375055 39 H 2.124869 4.691771 3.269948 4.336420 2.675240 40 S 6.021141 6.045063 4.444939 5.367988 6.412241 11 12 13 14 15 11 H 0.000000 12 H 1.791455 0.000000 13 C 2.174338 2.174142 0.000000 14 H 3.083235 2.446314 1.099740 0.000000 15 H 2.443386 2.564944 1.103275 1.759024 0.000000 16 C 5.887681 5.981607 4.927614 4.787181 5.938297 17 H 6.250418 6.526105 5.152538 5.081006 6.057599 18 H 6.086983 6.317840 5.500455 5.496189 6.536488 19 H 6.614523 6.441023 5.491343 5.140314 6.506437 20 C 3.311117 4.330312 2.428962 3.236705 2.408630 21 H 2.739390 4.055204 2.588397 3.597371 2.362569 22 H 4.080573 5.241976 3.387177 4.138401 3.500180 23 H 4.006968 4.759630 2.741420 3.326196 2.396690 24 C 4.508296 4.099108 3.835187 3.576950 4.933685 25 H 4.921732 4.703685 4.652202 4.552732 5.750811 26 H 5.397127 4.710763 4.466630 3.951789 5.524396 27 C 3.391329 2.661643 3.000013 2.805234 4.030895 28 H 3.501477 2.398347 2.575792 2.041374 3.510417 29 H 3.927069 2.967305 3.902176 3.681756 4.848947 30 C 4.237666 4.444762 2.453315 2.423660 3.074610 31 H 4.916432 5.387616 3.381052 3.505268 3.910002 32 H 4.702150 4.708735 2.653797 2.394371 2.961124 33 C 4.682675 4.485740 3.025993 2.614604 3.926127 34 H 4.580021 3.971070 2.834836 2.086247 3.717075 35 H 5.778626 5.543074 4.049442 3.542124 4.862603 36 C 2.566847 2.701974 3.786233 4.229715 4.563697 37 H 2.886777 2.454152 4.104603 4.407943 4.774543 38 H 3.589007 3.689720 4.588124 4.929541 5.471514 39 H 2.341399 3.097259 4.052819 4.726764 4.666337 40 S 5.892953 7.473547 6.504195 7.381377 6.890361 16 17 18 19 20 16 C 0.000000 17 H 1.099132 0.000000 18 H 1.099655 1.794406 0.000000 19 H 1.106643 1.799514 1.807826 0.000000 20 C 5.213835 4.964979 5.723367 6.041219 0.000000 21 H 5.938566 5.801517 6.320404 6.806170 1.098836 22 H 5.063901 4.638826 5.490707 5.978934 1.100873 23 H 5.819321 5.497511 6.468606 6.530948 1.107115 24 C 2.407462 3.368280 2.679835 2.604687 5.167827 25 H 2.541338 3.581220 2.336127 2.813862 5.785762 26 H 2.684982 3.658853 3.117147 2.401073 5.933816 27 C 3.780943 4.602004 4.049958 4.067699 4.854158 28 H 4.220694 4.926156 4.722144 4.384626 4.725857 29 H 4.545719 5.473246 4.663249 4.705750 5.866113 30 C 3.444311 3.247231 4.285970 4.003060 2.413099 31 H 3.380098 2.851097 4.168309 4.052359 2.531176 32 H 4.362079 4.128793 5.286582 4.748024 2.726877 33 C 2.435334 2.618978 3.390028 2.722494 3.777305 34 H 3.213053 3.606725 4.104485 3.264185 4.237400 35 H 2.396838 2.365003 3.486522 2.368978 4.548584 36 C 5.230722 5.955775 5.079489 5.834225 5.168777 37 H 6.014480 6.797428 5.937575 6.486196 5.828284 38 H 4.918784 5.739615 4.575499 5.478755 5.833437 39 H 5.816221 6.413001 5.603706 6.552666 5.033836 40 S 6.247821 5.939847 5.900088 7.350450 4.949210 21 22 23 24 25 21 H 0.000000 22 H 1.787984 0.000000 23 H 1.802284 1.808452 0.000000 24 C 5.599602 5.470548 5.801520 0.000000 25 H 6.132298 5.962187 6.544859 1.101523 0.000000 26 H 6.453905 6.269129 6.429092 1.108246 1.792453 27 C 5.051769 5.414500 5.459889 1.524038 2.170898 28 H 4.988847 5.433044 5.123782 2.174922 3.081617 29 H 5.956041 6.446586 6.479520 2.152079 2.443217 30 C 3.366856 2.725822 2.591815 3.650189 4.488002 31 H 3.581764 2.378675 2.753877 4.232409 4.910635 32 H 3.676784 3.213004 2.434231 4.438773 5.381037 33 C 4.590473 4.063112 4.070652 2.463405 3.391818 34 H 4.925653 4.751604 4.424931 2.420064 3.502134 35 H 5.468917 4.689492 4.710775 3.102716 3.943189 36 C 4.886882 5.652503 6.026408 3.410842 3.327465 37 H 5.494550 6.449253 6.572214 3.922749 3.942147 38 H 5.663013 6.172242 6.742570 3.195837 2.770916 39 H 4.560127 5.453183 5.958055 4.292614 4.165694 40 S 4.831224 4.165353 5.900367 6.954131 6.747157 26 27 28 29 30 26 H 0.000000 27 C 2.163348 0.000000 28 H 2.443598 1.098563 0.000000 29 H 2.534300 1.102522 1.758397 0.000000 30 C 4.100219 3.817425 3.546274 4.913734 0.000000 31 H 4.716083 4.641555 4.527672 5.739333 1.101215 32 H 4.717177 4.445598 3.917204 5.498804 1.108935 33 C 2.675081 3.013274 2.809229 4.035821 1.527041 34 H 2.397557 2.596127 2.058456 3.516812 2.178711 35 H 3.008211 3.927118 3.701850 4.865360 2.159451 36 C 4.325224 2.425464 3.221241 2.386246 5.205111 37 H 4.654202 2.674794 3.257541 2.282376 5.820421 38 H 4.086775 2.629854 3.634368 2.421928 5.610721 39 H 5.283915 3.389966 4.106704 3.474874 5.549410 40 S 7.971084 7.164929 7.776931 7.895784 6.115203 31 32 33 34 35 31 H 0.000000 32 H 1.791274 0.000000 33 C 2.170670 2.168748 0.000000 34 H 3.081904 2.447071 1.099613 0.000000 35 H 2.441681 2.552038 1.102252 1.760215 0.000000 36 C 5.839948 5.952923 4.913400 4.775311 5.928888 37 H 6.582002 6.431391 5.468405 5.116630 6.482863 38 H 6.147205 6.460662 5.102127 5.049321 6.014124 39 H 6.077480 6.310775 5.520781 5.507024 6.562531 40 S 5.589431 7.004885 6.789564 7.615216 7.372628 36 37 38 39 40 36 C 0.000000 37 H 1.106376 0.000000 38 H 1.099582 1.804471 0.000000 39 H 1.098805 1.803219 1.793159 0.000000 40 S 6.290003 7.336850 6.339377 5.686308 0.000000 Stoichiometry C9H21MoN3OS5 Framework group C1[X(C9H21MoN3OS5)] Deg. of freedom 114 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 42 0 -0.231993 -0.010506 -0.561669 2 16 0 1.145818 1.841907 -0.160741 3 16 0 1.153418 -1.843935 -0.087946 4 16 0 3.155028 1.597574 0.376863 5 16 0 3.182472 -1.598075 0.382785 6 7 0 -2.049535 1.443326 -0.381115 7 7 0 -2.073569 -1.440860 -0.377959 8 8 0 -0.392960 -0.058274 -2.238491 9 7 0 -0.952771 0.016204 1.794734 10 6 0 -2.034681 2.100406 0.955791 11 1 0 -1.140070 2.741925 0.991457 12 1 0 -2.929713 2.743348 1.071994 13 6 0 -1.989667 1.057029 2.071761 14 1 0 -2.968208 0.570649 2.195538 15 1 0 -1.775745 1.557130 3.031632 16 6 0 -1.822828 -2.726639 -1.080603 17 1 0 -1.123925 -3.331410 -0.485727 18 1 0 -1.378315 -2.517045 -2.064330 19 1 0 -2.773131 -3.280161 -1.203879 20 6 0 0.213637 0.242871 2.690192 21 1 0 0.532545 1.290895 2.604258 22 1 0 1.048523 -0.407062 2.386096 23 1 0 -0.071807 0.026764 3.737819 24 6 0 -3.119590 -0.699291 -1.144957 25 1 0 -2.768836 -0.643885 -2.187672 26 1 0 -4.073464 -1.263181 -1.125925 27 6 0 -3.343097 0.699040 -0.581567 28 1 0 -3.884490 0.657096 0.373407 29 1 0 -3.988473 1.265412 -1.273135 30 6 0 -1.489656 -1.344745 2.056696 31 1 0 -0.638222 -2.041569 2.010101 32 1 0 -1.928994 -1.399731 3.073404 33 6 0 -2.543462 -1.725420 1.019183 34 1 0 -3.485386 -1.186660 1.197131 35 1 0 -2.780609 -2.797550 1.115407 36 6 0 -1.947065 2.490770 -1.432256 37 1 0 -2.786545 3.204713 -1.334146 38 1 0 -1.985893 2.004159 -2.417539 39 1 0 -0.992348 3.024663 -1.328109 40 16 0 3.786393 0.002162 -0.726262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3688658 0.2000242 0.1794369 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.72080 -88.72038 -88.70126 -88.66862 -88.66742 Alpha occ. eigenvalues -- -8.01991 -8.01951 -8.00312 -7.97163 -7.97047 Alpha occ. eigenvalues -- -5.95948 -5.95907 -5.95474 -5.95434 -5.94881 Alpha occ. eigenvalues -- -5.94841 -5.94359 -5.93926 -5.93101 -5.91092 Alpha occ. eigenvalues -- -5.90980 -5.90535 -5.90418 -5.89851 -5.89734 Alpha occ. eigenvalues -- -0.85539 -0.78005 -0.70069 -0.61814 -0.55979 Alpha occ. eigenvalues -- -0.43544 -0.40454 -0.39661 -0.35928 -0.32200 Alpha occ. eigenvalues -- -0.30025 -0.27505 -0.25106 -0.23734 -0.20143 Alpha occ. eigenvalues -- -0.17822 -0.07769 -0.07502 -0.05948 -0.05445 Alpha occ. eigenvalues -- -0.00460 0.00986 0.01197 0.01523 0.04996 Alpha occ. eigenvalues -- 0.05358 0.05679 0.06357 0.06887 0.07222 Alpha occ. eigenvalues -- 0.08298 0.08703 0.09649 0.10028 0.10730 Alpha occ. eigenvalues -- 0.10918 0.10943 0.11138 0.11469 0.11647 Alpha occ. eigenvalues -- 0.12193 0.12713 0.13320 0.14299 0.14507 Alpha occ. eigenvalues -- 0.14986 0.15193 0.15996 0.16278 0.16731 Alpha occ. eigenvalues -- 0.17011 0.17390 0.18173 0.18308 0.18463 Alpha occ. eigenvalues -- 0.18889 0.19609 0.20281 0.20842 0.20950 Alpha occ. eigenvalues -- 0.21082 0.21798 0.21843 0.22241 0.22634 Alpha occ. eigenvalues -- 0.22990 0.23493 0.24202 0.24402 0.25491 Alpha occ. eigenvalues -- 0.25625 0.26213 0.26799 0.27161 Alpha virt. eigenvalues -- 0.27231 0.27974 0.28109 0.28548 0.28826 Alpha virt. eigenvalues -- 0.29500 0.29770 0.30124 0.30508 0.31276 Alpha virt. eigenvalues -- 0.32054 0.32192 0.32445 0.32571 0.33460 Alpha virt. eigenvalues -- 0.33703 0.33947 0.34024 0.34478 0.35892 Alpha virt. eigenvalues -- 0.35907 0.36441 0.36812 0.37319 0.37641 Alpha virt. eigenvalues -- 0.38221 0.38411 0.38889 0.38992 0.39223 Alpha virt. eigenvalues -- 0.39813 0.40059 0.40133 0.40634 0.41264 Alpha virt. eigenvalues -- 0.41818 0.42278 0.42863 0.43137 0.43474 Alpha virt. eigenvalues -- 0.43750 0.44260 0.44927 0.45150 0.45607 Alpha virt. eigenvalues -- 0.45788 0.45940 0.46515 0.47142 0.47880 Alpha virt. eigenvalues -- 0.48102 0.48592 0.49397 0.49925 0.50450 Alpha virt. eigenvalues -- 0.51233 0.51605 0.51990 0.52201 0.52462 Alpha virt. eigenvalues -- 0.53096 0.53417 0.54151 0.55328 0.55937 Alpha virt. eigenvalues -- 0.56065 0.56527 0.57394 0.58018 0.58568 Alpha virt. eigenvalues -- 0.58963 0.59208 0.59539 0.60172 0.60694 Alpha virt. eigenvalues -- 0.61608 0.62137 0.62298 0.62684 0.62903 Alpha virt. eigenvalues -- 0.63690 0.63975 0.64534 0.65212 0.66083 Alpha virt. eigenvalues -- 0.66535 0.67096 0.68132 0.69060 0.69296 Alpha virt. eigenvalues -- 0.70066 0.70602 0.71146 0.71465 0.72679 Alpha virt. eigenvalues -- 0.72885 0.73345 0.73896 0.73982 0.74209 Alpha virt. eigenvalues -- 0.74942 0.75111 0.76008 0.76453 0.77079 Alpha virt. eigenvalues -- 0.77711 0.78003 0.78568 0.78652 0.79370 Alpha virt. eigenvalues -- 0.79531 0.80032 0.80499 0.81108 0.81307 Alpha virt. eigenvalues -- 0.81715 0.82341 0.83524 0.83599 0.84011 Alpha virt. eigenvalues -- 0.84325 0.85592 0.85914 0.86354 0.86569 Alpha virt. eigenvalues -- 0.87263 0.87706 0.87863 0.89004 0.89626 Alpha virt. eigenvalues -- 0.89675 0.89751 0.90414 0.90979 0.91862 Alpha virt. eigenvalues -- 0.92100 0.92409 0.93029 0.93714 0.94079 Alpha virt. eigenvalues -- 0.94411 0.94746 0.95162 0.95752 0.96021 Alpha virt. eigenvalues -- 0.96759 0.97422 0.97696 0.98413 0.98948 Alpha virt. eigenvalues -- 0.99022 0.99898 1.00386 1.00694 1.00848 Alpha virt. eigenvalues -- 1.01535 1.01725 1.01884 1.02321 1.02722 Alpha virt. eigenvalues -- 1.03274 1.03748 1.04034 1.04444 1.04843 Alpha virt. eigenvalues -- 1.05504 1.05677 1.05985 1.06287 1.06925 Alpha virt. eigenvalues -- 1.07415 1.07678 1.08038 1.08309 1.08582 Alpha virt. eigenvalues -- 1.09331 1.09992 1.10175 1.10642 1.11326 Alpha virt. eigenvalues -- 1.11630 1.12362 1.12671 1.13453 1.13585 Alpha virt. eigenvalues -- 1.13880 1.14434 1.14709 1.14903 1.15402 Alpha virt. eigenvalues -- 1.15961 1.16236 1.16581 1.16703 1.17401 Alpha virt. eigenvalues -- 1.17848 1.18049 1.18527 1.18690 1.19337 Alpha virt. eigenvalues -- 1.19410 1.19777 1.19882 1.20350 1.20555 Alpha virt. eigenvalues -- 1.21257 1.22194 1.22423 1.22613 1.23040 Alpha virt. eigenvalues -- 1.23299 1.23909 1.24364 1.24771 1.25025 Alpha virt. eigenvalues -- 1.25497 1.25959 1.26136 1.26838 1.26999 Alpha virt. eigenvalues -- 1.27387 1.28162 1.28767 1.29345 1.29532 Alpha virt. eigenvalues -- 1.29671 1.29935 1.31199 1.31550 1.31865 Alpha virt. eigenvalues -- 1.32057 1.33045 1.33296 1.33909 1.34172 Alpha virt. eigenvalues -- 1.34667 1.35030 1.35650 1.35786 1.36933 Alpha virt. eigenvalues -- 1.37244 1.37408 1.38045 1.38288 1.38593 Alpha virt. eigenvalues -- 1.38991 1.39570 1.40219 1.40400 1.41300 Alpha virt. eigenvalues -- 1.41889 1.42071 1.42422 1.43380 1.43862 Alpha virt. eigenvalues -- 1.44012 1.44569 1.44938 1.45768 1.46242 Alpha virt. eigenvalues -- 1.46643 1.46832 1.47589 1.48243 1.48575 Alpha virt. eigenvalues -- 1.48631 1.49471 1.49889 1.50644 1.50792 Alpha virt. eigenvalues -- 1.51604 1.52202 1.52730 1.53201 1.53649 Alpha virt. eigenvalues -- 1.54121 1.54632 1.55237 1.55532 1.55916 Alpha virt. eigenvalues -- 1.56732 1.56918 1.57621 1.57964 1.58441 Alpha virt. eigenvalues -- 1.58851 1.60117 1.60728 1.61022 1.61367 Alpha virt. eigenvalues -- 1.61561 1.62168 1.62766 1.63026 1.63198 Alpha virt. eigenvalues -- 1.63663 1.64225 1.64357 1.65133 1.65470 Alpha virt. eigenvalues -- 1.65678 1.65963 1.66881 1.67830 1.68256 Alpha virt. eigenvalues -- 1.69394 1.69582 1.70187 1.71377 1.71702 Alpha virt. eigenvalues -- 1.72790 1.72922 1.73840 1.74877 1.75435 Alpha virt. eigenvalues -- 1.75482 1.76681 1.77441 1.77581 1.78375 Alpha virt. eigenvalues -- 1.78854 1.79155 1.79958 1.81010 1.81294 Alpha virt. eigenvalues -- 1.81430 1.81799 1.82040 1.83611 1.83894 Alpha virt. eigenvalues -- 1.84889 1.85120 1.85771 1.86165 1.86767 Alpha virt. eigenvalues -- 1.87257 1.88304 1.88511 1.89254 1.90220 Alpha virt. eigenvalues -- 1.90589 1.91351 1.91631 1.92148 1.92721 Alpha virt. eigenvalues -- 1.93265 1.93902 1.94540 1.94970 1.95386 Alpha virt. eigenvalues -- 1.95973 1.96428 1.97477 1.97944 1.98763 Alpha virt. eigenvalues -- 1.99162 1.99504 1.99715 2.01259 2.01637 Alpha virt. eigenvalues -- 2.02308 2.02856 2.03021 2.04049 2.04449 Alpha virt. eigenvalues -- 2.06551 2.06829 2.07050 2.07748 2.09271 Alpha virt. eigenvalues -- 2.09491 2.09627 2.10620 2.10905 2.12777 Alpha virt. eigenvalues -- 2.13368 2.14371 2.15125 2.15450 2.16342 Alpha virt. eigenvalues -- 2.16850 2.17267 2.18393 2.18856 2.19391 Alpha virt. eigenvalues -- 2.19881 2.20836 2.21159 2.22353 2.23058 Alpha virt. eigenvalues -- 2.23861 2.24641 2.25354 2.26368 2.26444 Alpha virt. eigenvalues -- 2.27250 2.28257 2.29034 2.29106 2.29745 Alpha virt. eigenvalues -- 2.30224 2.31184 2.31623 2.32146 2.33262 Alpha virt. eigenvalues -- 2.33699 2.34045 2.34395 2.34675 2.35696 Alpha virt. eigenvalues -- 2.37117 2.37544 2.39642 2.39706 2.39997 Alpha virt. eigenvalues -- 2.40827 2.41424 2.41515 2.42593 2.42757 Alpha virt. eigenvalues -- 2.43456 2.43677 2.44257 2.45416 2.46726 Alpha virt. eigenvalues -- 2.47396 2.47794 2.48708 2.49071 2.49349 Alpha virt. eigenvalues -- 2.51363 2.51660 2.51690 2.51943 2.52813 Alpha virt. eigenvalues -- 2.53467 2.54151 2.54983 2.55586 2.55843 Alpha virt. eigenvalues -- 2.56525 2.57538 2.58374 2.59108 2.59358 Alpha virt. eigenvalues -- 2.59829 2.60880 2.60960 2.61910 2.63124 Alpha virt. eigenvalues -- 2.64156 2.64569 2.64865 2.65462 2.65777 Alpha virt. eigenvalues -- 2.66385 2.67447 2.67913 2.68320 2.68861 Alpha virt. eigenvalues -- 2.69907 2.70265 2.70362 2.71151 2.71328 Alpha virt. eigenvalues -- 2.71729 2.72175 2.73346 2.73719 2.74228 Alpha virt. eigenvalues -- 2.74337 2.74875 2.74956 2.75705 2.75908 Alpha virt. eigenvalues -- 2.76494 2.77234 2.77831 2.78299 2.78765 Alpha virt. eigenvalues -- 2.79217 2.79232 2.79646 2.80603 2.80862 Alpha virt. eigenvalues -- 2.81112 2.82038 2.82268 2.82354 2.83334 Alpha virt. eigenvalues -- 2.83436 2.83989 2.84261 2.84980 2.85308 Alpha virt. eigenvalues -- 2.85913 2.86234 2.86637 2.87491 2.88500 Alpha virt. eigenvalues -- 2.88862 2.89242 2.89351 2.89665 2.90803 Alpha virt. eigenvalues -- 2.90978 2.91734 2.92037 2.92374 2.92690 Alpha virt. eigenvalues -- 2.93000 2.93206 2.94163 2.94921 2.95267 Alpha virt. eigenvalues -- 2.95436 2.96011 2.96525 2.97385 2.97821 Alpha virt. eigenvalues -- 2.97900 2.98573 2.98928 2.99289 2.99489 Alpha virt. eigenvalues -- 3.00008 3.00262 3.00876 3.01249 3.01517 Alpha virt. eigenvalues -- 3.01535 3.02048 3.02252 3.02589 3.02753 Alpha virt. eigenvalues -- 3.03103 3.03388 3.03858 3.04280 3.04811 Alpha virt. eigenvalues -- 3.04883 3.05380 3.05776 3.05878 3.06729 Alpha virt. eigenvalues -- 3.06941 3.07500 3.07715 3.08467 3.08540 Alpha virt. eigenvalues -- 3.08923 3.09742 3.10184 3.10611 3.10820 Alpha virt. eigenvalues -- 3.11299 3.11629 3.12407 3.12742 3.12928 Alpha virt. eigenvalues -- 3.13632 3.13882 3.14312 3.14554 3.15099 Alpha virt. eigenvalues -- 3.15518 3.16291 3.16498 3.17147 3.17326 Alpha virt. eigenvalues -- 3.17472 3.18352 3.18596 3.19129 3.19657 Alpha virt. eigenvalues -- 3.20432 3.20515 3.20742 3.21387 3.21686 Alpha virt. eigenvalues -- 3.21960 3.22465 3.23089 3.23336 3.23821 Alpha virt. eigenvalues -- 3.24008 3.24304 3.24789 3.25471 3.26012 Alpha virt. eigenvalues -- 3.26112 3.26285 3.27143 3.27398 3.27629 Alpha virt. eigenvalues -- 3.27855 3.29180 3.29286 3.29724 3.29946 Alpha virt. eigenvalues -- 3.30517 3.31414 3.31839 3.32168 3.32546 Alpha virt. eigenvalues -- 3.33030 3.33231 3.33788 3.34003 3.34455 Alpha virt. eigenvalues -- 3.34775 3.35291 3.35392 3.36007 3.36656 Alpha virt. eigenvalues -- 3.36993 3.37220 3.37670 3.38681 3.38805 Alpha virt. eigenvalues -- 3.38958 3.39550 3.39622 3.40413 3.40862 Alpha virt. eigenvalues -- 3.41211 3.41457 3.42099 3.42787 3.43205 Alpha virt. eigenvalues -- 3.43460 3.44658 3.45047 3.45574 3.46049 Alpha virt. eigenvalues -- 3.46399 3.46621 3.47221 3.48044 3.48390 Alpha virt. eigenvalues -- 3.48977 3.49089 3.49555 3.49922 3.50090 Alpha virt. eigenvalues -- 3.50671 3.50733 3.51551 3.52159 3.52505 Alpha virt. eigenvalues -- 3.52900 3.53009 3.53492 3.53954 3.54184 Alpha virt. eigenvalues -- 3.54832 3.55534 3.55938 3.56202 3.56530 Alpha virt. eigenvalues -- 3.57914 3.58482 3.59307 3.59405 3.60056 Alpha virt. eigenvalues -- 3.60108 3.60585 3.60982 3.61043 3.61872 Alpha virt. eigenvalues -- 3.62397 3.63028 3.63104 3.63439 3.63811 Alpha virt. eigenvalues -- 3.64104 3.64760 3.65002 3.65270 3.65727 Alpha virt. eigenvalues -- 3.66566 3.67248 3.67731 3.68369 3.68557 Alpha virt. eigenvalues -- 3.68650 3.69093 3.69801 3.70076 3.70431 Alpha virt. eigenvalues -- 3.71558 3.72162 3.72519 3.72717 3.73377 Alpha virt. eigenvalues -- 3.74052 3.74175 3.74769 3.75280 3.75600 Alpha virt. eigenvalues -- 3.76460 3.77043 3.77400 3.77875 3.78052 Alpha virt. eigenvalues -- 3.78656 3.79085 3.79653 3.79693 3.80272 Alpha virt. eigenvalues -- 3.80501 3.81005 3.81779 3.82241 3.82671 Alpha virt. eigenvalues -- 3.83047 3.83462 3.84645 3.85296 3.85607 Alpha virt. eigenvalues -- 3.86496 3.86745 3.87019 3.87720 3.88389 Alpha virt. eigenvalues -- 3.88839 3.89506 3.89831 3.90152 3.90613 Alpha virt. eigenvalues -- 3.91355 3.92334 3.92646 3.93369 3.93610 Alpha virt. eigenvalues -- 3.94216 3.94584 3.95371 3.95586 3.96227 Alpha virt. eigenvalues -- 3.96522 3.97456 3.98408 3.99125 3.99276 Alpha virt. eigenvalues -- 4.00116 4.01146 4.01531 4.02871 4.02954 Alpha virt. eigenvalues -- 4.03269 4.03940 4.04563 4.05216 4.06109 Alpha virt. eigenvalues -- 4.06612 4.06860 4.07518 4.08563 4.09819 Alpha virt. eigenvalues -- 4.10044 4.10729 4.11286 4.12219 4.12481 Alpha virt. eigenvalues -- 4.13565 4.13916 4.14908 4.15569 4.16034 Alpha virt. eigenvalues -- 4.17192 4.17634 4.18798 4.19291 4.19557 Alpha virt. eigenvalues -- 4.20310 4.20841 4.21728 4.22277 4.23323 Alpha virt. eigenvalues -- 4.23879 4.24490 4.25033 4.25344 4.25945 Alpha virt. eigenvalues -- 4.26827 4.27914 4.28597 4.29450 4.30588 Alpha virt. eigenvalues -- 4.31491 4.32284 4.32707 4.33348 4.34273 Alpha virt. eigenvalues -- 4.34675 4.35314 4.37214 4.37723 4.38419 Alpha virt. eigenvalues -- 4.38931 4.39744 4.40447 4.41468 4.41877 Alpha virt. eigenvalues -- 4.42132 4.42401 4.43701 4.44435 4.45256 Alpha virt. eigenvalues -- 4.46636 4.47150 4.47733 4.48818 4.49852 Alpha virt. eigenvalues -- 4.50200 4.51243 4.52084 4.52387 4.53102 Alpha virt. eigenvalues -- 4.53367 4.55259 4.56037 4.57504 4.58336 Alpha virt. eigenvalues -- 4.58403 4.58785 4.60388 4.60763 4.61942 Alpha virt. eigenvalues -- 4.62464 4.62808 4.63540 4.64593 4.65833 Alpha virt. eigenvalues -- 4.66692 4.67499 4.68072 4.68850 4.70784 Alpha virt. eigenvalues -- 4.71354 4.71858 4.72679 4.73065 4.73979 Alpha virt. eigenvalues -- 4.75437 4.75650 4.76625 4.77447 4.78172 Alpha virt. eigenvalues -- 4.79832 4.80756 4.81861 4.84191 4.84869 Alpha virt. eigenvalues -- 4.85514 4.87001 4.88685 4.89991 4.90234 Alpha virt. eigenvalues -- 4.92256 4.93835 4.94121 4.95233 4.96523 Alpha virt. eigenvalues -- 4.98505 5.00128 5.01273 5.02963 5.04138 Alpha virt. eigenvalues -- 5.05319 5.07708 5.09264 5.10138 5.11157 Alpha virt. eigenvalues -- 5.11929 5.13884 5.17070 5.18598 5.20084 Alpha virt. eigenvalues -- 5.20867 5.21912 5.25062 5.27973 5.30027 Alpha virt. eigenvalues -- 5.31886 5.31989 5.33045 5.34584 5.34920 Alpha virt. eigenvalues -- 5.37505 5.38752 5.39950 5.41643 5.42687 Alpha virt. eigenvalues -- 5.44106 5.45479 5.45985 5.46673 5.47181 Alpha virt. eigenvalues -- 5.48709 5.50581 5.50737 5.52013 5.55120 Alpha virt. eigenvalues -- 5.55926 5.59185 5.59927 5.60453 5.63119 Alpha virt. eigenvalues -- 5.65096 5.66706 5.69292 5.79843 5.89787 Alpha virt. eigenvalues -- 5.92578 5.93513 5.94330 5.97135 5.98074 Alpha virt. eigenvalues -- 5.98226 5.99492 6.00467 6.02460 6.03173 Alpha virt. eigenvalues -- 6.04509 6.05925 6.08448 6.09320 6.10483 Alpha virt. eigenvalues -- 6.11559 6.13628 6.14938 6.16781 6.17434 Alpha virt. eigenvalues -- 6.19034 6.19995 6.20591 6.21579 6.22349 Alpha virt. eigenvalues -- 6.23358 6.24724 6.26522 6.27266 6.28765 Alpha virt. eigenvalues -- 6.29460 6.31136 6.31815 6.33392 6.34074 Alpha virt. eigenvalues -- 6.34878 6.36665 6.37763 6.38972 6.40086 Alpha virt. eigenvalues -- 6.40455 6.41249 6.41534 6.41939 6.43189 Alpha virt. eigenvalues -- 6.43972 6.44292 6.44540 6.45138 6.46117 Alpha virt. eigenvalues -- 6.47037 6.47824 6.48244 6.49447 6.50121 Alpha virt. eigenvalues -- 6.50441 6.51842 6.52421 6.53567 6.53851 Alpha virt. eigenvalues -- 6.55215 6.55798 6.56573 6.57126 6.58329 Alpha virt. eigenvalues -- 6.58648 6.59137 6.60264 6.61591 6.62257 Alpha virt. eigenvalues -- 6.63550 6.64017 6.65155 6.65829 6.66896 Alpha virt. eigenvalues -- 6.67991 6.68410 6.69343 6.70339 6.71492 Alpha virt. eigenvalues -- 6.72633 6.72919 6.76056 6.76440 6.77271 Alpha virt. eigenvalues -- 6.78291 6.78876 6.79366 6.80274 6.81460 Alpha virt. eigenvalues -- 6.81944 6.82700 6.83875 6.84149 6.84572 Alpha virt. eigenvalues -- 6.85594 6.86461 6.87080 6.87445 6.88083 Alpha virt. eigenvalues -- 6.89267 6.89597 6.90720 6.91052 6.91355 Alpha virt. eigenvalues -- 6.92192 6.92561 6.93651 6.94319 6.95093 Alpha virt. eigenvalues -- 6.96036 6.96347 6.97116 6.98124 6.98584 Alpha virt. eigenvalues -- 6.99377 7.00497 7.00899 7.01249 7.02176 Alpha virt. eigenvalues -- 7.02902 7.03882 7.04774 7.06130 7.06560 Alpha virt. eigenvalues -- 7.07136 7.08011 7.09253 7.09996 7.10610 Alpha virt. eigenvalues -- 7.11300 7.11592 7.13268 7.13829 7.14317 Alpha virt. eigenvalues -- 7.15840 7.16838 7.17234 7.18383 7.19369 Alpha virt. eigenvalues -- 7.20114 7.20935 7.22030 7.22868 7.23200 Alpha virt. eigenvalues -- 7.24218 7.24911 7.27166 7.28176 7.28248 Alpha virt. eigenvalues -- 7.29404 7.30111 7.30817 7.31600 7.32309 Alpha virt. eigenvalues -- 7.33135 7.34065 7.34261 7.35080 7.36654 Alpha virt. eigenvalues -- 7.37155 7.37465 7.38751 7.40132 7.40721 Alpha virt. eigenvalues -- 7.41218 7.41812 7.43370 7.44638 7.45377 Alpha virt. eigenvalues -- 7.45652 7.46501 7.47358 7.48464 7.49424 Alpha virt. eigenvalues -- 7.50041 7.50972 7.51671 7.52947 7.53229 Alpha virt. eigenvalues -- 7.53693 7.54321 7.55868 7.56488 7.57536 Alpha virt. eigenvalues -- 7.58502 7.59783 7.60405 7.60636 7.61589 Alpha virt. eigenvalues -- 7.62394 7.63440 7.64415 7.65540 7.66119 Alpha virt. eigenvalues -- 7.66670 7.67520 7.68789 7.68916 7.69299 Alpha virt. eigenvalues -- 7.71256 7.71734 7.72605 7.73287 7.75793 Alpha virt. eigenvalues -- 7.76560 7.77350 7.77664 7.80182 7.81131 Alpha virt. eigenvalues -- 7.82521 7.84086 7.85078 7.87275 7.88219 Alpha virt. eigenvalues -- 7.88496 7.90449 7.91681 7.93103 7.95583 Alpha virt. eigenvalues -- 7.96853 7.98712 7.99568 8.00343 8.00837 Alpha virt. eigenvalues -- 8.02300 8.03223 8.03580 8.04301 8.05089 Alpha virt. eigenvalues -- 8.06211 8.06452 8.07941 8.08306 8.08824 Alpha virt. eigenvalues -- 8.09936 8.10395 8.11062 8.11570 8.12606 Alpha virt. eigenvalues -- 8.13394 8.14260 8.15082 8.15735 8.17540 Alpha virt. eigenvalues -- 8.17846 8.19148 8.20777 8.21052 8.21882 Alpha virt. eigenvalues -- 8.24604 8.25713 8.26747 8.27673 8.28539 Alpha virt. eigenvalues -- 8.29051 8.30258 8.31415 8.33371 8.33821 Alpha virt. eigenvalues -- 8.34099 8.34791 8.35355 8.36195 8.37094 Alpha virt. eigenvalues -- 8.37897 8.38777 8.40260 8.40682 8.41202 Alpha virt. eigenvalues -- 8.41286 8.42471 8.43738 8.44862 8.45471 Alpha virt. eigenvalues -- 8.45999 8.46733 8.47755 8.48111 8.48781 Alpha virt. eigenvalues -- 8.49658 8.50197 8.51206 8.51611 8.52297 Alpha virt. eigenvalues -- 8.52808 8.53298 8.54603 8.54887 8.55879 Alpha virt. eigenvalues -- 8.56696 8.57260 8.58156 8.58777 8.59747 Alpha virt. eigenvalues -- 8.60809 8.61519 8.62682 8.64357 8.64763 Alpha virt. eigenvalues -- 8.66450 8.68007 8.69138 8.70047 8.71252 Alpha virt. eigenvalues -- 8.72147 8.73010 8.74250 8.74600 8.75532 Alpha virt. eigenvalues -- 8.76933 8.77710 8.78379 8.79756 8.80093 Alpha virt. eigenvalues -- 8.80459 8.83115 8.83893 8.84318 8.85364 Alpha virt. eigenvalues -- 8.85970 8.87566 8.87621 8.88282 8.89612 Alpha virt. eigenvalues -- 8.90282 8.90661 8.91328 8.92436 8.93209 Alpha virt. eigenvalues -- 8.93354 8.93892 8.94412 8.95361 8.96265 Alpha virt. eigenvalues -- 8.97568 8.97877 8.98141 8.99077 8.99192 Alpha virt. eigenvalues -- 9.00147 9.00779 9.01098 9.01987 9.02551 Alpha virt. eigenvalues -- 9.03341 9.03870 9.04243 9.04788 9.05568 Alpha virt. eigenvalues -- 9.05759 9.06391 9.07173 9.07578 9.08045 Alpha virt. eigenvalues -- 9.08779 9.09096 9.09709 9.10551 9.11034 Alpha virt. eigenvalues -- 9.11439 9.11817 9.12608 9.13035 9.13109 Alpha virt. eigenvalues -- 9.13702 9.14358 9.15020 9.15265 9.16022 Alpha virt. eigenvalues -- 9.16813 9.17298 9.17441 9.17684 9.18480 Alpha virt. eigenvalues -- 9.19218 9.20396 9.20575 9.21309 9.21407 Alpha virt. eigenvalues -- 9.22146 9.22834 9.23468 9.23825 9.24158 Alpha virt. eigenvalues -- 9.25158 9.25635 9.26017 9.26551 9.27193 Alpha virt. eigenvalues -- 9.27695 9.27934 9.28210 9.28712 9.29151 Alpha virt. eigenvalues -- 9.29473 9.30081 9.30343 9.30460 9.31340 Alpha virt. eigenvalues -- 9.32377 9.32485 9.32755 9.34130 9.34359 Alpha virt. eigenvalues -- 9.35203 9.35926 9.36290 9.36587 9.36870 Alpha virt. eigenvalues -- 9.37079 9.37373 9.38147 9.38617 9.39505 Alpha virt. eigenvalues -- 9.39725 9.40334 9.40507 9.40948 9.42405 Alpha virt. eigenvalues -- 9.43214 9.43853 9.44145 9.44383 9.44640 Alpha virt. eigenvalues -- 9.45607 9.46140 9.46749 9.47882 9.48774 Alpha virt. eigenvalues -- 9.49261 9.50472 9.51073 9.52008 9.53070 Alpha virt. eigenvalues -- 9.53838 9.55444 9.56993 9.57762 9.59065 Alpha virt. eigenvalues -- 9.59372 9.60097 9.60623 9.62229 9.63291 Alpha virt. eigenvalues -- 9.64167 9.64706 9.65869 9.66213 9.68366 Alpha virt. eigenvalues -- 9.68863 9.69648 9.70019 9.70461 9.71829 Alpha virt. eigenvalues -- 9.72654 9.74520 9.74759 9.75174 9.76576 Alpha virt. eigenvalues -- 9.77555 9.77755 9.78221 9.78977 9.79107 Alpha virt. eigenvalues -- 9.80323 9.82080 9.82175 9.83363 9.84788 Alpha virt. eigenvalues -- 9.85177 9.85904 9.87025 9.87355 9.87766 Alpha virt. eigenvalues -- 9.89079 9.89849 9.90866 9.91324 9.92816 Alpha virt. eigenvalues -- 9.93598 9.94997 9.95511 9.96109 9.96622 Alpha virt. eigenvalues -- 9.97485 9.98393 9.98562 9.99982 10.00666 Alpha virt. eigenvalues -- 10.01112 10.01890 10.02030 10.02691 10.03433 Alpha virt. eigenvalues -- 10.03661 10.04919 10.05400 10.05989 10.07280 Alpha virt. eigenvalues -- 10.08155 10.08740 10.09152 10.10822 10.11026 Alpha virt. eigenvalues -- 10.11922 10.12741 10.13936 10.14536 10.15600 Alpha virt. eigenvalues -- 10.16183 10.16283 10.17691 10.18928 10.19632 Alpha virt. eigenvalues -- 10.19679 10.20295 10.21882 10.24137 10.24778 Alpha virt. eigenvalues -- 10.25568 10.26092 10.28018 10.29155 10.29435 Alpha virt. eigenvalues -- 10.32032 10.32758 10.33267 10.35740 10.37648 Alpha virt. eigenvalues -- 10.39026 10.40334 10.42852 10.43779 10.45827 Alpha virt. eigenvalues -- 10.46337 10.47603 10.48691 10.49954 10.50068 Alpha virt. eigenvalues -- 10.51790 10.52439 10.57981 10.58657 10.59897 Alpha virt. eigenvalues -- 10.62056 10.63423 10.63908 10.65651 10.66462 Alpha virt. eigenvalues -- 10.68959 10.71433 10.72433 10.73669 10.75295 Alpha virt. eigenvalues -- 10.76277 10.76733 10.77839 10.79755 10.79827 Alpha virt. eigenvalues -- 10.81648 10.82011 10.82786 10.83457 10.85353 Alpha virt. eigenvalues -- 10.89118 10.93179 10.95407 10.98269 10.99873 Alpha virt. eigenvalues -- 11.01683 11.03366 11.04146 11.05018 11.07891 Alpha virt. eigenvalues -- 11.09638 11.13179 11.15586 11.16880 11.17376 Alpha virt. eigenvalues -- 11.18817 11.22032 11.23169 11.24319 11.25662 Alpha virt. eigenvalues -- 11.25911 11.28492 11.30291 11.30921 11.31047 Alpha virt. eigenvalues -- 11.33165 11.34069 11.37052 11.39135 11.40442 Alpha virt. eigenvalues -- 11.42447 11.45385 11.46530 11.48971 11.50033 Alpha virt. eigenvalues -- 11.51879 11.53014 11.55623 11.58030 11.59119 Alpha virt. eigenvalues -- 11.59627 11.61804 11.62912 11.64894 11.66662 Alpha virt. eigenvalues -- 11.68624 11.69908 11.71491 11.72528 11.73556 Alpha virt. eigenvalues -- 11.75989 11.76488 11.78783 11.81375 11.83883 Alpha virt. eigenvalues -- 11.84899 11.85901 11.90221 11.92492 11.93748 Alpha virt. eigenvalues -- 11.97748 12.03248 12.08914 12.11274 12.17793 Alpha virt. eigenvalues -- 12.18945 12.22783 12.24126 12.25660 12.27504 Alpha virt. eigenvalues -- 12.28902 12.29387 12.30628 12.31820 12.33783 Alpha virt. eigenvalues -- 12.34887 12.35437 12.37544 12.38226 12.38566 Alpha virt. eigenvalues -- 12.40713 12.41103 12.43498 12.44041 12.45079 Alpha virt. eigenvalues -- 12.46269 12.47615 12.49282 12.51906 12.56230 Alpha virt. eigenvalues -- 12.75761 12.77752 12.81852 12.87069 12.91272 Alpha virt. eigenvalues -- 12.92327 12.96760 13.01522 13.02246 13.12508 Alpha virt. eigenvalues -- 13.15902 13.19616 13.34267 13.39482 13.48495 Alpha virt. eigenvalues -- 13.52802 13.61857 13.68287 13.68968 13.74161 Alpha virt. eigenvalues -- 13.77434 13.80316 13.83549 13.84292 13.88742 Alpha virt. eigenvalues -- 13.91878 13.96010 14.03103 14.03946 14.05636 Alpha virt. eigenvalues -- 14.09079 14.14648 14.18519 14.60447 14.61452 Alpha virt. eigenvalues -- 14.68489 14.85089 14.87871 14.91061 14.93889 Alpha virt. eigenvalues -- 14.94951 14.96855 14.99875 15.09346 15.14003 Alpha virt. eigenvalues -- 15.17346 15.30738 15.34448 15.46008 15.53378 Alpha virt. eigenvalues -- 15.58093 15.59585 15.60750 15.62545 15.65478 Alpha virt. eigenvalues -- 15.69477 15.70676 15.71068 16.88934 16.98995 Alpha virt. eigenvalues -- 17.19449 17.20462 17.33011 19.37264 19.40556 Alpha virt. eigenvalues -- 19.47678 19.50168 19.55807 19.57828 19.60512 Alpha virt. eigenvalues -- 19.62288 19.63894 24.85095 25.02389 25.04848 Alpha virt. eigenvalues -- 25.11905 25.30340 25.39888 25.50736 25.57283 Alpha virt. eigenvalues -- 28.97652 28.99248 29.01828 29.06848 29.11297 Alpha virt. eigenvalues -- 29.16715 29.19551 29.22441 29.24227 29.29373 Alpha virt. eigenvalues -- 29.31913 29.39819 29.45794 29.47507 29.50421 Alpha virt. eigenvalues -- 31.05484 32.27418 51.93094 52.09367 52.16635 Alpha virt. eigenvalues -- 52.20748 52.24490 52.34948 52.36925 52.41606 Alpha virt. eigenvalues -- 52.44972 69.46096 69.99241 70.02622 85.76520 Alpha virt. eigenvalues -- 85.94333 86.03901 86.13929 86.21226 88.60151 Alpha virt. eigenvalues -- 235.80405 236.37959 236.62496 236.86377 236.89547 Alpha virt. eigenvalues -- 237.16831 237.25408 237.34843 237.43131 314.13143 Alpha virt. eigenvalues -- 317.15535 317.27881 400.01964 441.54402 441.81880 Alpha virt. eigenvalues -- 441.95072 442.10846 442.26008 Beta occ. eigenvalues -- -88.72311 -88.72267 -88.70095 -88.67532 -88.67406 Beta occ. eigenvalues -- -8.02076 -8.02036 -8.00301 -7.97389 -7.97271 Beta occ. eigenvalues -- -5.96090 -5.96049 -5.95601 -5.95560 -5.95211 Beta occ. eigenvalues -- -5.95168 -5.94324 -5.93907 -5.93078 -5.91467 Beta occ. eigenvalues -- -5.91445 -5.91351 -5.91324 -5.90257 -5.90132 Beta occ. eigenvalues -- -0.86322 -0.79600 -0.72169 -0.64902 -0.58004 Beta occ. eigenvalues -- -0.44611 -0.41608 -0.40558 -0.37303 -0.34435 Beta occ. eigenvalues -- -0.33319 -0.29203 -0.26464 -0.26078 -0.25172 Beta occ. eigenvalues -- -0.23376 -0.08849 -0.08474 -0.07004 -0.06036 Beta occ. eigenvalues -- -0.00552 0.00939 0.01095 0.01484 0.04902 Beta occ. eigenvalues -- 0.05292 0.05617 0.06261 0.06758 0.06883 Beta occ. eigenvalues -- 0.08097 0.08560 0.09504 0.09747 0.10408 Beta occ. eigenvalues -- 0.10617 0.10787 0.10979 0.11068 0.11301 Beta occ. eigenvalues -- 0.12027 0.12394 0.13158 0.13984 0.14239 Beta occ. eigenvalues -- 0.14730 0.15011 0.15752 0.15902 0.16308 Beta occ. eigenvalues -- 0.16650 0.16998 0.17663 0.18022 0.18101 Beta occ. eigenvalues -- 0.18773 0.19223 0.20048 0.20577 0.20765 Beta occ. eigenvalues -- 0.20925 0.21411 0.21527 0.21646 0.21824 Beta occ. eigenvalues -- 0.22712 0.23084 0.23649 0.23988 0.24962 Beta occ. eigenvalues -- 0.25265 0.25744 0.26558 0.26983 Beta virt. eigenvalues -- 0.27067 0.27738 0.27978 0.28211 0.28554 Beta virt. eigenvalues -- 0.29004 0.29585 0.29849 0.30038 0.30988 Beta virt. eigenvalues -- 0.31456 0.31940 0.32140 0.32257 0.32986 Beta virt. eigenvalues -- 0.33514 0.33719 0.33960 0.34197 0.35188 Beta virt. eigenvalues -- 0.35709 0.36248 0.36458 0.36860 0.37314 Beta virt. eigenvalues -- 0.37968 0.38009 0.38560 0.38704 0.38951 Beta virt. eigenvalues -- 0.39512 0.39873 0.39935 0.40516 0.40908 Beta virt. eigenvalues -- 0.41389 0.41853 0.42256 0.42855 0.43046 Beta virt. eigenvalues -- 0.43646 0.43917 0.44398 0.44808 0.45167 Beta virt. eigenvalues -- 0.45379 0.45547 0.46259 0.46611 0.47309 Beta virt. eigenvalues -- 0.47648 0.48213 0.48605 0.49379 0.49549 Beta virt. eigenvalues -- 0.50854 0.51048 0.51618 0.51783 0.51892 Beta virt. eigenvalues -- 0.52796 0.53022 0.53813 0.54664 0.55339 Beta virt. eigenvalues -- 0.55823 0.56181 0.57168 0.57776 0.58076 Beta virt. eigenvalues -- 0.58734 0.58782 0.59110 0.59956 0.60353 Beta virt. eigenvalues -- 0.61276 0.61629 0.62222 0.62362 0.62640 Beta virt. eigenvalues -- 0.63433 0.63770 0.64392 0.64941 0.65710 Beta virt. eigenvalues -- 0.65848 0.66817 0.67760 0.68657 0.69148 Beta virt. eigenvalues -- 0.70033 0.70426 0.70887 0.71396 0.72368 Beta virt. eigenvalues -- 0.72747 0.73109 0.73819 0.73909 0.74096 Beta virt. eigenvalues -- 0.74786 0.75022 0.75764 0.76166 0.76761 Beta virt. eigenvalues -- 0.77591 0.77872 0.78405 0.78486 0.78875 Beta virt. eigenvalues -- 0.79453 0.79815 0.80321 0.80725 0.81148 Beta virt. eigenvalues -- 0.81425 0.82059 0.83254 0.83510 0.83889 Beta virt. eigenvalues -- 0.84212 0.85260 0.85600 0.86134 0.86430 Beta virt. eigenvalues -- 0.86884 0.87197 0.87533 0.88565 0.89008 Beta virt. eigenvalues -- 0.89413 0.89500 0.89930 0.90778 0.91657 Beta virt. eigenvalues -- 0.91878 0.92130 0.92899 0.93327 0.93787 Beta virt. eigenvalues -- 0.94029 0.94558 0.94762 0.95343 0.95740 Beta virt. eigenvalues -- 0.96455 0.96869 0.97301 0.97906 0.98541 Beta virt. eigenvalues -- 0.98782 0.99655 0.99731 1.00097 1.00243 Beta virt. eigenvalues -- 1.01218 1.01471 1.01679 1.01816 1.02431 Beta virt. eigenvalues -- 1.02869 1.03075 1.03351 1.03636 1.04367 Beta virt. eigenvalues -- 1.05006 1.05197 1.05391 1.05628 1.06244 Beta virt. eigenvalues -- 1.06728 1.06974 1.07430 1.07796 1.08212 Beta virt. eigenvalues -- 1.08807 1.09062 1.09587 1.10250 1.10902 Beta virt. eigenvalues -- 1.11009 1.11775 1.12083 1.12920 1.13008 Beta virt. eigenvalues -- 1.13284 1.14070 1.14195 1.14514 1.14720 Beta virt. eigenvalues -- 1.15128 1.15485 1.15683 1.16278 1.16829 Beta virt. eigenvalues -- 1.17160 1.17470 1.17693 1.18145 1.18360 Beta virt. eigenvalues -- 1.18910 1.19046 1.19379 1.19773 1.19993 Beta virt. eigenvalues -- 1.20718 1.21183 1.21640 1.22085 1.22386 Beta virt. eigenvalues -- 1.22858 1.23539 1.23940 1.24184 1.24583 Beta virt. eigenvalues -- 1.25184 1.25677 1.25768 1.26396 1.26615 Beta virt. eigenvalues -- 1.26877 1.27576 1.28050 1.28765 1.29123 Beta virt. eigenvalues -- 1.29135 1.29495 1.30485 1.31099 1.31535 Beta virt. eigenvalues -- 1.31696 1.32556 1.32872 1.33427 1.33910 Beta virt. eigenvalues -- 1.34345 1.34760 1.35029 1.35590 1.36421 Beta virt. eigenvalues -- 1.36606 1.37040 1.37470 1.37733 1.38027 Beta virt. eigenvalues -- 1.38452 1.39143 1.39883 1.40157 1.40516 Beta virt. eigenvalues -- 1.41092 1.41427 1.41899 1.42503 1.43124 Beta virt. eigenvalues -- 1.43404 1.44063 1.44302 1.45339 1.45672 Beta virt. eigenvalues -- 1.45887 1.46452 1.46986 1.47545 1.48122 Beta virt. eigenvalues -- 1.48282 1.48590 1.49508 1.49768 1.50342 Beta virt. eigenvalues -- 1.50877 1.51689 1.52103 1.52578 1.53268 Beta virt. eigenvalues -- 1.53678 1.54022 1.54829 1.55203 1.55537 Beta virt. eigenvalues -- 1.55949 1.56234 1.57222 1.57483 1.57825 Beta virt. eigenvalues -- 1.58584 1.59702 1.60264 1.60536 1.61208 Beta virt. eigenvalues -- 1.61361 1.61890 1.62260 1.62647 1.62880 Beta virt. eigenvalues -- 1.63300 1.63828 1.64067 1.64611 1.65201 Beta virt. eigenvalues -- 1.65284 1.65497 1.66627 1.67417 1.67779 Beta virt. eigenvalues -- 1.68979 1.69321 1.69769 1.70871 1.71208 Beta virt. eigenvalues -- 1.72515 1.72767 1.73202 1.74440 1.74915 Beta virt. eigenvalues -- 1.75316 1.75891 1.76857 1.77316 1.78044 Beta virt. eigenvalues -- 1.78399 1.78945 1.79571 1.80292 1.80563 Beta virt. eigenvalues -- 1.80830 1.81244 1.81839 1.83198 1.83425 Beta virt. eigenvalues -- 1.84287 1.84855 1.85512 1.85822 1.86454 Beta virt. eigenvalues -- 1.86818 1.87745 1.88176 1.88827 1.89926 Beta virt. eigenvalues -- 1.90198 1.90918 1.91124 1.91627 1.91963 Beta virt. eigenvalues -- 1.92823 1.93520 1.94168 1.94442 1.94938 Beta virt. eigenvalues -- 1.95586 1.95939 1.97027 1.97556 1.98308 Beta virt. eigenvalues -- 1.98514 1.99194 1.99486 2.00551 2.01033 Beta virt. eigenvalues -- 2.01865 2.02279 2.02941 2.03661 2.03839 Beta virt. eigenvalues -- 2.06100 2.06517 2.06821 2.07611 2.08690 Beta virt. eigenvalues -- 2.09386 2.09508 2.10329 2.10492 2.12209 Beta virt. eigenvalues -- 2.13098 2.13984 2.14596 2.15004 2.15944 Beta virt. eigenvalues -- 2.16284 2.16655 2.17794 2.18383 2.19124 Beta virt. eigenvalues -- 2.19566 2.20376 2.20855 2.21959 2.22719 Beta virt. eigenvalues -- 2.23630 2.24361 2.25176 2.25915 2.26222 Beta virt. eigenvalues -- 2.27000 2.27775 2.28593 2.28654 2.29384 Beta virt. eigenvalues -- 2.29830 2.30636 2.31370 2.32025 2.32697 Beta virt. eigenvalues -- 2.33339 2.33710 2.34324 2.34497 2.35567 Beta virt. eigenvalues -- 2.36666 2.37749 2.38955 2.39399 2.40002 Beta virt. eigenvalues -- 2.40810 2.41507 2.41551 2.42619 2.42851 Beta virt. eigenvalues -- 2.43093 2.43463 2.44403 2.45070 2.46613 Beta virt. eigenvalues -- 2.47253 2.47619 2.48451 2.48776 2.48893 Beta virt. eigenvalues -- 2.50954 2.51275 2.51368 2.51704 2.52635 Beta virt. eigenvalues -- 2.53342 2.54009 2.54809 2.55467 2.55620 Beta virt. eigenvalues -- 2.56455 2.57440 2.58055 2.58862 2.59202 Beta virt. eigenvalues -- 2.59609 2.60474 2.60964 2.61505 2.63065 Beta virt. eigenvalues -- 2.63329 2.64094 2.64769 2.64925 2.65407 Beta virt. eigenvalues -- 2.66088 2.66904 2.67631 2.68199 2.68467 Beta virt. eigenvalues -- 2.69597 2.69931 2.70212 2.70609 2.70920 Beta virt. eigenvalues -- 2.71538 2.71881 2.73104 2.73220 2.73972 Beta virt. eigenvalues -- 2.74044 2.74446 2.74751 2.75184 2.75793 Beta virt. eigenvalues -- 2.76253 2.77146 2.77277 2.77728 2.78493 Beta virt. eigenvalues -- 2.78951 2.79208 2.79478 2.80222 2.80595 Beta virt. eigenvalues -- 2.80719 2.81358 2.82080 2.82421 2.82798 Beta virt. eigenvalues -- 2.83430 2.83614 2.84079 2.84258 2.84878 Beta virt. eigenvalues -- 2.85652 2.86048 2.86359 2.87444 2.87852 Beta virt. eigenvalues -- 2.88606 2.88809 2.89146 2.89352 2.90171 Beta virt. eigenvalues -- 2.90653 2.90884 2.91663 2.91977 2.92541 Beta virt. eigenvalues -- 2.92748 2.92949 2.93824 2.94311 2.94498 Beta virt. eigenvalues -- 2.94921 2.95277 2.96011 2.96694 2.97190 Beta virt. eigenvalues -- 2.97661 2.97802 2.98404 2.98628 2.98911 Beta virt. eigenvalues -- 2.99354 2.99588 3.00517 3.00614 3.00842 Beta virt. eigenvalues -- 3.01175 3.01488 3.01780 3.02016 3.02119 Beta virt. eigenvalues -- 3.02398 3.03032 3.03413 3.03578 3.04202 Beta virt. eigenvalues -- 3.04471 3.04584 3.04870 3.05217 3.05873 Beta virt. eigenvalues -- 3.05911 3.06276 3.06994 3.07934 3.08003 Beta virt. eigenvalues -- 3.08236 3.08773 3.09654 3.10000 3.10247 Beta virt. eigenvalues -- 3.10485 3.10732 3.11283 3.11774 3.12098 Beta virt. eigenvalues -- 3.12958 3.13069 3.13363 3.13991 3.14104 Beta virt. eigenvalues -- 3.14463 3.15389 3.15581 3.15768 3.16477 Beta virt. eigenvalues -- 3.16797 3.17225 3.17624 3.18363 3.18511 Beta virt. eigenvalues -- 3.18843 3.19049 3.19574 3.20180 3.20509 Beta virt. eigenvalues -- 3.20917 3.21733 3.22023 3.22332 3.22886 Beta virt. eigenvalues -- 3.23025 3.23587 3.24152 3.24551 3.25147 Beta virt. eigenvalues -- 3.25420 3.25681 3.25820 3.26115 3.26721 Beta virt. eigenvalues -- 3.27194 3.27873 3.28225 3.28757 3.28958 Beta virt. eigenvalues -- 3.29964 3.30225 3.30783 3.31251 3.31524 Beta virt. eigenvalues -- 3.31778 3.31924 3.32350 3.32904 3.33371 Beta virt. eigenvalues -- 3.33525 3.33889 3.34764 3.35269 3.35542 Beta virt. eigenvalues -- 3.35941 3.36127 3.36609 3.37820 3.38061 Beta virt. eigenvalues -- 3.38478 3.38642 3.38682 3.39442 3.40175 Beta virt. eigenvalues -- 3.40310 3.41082 3.41290 3.41517 3.42226 Beta virt. eigenvalues -- 3.42556 3.43319 3.43573 3.44660 3.44997 Beta virt. eigenvalues -- 3.45508 3.45709 3.46457 3.46781 3.47336 Beta virt. eigenvalues -- 3.47780 3.47881 3.48345 3.48716 3.49293 Beta virt. eigenvalues -- 3.49482 3.49612 3.50556 3.51136 3.51348 Beta virt. eigenvalues -- 3.51854 3.52372 3.52586 3.53093 3.53437 Beta virt. eigenvalues -- 3.53982 3.54375 3.54762 3.55397 3.55899 Beta virt. eigenvalues -- 3.56308 3.57581 3.58303 3.58696 3.59061 Beta virt. eigenvalues -- 3.59330 3.59681 3.59868 3.60526 3.60565 Beta virt. eigenvalues -- 3.61232 3.61421 3.61913 3.62646 3.63135 Beta virt. eigenvalues -- 3.63652 3.63949 3.64217 3.64522 3.64902 Beta virt. eigenvalues -- 3.65003 3.65798 3.66773 3.66948 3.67293 Beta virt. eigenvalues -- 3.67962 3.68016 3.68784 3.69211 3.69475 Beta virt. eigenvalues -- 3.70003 3.70356 3.71154 3.71728 3.72032 Beta virt. eigenvalues -- 3.72693 3.73349 3.73656 3.74303 3.74766 Beta virt. eigenvalues -- 3.75005 3.75564 3.75903 3.76695 3.77052 Beta virt. eigenvalues -- 3.77952 3.78266 3.78520 3.78693 3.78844 Beta virt. eigenvalues -- 3.79416 3.79748 3.80150 3.80838 3.81306 Beta virt. eigenvalues -- 3.81585 3.82479 3.82996 3.84227 3.84723 Beta virt. eigenvalues -- 3.85297 3.85626 3.86504 3.87146 3.87389 Beta virt. eigenvalues -- 3.87995 3.88992 3.89165 3.89700 3.90157 Beta virt. eigenvalues -- 3.90243 3.91076 3.91468 3.92331 3.92719 Beta virt. eigenvalues -- 3.93049 3.93477 3.94279 3.94895 3.95279 Beta virt. eigenvalues -- 3.95651 3.96207 3.97564 3.97867 3.98527 Beta virt. eigenvalues -- 3.99266 4.00218 4.00723 4.01277 4.01890 Beta virt. eigenvalues -- 4.02557 4.03361 4.04241 4.04293 4.05174 Beta virt. eigenvalues -- 4.05788 4.06591 4.06736 4.07743 4.09008 Beta virt. eigenvalues -- 4.09213 4.10126 4.10492 4.10986 4.11687 Beta virt. eigenvalues -- 4.12846 4.13496 4.13779 4.14721 4.15082 Beta virt. eigenvalues -- 4.16089 4.17621 4.17803 4.18249 4.19022 Beta virt. eigenvalues -- 4.19618 4.20519 4.20825 4.21656 4.22342 Beta virt. eigenvalues -- 4.23531 4.23987 4.24320 4.25081 4.25768 Beta virt. eigenvalues -- 4.25887 4.27444 4.28330 4.28620 4.29887 Beta virt. eigenvalues -- 4.30112 4.31122 4.32453 4.33034 4.33854 Beta virt. eigenvalues -- 4.34258 4.34680 4.36492 4.36936 4.37663 Beta virt. eigenvalues -- 4.38257 4.39232 4.39755 4.40250 4.41208 Beta virt. eigenvalues -- 4.42092 4.42233 4.42719 4.43787 4.43859 Beta virt. eigenvalues -- 4.44955 4.46142 4.47194 4.47928 4.48476 Beta virt. eigenvalues -- 4.49832 4.50802 4.51183 4.51994 4.52536 Beta virt. eigenvalues -- 4.53238 4.53581 4.54254 4.56195 4.57283 Beta virt. eigenvalues -- 4.57651 4.58984 4.59451 4.60658 4.61117 Beta virt. eigenvalues -- 4.62100 4.62314 4.62837 4.63537 4.65348 Beta virt. eigenvalues -- 4.66602 4.67520 4.67909 4.68850 4.70347 Beta virt. eigenvalues -- 4.71464 4.71754 4.72496 4.72862 4.73465 Beta virt. eigenvalues -- 4.74866 4.75853 4.76818 4.77528 4.78205 Beta virt. eigenvalues -- 4.79322 4.79982 4.81692 4.83768 4.84294 Beta virt. eigenvalues -- 4.85399 4.86578 4.87272 4.88873 4.90354 Beta virt. eigenvalues -- 4.91528 4.92040 4.94463 4.94578 4.97430 Beta virt. eigenvalues -- 4.98768 4.99390 5.02091 5.03567 5.03948 Beta virt. eigenvalues -- 5.05098 5.06807 5.09292 5.10625 5.11003 Beta virt. eigenvalues -- 5.11965 5.14009 5.17285 5.19985 5.20971 Beta virt. eigenvalues -- 5.21556 5.22482 5.24935 5.27931 5.30341 Beta virt. eigenvalues -- 5.32304 5.32398 5.33861 5.35085 5.35472 Beta virt. eigenvalues -- 5.38445 5.38909 5.40070 5.42020 5.43171 Beta virt. eigenvalues -- 5.44140 5.45375 5.45802 5.47460 5.47579 Beta virt. eigenvalues -- 5.48923 5.50161 5.51482 5.51724 5.54628 Beta virt. eigenvalues -- 5.56498 5.56844 5.59563 5.60952 5.62689 Beta virt. eigenvalues -- 5.65766 5.66276 5.69182 5.79076 5.91147 Beta virt. eigenvalues -- 5.92001 5.92077 5.92930 5.94665 5.96840 Beta virt. eigenvalues -- 5.97359 5.98181 5.99688 6.00866 6.02833 Beta virt. eigenvalues -- 6.03719 6.03973 6.05430 6.07380 6.07959 Beta virt. eigenvalues -- 6.10123 6.11067 6.11770 6.14333 6.15373 Beta virt. eigenvalues -- 6.17623 6.20237 6.20971 6.21647 6.22576 Beta virt. eigenvalues -- 6.23524 6.24177 6.25124 6.25920 6.28678 Beta virt. eigenvalues -- 6.29428 6.30682 6.31733 6.32289 6.33382 Beta virt. eigenvalues -- 6.34930 6.35560 6.37029 6.37443 6.39534 Beta virt. eigenvalues -- 6.40020 6.40711 6.42003 6.42737 6.43279 Beta virt. eigenvalues -- 6.43977 6.44276 6.44538 6.44932 6.45873 Beta virt. eigenvalues -- 6.46538 6.47663 6.48188 6.48411 6.49606 Beta virt. eigenvalues -- 6.50559 6.51021 6.51970 6.52426 6.53730 Beta virt. eigenvalues -- 6.54610 6.55519 6.56224 6.57396 6.57980 Beta virt. eigenvalues -- 6.58794 6.58914 6.60195 6.61263 6.62088 Beta virt. eigenvalues -- 6.62671 6.63764 6.64507 6.65890 6.66350 Beta virt. eigenvalues -- 6.67831 6.68064 6.69370 6.70222 6.71492 Beta virt. eigenvalues -- 6.72455 6.72654 6.73662 6.75254 6.75897 Beta virt. eigenvalues -- 6.77976 6.78279 6.79196 6.80719 6.81681 Beta virt. eigenvalues -- 6.81952 6.82376 6.83315 6.84039 6.84700 Beta virt. eigenvalues -- 6.85150 6.85417 6.86941 6.87357 6.87838 Beta virt. eigenvalues -- 6.88468 6.89147 6.89606 6.89980 6.90921 Beta virt. eigenvalues -- 6.91513 6.91945 6.92103 6.94060 6.95042 Beta virt. eigenvalues -- 6.95126 6.95975 6.96723 6.97472 6.98351 Beta virt. eigenvalues -- 6.98906 6.99529 7.00188 7.00886 7.01366 Beta virt. eigenvalues -- 7.02160 7.03961 7.04114 7.04764 7.05385 Beta virt. eigenvalues -- 7.06478 7.06950 7.08160 7.08868 7.09605 Beta virt. eigenvalues -- 7.10715 7.11727 7.12345 7.13160 7.14296 Beta virt. eigenvalues -- 7.15621 7.16779 7.16953 7.18325 7.18887 Beta virt. eigenvalues -- 7.19488 7.20090 7.20961 7.21217 7.22144 Beta virt. eigenvalues -- 7.23917 7.24437 7.25537 7.26815 7.28199 Beta virt. eigenvalues -- 7.28603 7.29223 7.29935 7.30708 7.31637 Beta virt. eigenvalues -- 7.32433 7.32908 7.33179 7.34151 7.35523 Beta virt. eigenvalues -- 7.36574 7.37722 7.38135 7.38817 7.40015 Beta virt. eigenvalues -- 7.41434 7.42094 7.42553 7.44239 7.45023 Beta virt. eigenvalues -- 7.45562 7.46546 7.47549 7.48095 7.49743 Beta virt. eigenvalues -- 7.50659 7.51522 7.51979 7.53773 7.54013 Beta virt. eigenvalues -- 7.54160 7.55030 7.55952 7.56733 7.57798 Beta virt. eigenvalues -- 7.58954 7.60047 7.60653 7.61031 7.61886 Beta virt. eigenvalues -- 7.63444 7.63942 7.64772 7.65891 7.66309 Beta virt. eigenvalues -- 7.67336 7.67914 7.69230 7.69463 7.69823 Beta virt. eigenvalues -- 7.71401 7.71959 7.73436 7.73962 7.75813 Beta virt. eigenvalues -- 7.76620 7.77693 7.78431 7.80917 7.81668 Beta virt. eigenvalues -- 7.83189 7.84289 7.85571 7.87364 7.88526 Beta virt. eigenvalues -- 7.88748 7.90574 7.91686 7.93744 7.96074 Beta virt. eigenvalues -- 7.96984 7.98890 7.99992 8.00992 8.01481 Beta virt. eigenvalues -- 8.02830 8.03611 8.04446 8.04710 8.05685 Beta virt. eigenvalues -- 8.06577 8.07026 8.08485 8.08599 8.09483 Beta virt. eigenvalues -- 8.09808 8.11091 8.11398 8.12099 8.12890 Beta virt. eigenvalues -- 8.13280 8.14808 8.15842 8.16160 8.17793 Beta virt. eigenvalues -- 8.18161 8.20550 8.21114 8.21535 8.22316 Beta virt. eigenvalues -- 8.24883 8.25911 8.27480 8.28489 8.29098 Beta virt. eigenvalues -- 8.29837 8.30818 8.31973 8.33748 8.34340 Beta virt. eigenvalues -- 8.35063 8.35501 8.35887 8.37194 8.37846 Beta virt. eigenvalues -- 8.38597 8.39317 8.40558 8.41243 8.41789 Beta virt. eigenvalues -- 8.42059 8.42905 8.44446 8.45430 8.45855 Beta virt. eigenvalues -- 8.46817 8.47354 8.48171 8.48408 8.49448 Beta virt. eigenvalues -- 8.50343 8.50573 8.51991 8.52499 8.53148 Beta virt. eigenvalues -- 8.53425 8.53693 8.54870 8.55348 8.56344 Beta virt. eigenvalues -- 8.57268 8.58058 8.59060 8.59366 8.60463 Beta virt. eigenvalues -- 8.61395 8.61853 8.63278 8.64741 8.65526 Beta virt. eigenvalues -- 8.67426 8.68685 8.70145 8.70978 8.71719 Beta virt. eigenvalues -- 8.72478 8.73681 8.74412 8.75129 8.76136 Beta virt. eigenvalues -- 8.77560 8.78518 8.79174 8.80305 8.80754 Beta virt. eigenvalues -- 8.81182 8.83673 8.84571 8.85149 8.85928 Beta virt. eigenvalues -- 8.86732 8.87736 8.88252 8.88783 8.90371 Beta virt. eigenvalues -- 8.90738 8.91588 8.92042 8.92661 8.93116 Beta virt. eigenvalues -- 8.93835 8.94079 8.95194 8.95386 8.96737 Beta virt. eigenvalues -- 8.97718 8.98124 8.98460 8.99465 8.99895 Beta virt. eigenvalues -- 9.00529 9.01109 9.01538 9.02096 9.02630 Beta virt. eigenvalues -- 9.03468 9.03942 9.04114 9.04782 9.05700 Beta virt. eigenvalues -- 9.06373 9.07000 9.07480 9.07975 9.08502 Beta virt. eigenvalues -- 9.09191 9.09406 9.10139 9.10471 9.11285 Beta virt. eigenvalues -- 9.11750 9.12094 9.12483 9.13227 9.13310 Beta virt. eigenvalues -- 9.13631 9.14091 9.15149 9.15407 9.15486 Beta virt. eigenvalues -- 9.16093 9.16845 9.17685 9.17904 9.18009 Beta virt. eigenvalues -- 9.19302 9.20179 9.20459 9.21161 9.21454 Beta virt. eigenvalues -- 9.21986 9.22623 9.22875 9.23294 9.24287 Beta virt. eigenvalues -- 9.24950 9.25078 9.25420 9.26134 9.26864 Beta virt. eigenvalues -- 9.27583 9.27822 9.28318 9.28818 9.29030 Beta virt. eigenvalues -- 9.29687 9.30020 9.30628 9.30975 9.31770 Beta virt. eigenvalues -- 9.32284 9.32566 9.33193 9.33980 9.34835 Beta virt. eigenvalues -- 9.35157 9.36317 9.36396 9.36889 9.37207 Beta virt. eigenvalues -- 9.37749 9.37837 9.38259 9.38812 9.39463 Beta virt. eigenvalues -- 9.40242 9.40484 9.40869 9.40994 9.42336 Beta virt. eigenvalues -- 9.43063 9.43592 9.43833 9.44599 9.45222 Beta virt. eigenvalues -- 9.45483 9.46026 9.46684 9.48191 9.49061 Beta virt. eigenvalues -- 9.49316 9.50633 9.51477 9.52548 9.53189 Beta virt. eigenvalues -- 9.54341 9.55637 9.57438 9.58283 9.59366 Beta virt. eigenvalues -- 9.60061 9.60616 9.61013 9.62616 9.63416 Beta virt. eigenvalues -- 9.64464 9.65210 9.66102 9.66297 9.68233 Beta virt. eigenvalues -- 9.69079 9.69807 9.70303 9.71385 9.71928 Beta virt. eigenvalues -- 9.72665 9.73692 9.74959 9.75510 9.76089 Beta virt. eigenvalues -- 9.77354 9.78130 9.78697 9.79587 9.79896 Beta virt. eigenvalues -- 9.80237 9.81347 9.82612 9.83281 9.83935 Beta virt. eigenvalues -- 9.86057 9.86352 9.87125 9.87478 9.88364 Beta virt. eigenvalues -- 9.89017 9.90196 9.91115 9.91342 9.93373 Beta virt. eigenvalues -- 9.93832 9.94985 9.95276 9.96007 9.96182 Beta virt. eigenvalues -- 9.96747 9.97808 9.98343 9.98786 9.99063 Beta virt. eigenvalues -- 10.00292 10.01172 10.01522 10.02396 10.02817 Beta virt. eigenvalues -- 10.03168 10.03542 10.05020 10.05258 10.07164 Beta virt. eigenvalues -- 10.07748 10.08050 10.08569 10.09139 10.09910 Beta virt. eigenvalues -- 10.10687 10.11879 10.12856 10.13667 10.14619 Beta virt. eigenvalues -- 10.15059 10.17052 10.17479 10.18479 10.19511 Beta virt. eigenvalues -- 10.19662 10.20635 10.22128 10.24617 10.24998 Beta virt. eigenvalues -- 10.26496 10.26645 10.28143 10.29082 10.29658 Beta virt. eigenvalues -- 10.32328 10.33282 10.33974 10.34499 10.36089 Beta virt. eigenvalues -- 10.39135 10.40635 10.42942 10.43959 10.44246 Beta virt. eigenvalues -- 10.46033 10.47768 10.48349 10.48982 10.50079 Beta virt. eigenvalues -- 10.50646 10.52272 10.52485 10.54242 10.56839 Beta virt. eigenvalues -- 10.59804 10.62320 10.62691 10.64047 10.64879 Beta virt. eigenvalues -- 10.65920 10.66608 10.67040 10.68467 10.70122 Beta virt. eigenvalues -- 10.71482 10.74191 10.74338 10.75061 10.75795 Beta virt. eigenvalues -- 10.76599 10.78786 10.79363 10.79618 10.81227 Beta virt. eigenvalues -- 10.82395 10.83625 10.84146 10.85012 10.87081 Beta virt. eigenvalues -- 10.88913 10.91468 10.92741 10.96383 10.99202 Beta virt. eigenvalues -- 11.02383 11.04492 11.06707 11.07543 11.09072 Beta virt. eigenvalues -- 11.13969 11.17168 11.18818 11.22388 11.23544 Beta virt. eigenvalues -- 11.26106 11.27046 11.28263 11.29087 11.30079 Beta virt. eigenvalues -- 11.31971 11.34109 11.36855 11.37001 11.39596 Beta virt. eigenvalues -- 11.41832 11.44069 11.46441 11.48888 11.49333 Beta virt. eigenvalues -- 11.50293 11.52078 11.55470 11.57619 11.59627 Beta virt. eigenvalues -- 11.60767 11.62115 11.63817 11.66541 11.67416 Beta virt. eigenvalues -- 11.68473 11.68705 11.70509 11.71530 11.74396 Beta virt. eigenvalues -- 11.75849 11.78016 11.79559 11.81069 11.83311 Beta virt. eigenvalues -- 11.85455 11.86802 11.89805 11.91154 11.94151 Beta virt. eigenvalues -- 11.97477 11.99453 12.10068 12.12207 12.19341 Beta virt. eigenvalues -- 12.21139 12.23000 12.24252 12.27587 12.29132 Beta virt. eigenvalues -- 12.29364 12.30585 12.31364 12.32766 12.33364 Beta virt. eigenvalues -- 12.35048 12.35550 12.36269 12.38500 12.39954 Beta virt. eigenvalues -- 12.41741 12.42512 12.43806 12.45173 12.46040 Beta virt. eigenvalues -- 12.47882 12.48247 12.49314 12.52208 12.56488 Beta virt. eigenvalues -- 12.78194 12.79938 12.82559 12.91113 12.91667 Beta virt. eigenvalues -- 12.96329 12.97479 13.02401 13.04173 13.14230 Beta virt. eigenvalues -- 13.17678 13.19893 13.32966 13.38301 13.47337 Beta virt. eigenvalues -- 13.51540 13.60238 13.67170 13.73675 13.77163 Beta virt. eigenvalues -- 13.79903 13.82499 13.84365 13.85142 13.89056 Beta virt. eigenvalues -- 13.93309 13.96299 14.00587 14.01572 14.04876 Beta virt. eigenvalues -- 14.10303 14.14849 14.18308 14.62173 14.63593 Beta virt. eigenvalues -- 14.68402 14.86186 14.87243 14.89306 14.92953 Beta virt. eigenvalues -- 14.95344 14.95860 14.98324 15.12704 15.15317 Beta virt. eigenvalues -- 15.17311 15.32973 15.36528 15.46203 15.55002 Beta virt. eigenvalues -- 15.59961 15.61314 15.63843 15.64912 15.65390 Beta virt. eigenvalues -- 15.70203 15.71027 15.72492 16.87481 16.97446 Beta virt. eigenvalues -- 17.17357 17.18594 17.29521 19.40070 19.42176 Beta virt. eigenvalues -- 19.50166 19.52126 19.56087 19.58651 19.60498 Beta virt. eigenvalues -- 19.62416 19.63938 24.97441 25.03290 25.04700 Beta virt. eigenvalues -- 25.11311 25.29112 25.38215 25.48614 25.56167 Beta virt. eigenvalues -- 28.96288 28.97795 29.01471 29.06700 29.10669 Beta virt. eigenvalues -- 29.14262 29.17014 29.21877 29.23978 29.27257 Beta virt. eigenvalues -- 29.29764 29.39202 29.45541 29.46135 29.49246 Beta virt. eigenvalues -- 30.63732 31.05909 52.03920 52.15471 52.18618 Beta virt. eigenvalues -- 52.20925 52.23832 52.36672 52.37708 52.41806 Beta virt. eigenvalues -- 52.44982 69.86327 69.99694 70.02387 85.75742 Beta virt. eigenvalues -- 85.92708 86.01534 86.11019 86.19964 88.55333 Beta virt. eigenvalues -- 236.17832 236.63433 236.68544 236.81297 236.87365 Beta virt. eigenvalues -- 237.24708 237.26843 237.35017 237.43094 316.70474 Beta virt. eigenvalues -- 317.24838 317.32885 399.90916 441.54620 441.82352 Beta virt. eigenvalues -- 441.95710 442.11583 442.26304 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 0.541799 0.159516 0.156320 0.031828 0.021387 -0.047554 2 S 0.159516 15.725343 -0.011558 0.142333 -0.005400 0.000165 3 S 0.156320 -0.011558 15.737163 -0.006580 0.148178 -0.002018 4 S 0.031828 0.142333 -0.006580 15.666440 -0.042539 0.000470 5 S 0.021387 -0.005400 0.148178 -0.042539 15.670655 0.000198 6 N -0.047554 0.000165 -0.002018 0.000470 0.000198 0.049898 7 N -0.051149 -0.000579 -0.003659 0.000173 0.000408 0.002931 8 O -0.012733 -0.005475 -0.006107 0.000195 0.000152 0.003069 9 N -0.114120 -0.019326 -0.004472 -0.003764 -0.002103 0.005598 10 C -0.022815 -0.012938 0.001500 -0.000282 -0.000067 -0.006473 11 H -0.003085 -0.007951 -0.000180 0.000012 0.000016 0.000709 12 H -0.004171 -0.001862 0.000050 -0.000016 -0.000002 -0.000877 13 C 0.006610 -0.002137 0.000361 0.000149 0.000016 -0.002115 14 H -0.001823 -0.000223 -0.000161 0.000021 0.000019 -0.000207 15 H 0.002279 0.001334 -0.000003 -0.000083 -0.000025 -0.000138 16 C -0.009081 -0.000275 -0.011481 0.000012 0.000599 0.000752 17 H 0.000027 -0.000035 -0.004193 -0.000010 0.000113 0.000012 18 H -0.000504 -0.000068 -0.001461 -0.000003 -0.000070 -0.000058 19 H -0.002767 -0.000016 -0.001683 -0.000000 0.000022 0.000088 20 C 0.000757 -0.006030 -0.008989 -0.001445 0.000937 -0.001199 21 H 0.002662 0.002598 0.000938 -0.002146 0.000192 0.000158 22 H -0.001153 -0.000254 -0.000060 0.002310 -0.003198 -0.000078 23 H -0.003926 -0.000809 -0.000126 -0.000161 -0.000087 -0.000012 24 C -0.016382 -0.000888 -0.000677 0.000026 0.000005 0.004479 25 H 0.002665 0.000024 -0.000066 -0.000004 -0.000001 0.000083 26 H -0.003935 -0.000032 -0.000016 0.000000 -0.000001 0.000423 27 C 0.000764 0.000682 0.000193 -0.000003 0.000001 -0.008725 28 H 0.000376 0.000040 -0.000036 -0.000000 0.000002 0.000230 29 H -0.000278 -0.000041 0.000020 -0.000001 -0.000000 0.000540 30 C -0.021956 0.001214 -0.021935 0.000062 0.000258 0.001251 31 H 0.002662 0.000034 -0.001274 -0.000039 -0.000602 0.000011 32 H -0.007016 0.000086 -0.002317 -0.000000 -0.000020 0.000369 33 C -0.002362 0.000326 -0.002180 0.000000 0.000061 0.001983 34 H 0.000125 -0.000069 0.000009 0.000002 -0.000000 -0.000332 35 H 0.001632 0.000035 0.001161 -0.000002 0.000017 0.000059 36 C -0.008975 -0.009490 -0.000351 0.000067 0.000010 -0.004358 37 H -0.001011 -0.000742 -0.000021 0.000008 -0.000000 0.000159 38 H 0.003820 0.001794 -0.000080 -0.000048 -0.000000 -0.002356 39 H -0.003975 -0.006801 -0.000063 0.000345 -0.000018 0.000733 40 S 0.009786 -0.065614 -0.063770 0.141032 0.139813 -0.000238 7 8 9 10 11 12 1 Mo -0.051149 -0.012733 -0.114120 -0.022815 -0.003085 -0.004171 2 S -0.000579 -0.005475 -0.019326 -0.012938 -0.007951 -0.001862 3 S -0.003659 -0.006107 -0.004472 0.001500 -0.000180 0.000050 4 S 0.000173 0.000195 -0.003764 -0.000282 0.000012 -0.000016 5 S 0.000408 0.000152 -0.002103 -0.000067 0.000016 -0.000002 6 N 0.002931 0.003069 0.005598 -0.006473 0.000709 -0.000877 7 N 0.044746 0.001285 0.007207 0.001017 0.000068 0.000206 8 O 0.001285 0.006603 -0.000620 -0.000401 0.000046 -0.000064 9 N 0.007207 -0.000620 0.113277 0.009774 -0.000367 0.001347 10 C 0.001017 -0.000401 0.009774 0.022321 -0.001963 -0.002566 11 H 0.000068 0.000046 -0.000367 -0.001963 0.003715 -0.000044 12 H 0.000206 -0.000064 0.001347 -0.002566 -0.000044 0.004927 13 C -0.000571 -0.000145 -0.014726 -0.004540 0.000008 0.000951 14 H 0.000324 0.000021 0.003214 0.001250 0.000351 -0.000413 15 H 0.000022 -0.000006 -0.002139 0.000040 -0.000470 -0.000260 16 C -0.000292 0.000084 0.000306 0.000023 0.000006 -0.000000 17 H -0.000854 -0.000061 -0.000035 -0.000002 -0.000001 0.000000 18 H -0.001247 0.000254 -0.000016 0.000017 -0.000001 0.000001 19 H 0.000033 0.000046 0.000021 0.000006 0.000000 -0.000001 20 C -0.000677 -0.000054 -0.021020 -0.001728 -0.000105 -0.000134 21 H 0.000082 0.000004 -0.000946 -0.000103 0.000113 -0.000001 22 H -0.000052 -0.000057 -0.000057 0.000152 -0.000124 0.000019 23 H -0.000064 -0.000005 0.004519 0.000469 0.000006 0.000044 24 C -0.004403 0.002416 -0.000808 -0.000743 0.000058 -0.000167 25 H -0.002250 -0.000224 -0.000010 0.000070 -0.000005 -0.000006 26 H 0.001568 0.000237 0.000060 0.000085 0.000008 -0.000024 27 C -0.000376 -0.000244 0.001023 0.001503 -0.000152 0.000550 28 H -0.000104 -0.000086 0.000270 -0.000190 -0.000092 -0.000066 29 H -0.000191 0.000017 0.000071 0.000006 -0.000013 0.000163 30 C 0.003407 -0.000475 0.002565 -0.000710 -0.000331 0.000101 31 H -0.000422 -0.000029 -0.001754 -0.000082 -0.000015 0.000002 32 H 0.000915 -0.000010 0.002982 -0.000078 -0.000006 0.000023 33 C -0.004899 0.000368 -0.001281 0.000106 0.000132 -0.000184 34 H 0.001604 0.000014 -0.000207 0.000105 0.000013 0.000076 35 H -0.000975 -0.000003 0.000197 0.000074 0.000007 0.000000 36 C 0.000570 0.000471 0.000756 0.003255 -0.000177 0.000257 37 H 0.000010 0.000052 -0.000007 0.000238 0.000196 -0.000044 38 H -0.000076 -0.000177 -0.000072 -0.000300 -0.000069 0.000059 39 H 0.000066 0.000021 0.000140 0.000247 0.000418 0.000137 40 S -0.000118 0.000888 0.001139 -0.000142 -0.000096 -0.000003 13 14 15 16 17 18 1 Mo 0.006610 -0.001823 0.002279 -0.009081 0.000027 -0.000504 2 S -0.002137 -0.000223 0.001334 -0.000275 -0.000035 -0.000068 3 S 0.000361 -0.000161 -0.000003 -0.011481 -0.004193 -0.001461 4 S 0.000149 0.000021 -0.000083 0.000012 -0.000010 -0.000003 5 S 0.000016 0.000019 -0.000025 0.000599 0.000113 -0.000070 6 N -0.002115 -0.000207 -0.000138 0.000752 0.000012 -0.000058 7 N -0.000571 0.000324 0.000022 -0.000292 -0.000854 -0.001247 8 O -0.000145 0.000021 -0.000006 0.000084 -0.000061 0.000254 9 N -0.014726 0.003214 -0.002139 0.000306 -0.000035 -0.000016 10 C -0.004540 0.001250 0.000040 0.000023 -0.000002 0.000017 11 H 0.000008 0.000351 -0.000470 0.000006 -0.000001 -0.000001 12 H 0.000951 -0.000413 -0.000260 -0.000000 0.000000 0.000001 13 C 0.025403 -0.006277 -0.003026 -0.000237 0.000013 0.000001 14 H -0.006277 0.004324 -0.001041 0.000047 -0.000001 -0.000002 15 H -0.003026 -0.001041 0.004157 -0.000000 0.000003 0.000000 16 C -0.000237 0.000047 -0.000000 0.010036 -0.001326 -0.002187 17 H 0.000013 -0.000001 0.000003 -0.001326 0.001816 0.000209 18 H 0.000001 -0.000002 0.000000 -0.002187 0.000209 0.003029 19 H -0.000034 0.000014 0.000000 -0.001510 0.000216 0.000300 20 C -0.000285 0.000514 0.000011 -0.000072 0.000008 0.000003 21 H -0.000436 0.000078 0.000024 0.000013 0.000003 0.000000 22 H -0.000131 -0.000123 0.000084 -0.000063 -0.000005 -0.000002 23 H 0.000691 -0.000231 0.000102 -0.000016 0.000002 0.000000 24 C -0.000148 0.000050 0.000041 0.001199 0.000002 0.000287 25 H -0.000100 0.000015 -0.000002 0.000273 -0.000044 -0.000052 26 H -0.000128 0.000022 0.000003 -0.000524 -0.000001 0.000040 27 C -0.000627 0.000020 0.000057 -0.000244 -0.000026 0.000039 28 H 0.000175 0.000051 -0.000048 0.000045 -0.000001 -0.000008 29 H 0.000022 -0.000006 -0.000000 0.000009 0.000003 0.000004 30 C 0.001633 -0.001178 0.000588 0.000576 0.000251 -0.000113 31 H -0.000112 -0.000036 0.000047 -0.000110 0.000019 -0.000031 32 H -0.000102 0.000090 -0.000058 0.000066 0.000056 -0.000008 33 C -0.002022 0.000840 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-0.000037 -0.000017 0.000004 21 H -0.000425 0.000065 -0.000154 0.000006 -0.000001 0.000000 22 H 0.000081 -0.000003 0.000058 0.000012 0.000032 -0.000004 23 H 0.000165 -0.000097 0.000197 -0.000005 0.000002 -0.000000 24 C -0.000020 0.000024 0.000005 -0.000400 0.000106 -0.000054 25 H -0.000023 0.000006 -0.000000 0.000196 0.000003 0.000006 26 H 0.000021 -0.000010 -0.000000 -0.000210 -0.000012 0.000019 27 C -0.000438 0.000033 0.000009 -0.000068 -0.000012 0.000027 28 H -0.000132 0.000091 -0.000014 0.000052 0.000001 -0.000003 29 H 0.000074 -0.000025 0.000004 0.000006 -0.000000 -0.000002 30 C -0.000060 -0.000119 0.000137 0.000891 0.000108 -0.000045 31 H 0.000173 -0.000055 0.000014 -0.000082 -0.000031 0.000009 32 H 0.000112 -0.000114 0.000004 0.000074 0.000011 -0.000004 33 C -0.000587 0.000164 -0.000096 0.000420 -0.000104 0.000011 34 H -0.000085 0.000062 -0.000014 -0.000069 -0.000013 0.000000 35 H 0.000021 -0.000027 -0.000003 -0.000105 0.000047 0.000021 36 C 0.000081 0.000019 -0.000001 0.000037 -0.000001 0.000006 37 H -0.000021 0.000010 -0.000004 0.000001 -0.000000 -0.000000 38 H 0.000011 0.000001 -0.000000 -0.000004 -0.000001 -0.000001 39 H -0.000022 0.000001 -0.000004 -0.000003 0.000000 0.000000 40 S 0.000000 -0.000001 0.000000 -0.000054 0.000010 -0.000007 19 20 21 22 23 24 1 Mo -0.000618 0.010553 0.000186 -0.002036 -0.000690 0.004889 2 S -0.000001 0.003217 -0.001762 0.002133 0.000393 -0.000388 3 S -0.000203 0.007410 -0.000736 -0.002812 0.000367 -0.000642 4 S -0.000000 -0.002891 0.002149 -0.001883 -0.000335 0.000006 5 S 0.000006 -0.002632 0.000564 -0.000492 -0.000370 -0.000001 6 N 0.000028 -0.000872 0.000091 0.000009 -0.000056 -0.000771 7 N 0.000140 -0.000814 0.000048 0.000078 -0.000047 0.000026 8 O -0.000009 0.000082 -0.000003 -0.000009 0.000002 0.000200 9 N 0.000020 -0.016784 0.001561 -0.000346 0.001121 -0.000243 10 C -0.000001 -0.001342 0.000175 -0.000148 0.000057 -0.000220 11 H -0.000000 0.000380 -0.000236 -0.000013 0.000039 -0.000016 12 H 0.000000 -0.000204 0.000046 -0.000001 -0.000005 -0.000045 13 C -0.000003 0.001302 -0.000425 0.000081 0.000165 -0.000020 14 H 0.000001 -0.000047 0.000065 -0.000003 -0.000097 0.000024 15 H 0.000000 0.000558 -0.000154 0.000058 0.000197 0.000005 16 C 0.000323 -0.000037 0.000006 0.000012 -0.000005 -0.000400 17 H -0.000127 -0.000017 -0.000001 0.000032 0.000002 0.000106 18 H -0.000158 0.000004 0.000000 -0.000004 -0.000000 -0.000054 19 H 0.000136 -0.000001 0.000000 0.000002 -0.000000 0.000167 20 C -0.000001 0.005055 -0.000477 0.000800 -0.000786 0.000230 21 H 0.000000 -0.000477 0.000983 -0.000173 -0.000733 -0.000015 22 H 0.000002 0.000800 -0.000173 -0.000252 0.000212 -0.000004 23 H -0.000000 -0.000786 -0.000733 0.000212 0.000514 0.000008 24 C 0.000167 0.000230 -0.000015 -0.000004 0.000008 -0.002193 25 H 0.000064 -0.000006 0.000001 -0.000001 -0.000001 0.000494 26 H -0.000124 0.000015 -0.000000 -0.000001 0.000002 -0.000540 27 C -0.000030 -0.000018 0.000000 -0.000002 0.000008 -0.000639 28 H 0.000014 -0.000072 0.000008 0.000001 -0.000012 0.000106 29 H -0.000003 -0.000002 0.000001 0.000000 -0.000000 0.000083 30 C 0.000058 -0.000996 0.000351 0.000447 -0.000401 -0.000026 31 H 0.000009 -0.000067 0.000014 -0.000006 0.000078 0.000026 32 H 0.000013 -0.001045 0.000129 0.000210 0.000067 -0.000012 33 C 0.000126 0.000325 -0.000018 -0.000126 0.000028 -0.000992 34 H 0.000017 -0.000005 0.000002 -0.000014 -0.000006 0.000224 35 H -0.000115 -0.000012 -0.000001 0.000001 0.000006 -0.000371 36 C 0.000002 -0.000060 0.000026 0.000002 -0.000001 -0.000172 37 H 0.000000 0.000004 0.000000 0.000000 0.000000 0.000001 38 H -0.000001 -0.000002 -0.000001 0.000000 -0.000000 0.000074 39 H -0.000000 0.000045 -0.000006 -0.000000 0.000004 -0.000068 40 S -0.000001 0.000409 -0.000185 -0.000105 0.000017 0.000024 25 26 27 28 29 30 1 Mo -0.001523 0.001202 0.002448 -0.001593 0.000555 -0.001047 2 S -0.000014 -0.000009 0.000513 0.000023 0.000021 0.001000 3 S -0.000049 0.000011 -0.000002 0.000022 0.000008 -0.000709 4 S -0.000000 -0.000000 -0.000019 -0.000000 -0.000000 0.000138 5 S 0.000002 0.000000 0.000001 -0.000000 -0.000000 -0.000205 6 N 0.000202 -0.000175 0.000790 0.000176 0.000250 0.000365 7 N 0.000871 -0.000326 -0.000100 0.000552 -0.000198 0.001811 8 O 0.000034 0.000036 -0.000071 -0.000005 -0.000004 -0.000052 9 N 0.000018 -0.000096 -0.000890 0.000461 -0.000043 0.000284 10 C 0.000028 -0.000033 0.000138 0.000195 -0.000174 -0.000295 11 H -0.000001 0.000001 0.000013 -0.000018 -0.000003 -0.000063 12 H -0.000010 -0.000008 -0.000231 -0.000027 -0.000066 -0.000053 13 C -0.000023 0.000021 -0.000438 -0.000132 0.000074 -0.000060 14 H 0.000006 -0.000010 0.000033 0.000091 -0.000025 -0.000119 15 H -0.000000 -0.000000 0.000009 -0.000014 0.000004 0.000137 16 C 0.000196 -0.000210 -0.000068 0.000052 0.000006 0.000891 17 H 0.000003 -0.000012 -0.000012 0.000001 -0.000000 0.000108 18 H 0.000006 0.000019 0.000027 -0.000003 -0.000002 -0.000045 19 H 0.000064 -0.000124 -0.000030 0.000014 -0.000003 0.000058 20 C -0.000006 0.000015 -0.000018 -0.000072 -0.000002 -0.000996 21 H 0.000001 -0.000000 0.000000 0.000008 0.000001 0.000351 22 H -0.000001 -0.000001 -0.000002 0.000001 0.000000 0.000447 23 H -0.000001 0.000002 0.000008 -0.000012 -0.000000 -0.000401 24 C 0.000494 -0.000540 -0.000639 0.000106 0.000083 -0.000026 25 H -0.000347 0.000034 -0.000037 -0.000021 -0.000040 -0.000020 26 H 0.000034 0.000397 -0.000061 0.000007 -0.000002 -0.000053 27 C -0.000037 -0.000061 -0.000425 0.000265 -0.000462 -0.000094 28 H -0.000021 0.000007 0.000265 -0.000134 0.000008 0.000031 29 H -0.000040 -0.000002 -0.000462 0.000008 0.000127 -0.000010 30 C -0.000020 -0.000053 -0.000094 0.000031 -0.000010 0.003628 31 H -0.000001 0.000004 0.000010 -0.000010 -0.000001 -0.002231 32 H -0.000001 -0.000014 -0.000001 0.000016 -0.000000 0.001512 33 C 0.000042 -0.000103 0.000306 -0.000032 0.000054 -0.000024 34 H 0.000023 -0.000028 -0.000128 0.000060 -0.000030 -0.000342 35 H -0.000002 0.000045 0.000081 -0.000024 0.000004 -0.000186 36 C 0.000046 -0.000034 -0.000079 0.000079 -0.000038 0.000022 37 H 0.000002 0.000004 0.000091 0.000009 -0.000023 -0.000001 38 H -0.000020 0.000008 0.000094 -0.000006 -0.000029 -0.000003 39 H -0.000001 -0.000002 0.000007 0.000008 -0.000002 -0.000000 40 S -0.000002 0.000000 -0.000003 -0.000001 0.000000 -0.000104 31 32 33 34 35 36 1 Mo 0.003291 -0.000321 -0.003246 -0.000220 0.001358 -0.004014 2 S -0.000044 -0.000030 -0.000539 0.000042 -0.000018 -0.002970 3 S 0.003119 0.000340 -0.001841 -0.000118 0.000001 0.000025 4 S -0.000039 0.000017 0.000015 -0.000003 0.000001 0.000089 5 S -0.000242 -0.000063 0.000155 0.000009 -0.000002 -0.000009 6 N -0.000086 0.000014 -0.000810 0.000287 -0.000058 -0.000850 7 N -0.000614 0.000375 0.002575 -0.000483 -0.000182 0.000405 8 O 0.000008 -0.000002 0.000013 -0.000005 -0.000005 0.000060 9 N -0.001198 0.000545 0.001755 -0.000021 -0.000146 0.000474 10 C 0.000007 0.000047 0.000481 0.000004 0.000033 0.001269 11 H 0.000006 -0.000005 -0.000012 0.000001 -0.000000 -0.000077 12 H 0.000001 0.000018 0.000151 -0.000033 0.000006 0.000035 13 C 0.000173 0.000112 -0.000587 -0.000085 0.000021 0.000081 14 H -0.000055 -0.000114 0.000164 0.000062 -0.000027 0.000019 15 H 0.000014 0.000004 -0.000096 -0.000014 -0.000003 -0.000001 16 C -0.000082 0.000074 0.000420 -0.000069 -0.000105 0.000037 17 H -0.000031 0.000011 -0.000104 -0.000013 0.000047 -0.000001 18 H 0.000009 -0.000004 0.000011 0.000000 0.000021 0.000006 19 H 0.000009 0.000013 0.000126 0.000017 -0.000115 0.000002 20 C -0.000067 -0.001045 0.000325 -0.000005 -0.000012 -0.000060 21 H 0.000014 0.000129 -0.000018 0.000002 -0.000001 0.000026 22 H -0.000006 0.000210 -0.000126 -0.000014 0.000001 0.000002 23 H 0.000078 0.000067 0.000028 -0.000006 0.000006 -0.000001 24 C 0.000026 -0.000012 -0.000992 0.000224 -0.000371 -0.000172 25 H -0.000001 -0.000001 0.000042 0.000023 -0.000002 0.000046 26 H 0.000004 -0.000014 -0.000103 -0.000028 0.000045 -0.000034 27 C 0.000010 -0.000001 0.000306 -0.000128 0.000081 -0.000079 28 H -0.000010 0.000016 -0.000032 0.000060 -0.000024 0.000079 29 H -0.000001 -0.000000 0.000054 -0.000030 0.000004 -0.000038 30 C -0.002231 0.001512 -0.000024 -0.000342 -0.000186 0.000022 31 H 0.001111 -0.000892 0.000292 0.000040 0.000104 -0.000001 32 H -0.000892 -0.000817 0.000429 0.000143 -0.000187 0.000002 33 C 0.000292 0.000429 -0.000237 0.000356 -0.001211 -0.000025 34 H 0.000040 0.000143 0.000356 -0.000022 0.000241 0.000012 35 H 0.000104 -0.000187 -0.001211 0.000241 0.000782 -0.000001 36 C -0.000001 0.000002 -0.000025 0.000012 -0.000001 0.003064 37 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000051 38 H 0.000000 -0.000000 0.000004 -0.000000 0.000000 -0.000908 39 H 0.000000 0.000000 -0.000000 -0.000001 0.000000 0.000115 40 S 0.000014 -0.000004 -0.000010 -0.000000 -0.000001 -0.000026 37 38 39 40 1 Mo -0.000499 0.000586 -0.000238 -0.009315 2 S -0.000065 -0.000050 0.000240 -0.004770 3 S -0.000002 -0.000017 -0.000045 -0.005453 4 S 0.000003 -0.000002 0.000076 -0.005208 5 S -0.000000 -0.000001 -0.000001 -0.005548 6 N -0.000012 -0.000135 -0.000075 -0.000033 7 N 0.000020 -0.000024 -0.000021 -0.000044 8 O 0.000019 0.000002 -0.000033 -0.000068 9 N 0.000012 -0.000022 0.000033 0.000124 10 C 0.000175 -0.000109 -0.000096 0.000004 11 H 0.000037 -0.000018 0.000074 0.000008 12 H -0.000047 -0.000025 0.000022 0.000000 13 C -0.000021 0.000011 -0.000022 0.000000 14 H 0.000010 0.000001 0.000001 -0.000001 15 H -0.000004 -0.000000 -0.000004 0.000000 16 C 0.000001 -0.000004 -0.000003 -0.000054 17 H -0.000000 -0.000001 0.000000 0.000010 18 H -0.000000 -0.000001 0.000000 -0.000007 19 H 0.000000 -0.000001 -0.000000 -0.000001 20 C 0.000004 -0.000002 0.000045 0.000409 21 H 0.000000 -0.000001 -0.000006 -0.000185 22 H 0.000000 0.000000 -0.000000 -0.000105 23 H 0.000000 -0.000000 0.000004 0.000017 24 C 0.000001 0.000074 -0.000068 0.000024 25 H 0.000002 -0.000020 -0.000001 -0.000002 26 H 0.000004 0.000008 -0.000002 0.000000 27 C 0.000091 0.000094 0.000007 -0.000003 28 H 0.000009 -0.000006 0.000008 -0.000001 29 H -0.000023 -0.000029 -0.000002 0.000000 30 C -0.000001 -0.000003 -0.000000 -0.000104 31 H 0.000000 0.000000 0.000000 0.000014 32 H -0.000000 -0.000000 0.000000 -0.000004 33 C -0.000000 0.000004 -0.000000 -0.000010 34 H -0.000000 -0.000000 -0.000001 -0.000000 35 H -0.000000 0.000000 0.000000 -0.000001 36 C 0.000051 -0.000908 0.000115 -0.000026 37 H 0.000083 0.000011 0.000008 -0.000001 38 H 0.000011 0.000562 0.000073 -0.000000 39 H 0.000008 0.000073 -0.000078 -0.000001 40 S -0.000001 -0.000000 -0.000001 0.042265 Mulliken charges and spin densities: 1 2 1 Mo 13.395755 0.027294 2 S 0.123088 -0.794362 3 S 0.109619 -0.797132 4 S 0.071643 -0.229413 5 S 0.071074 -0.230118 6 N 7.002370 0.000441 7 N 7.006316 0.001405 8 O 8.010732 -0.000435 9 N 7.033384 0.008740 10 C 6.013863 0.006949 11 H 1.009361 -0.001762 12 H 1.001992 0.000534 13 C 6.001621 -0.001257 14 H 1.000371 0.000070 15 H 0.998840 -0.000234 16 C 6.012206 -0.003508 17 H 1.004068 0.002138 18 H 1.001561 -0.000160 19 H 1.001649 -0.000270 20 C 6.023934 0.001197 21 H 0.998258 0.001481 22 H 1.001466 -0.004354 23 H 1.001522 -0.000259 24 C 6.003783 -0.001142 25 H 0.999999 -0.000049 26 H 1.000108 -0.000038 27 C 5.999250 0.001020 28 H 0.999926 0.000081 29 H 1.000034 0.000038 30 C 6.021585 0.003644 31 H 1.002261 0.002729 32 H 1.002525 0.000564 33 C 6.001188 -0.002316 34 H 0.999928 -0.000116 35 H 0.999057 0.000093 36 C 6.010269 -0.003343 37 H 1.000702 -0.000134 38 H 0.998040 0.000045 39 H 1.007557 0.000010 40 S 0.059092 0.011930 Sum of Mulliken charges = 118.00000 -2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Mo 13.395755 0.027294 2 S 0.123088 -0.794362 3 S 0.109619 -0.797132 4 S 0.071643 -0.229413 5 S 0.071074 -0.230118 6 N 7.002370 0.000441 7 N 7.006316 0.001405 8 O 8.010732 -0.000435 9 N 7.033384 0.008740 10 C 8.025216 0.005721 13 C 8.000833 -0.001421 16 C 9.019484 -0.001801 20 C 9.025180 -0.001935 24 C 8.003891 -0.001230 27 C 7.999210 0.001140 30 C 8.026372 0.006937 33 C 8.000173 -0.002339 36 C 9.016568 -0.003423 40 S 0.059092 0.011930 Mulliken charges and spin densities condensed to fragments: 1 117.565484 0.039096 2 0.434516 -2.039096 Electronic spatial extent (au): = 2987.5626 Charge= 118.0000 electrons Dipole moment (field-independent basis, Debye): X= 984.7874 Y= 1.4126 Z= 92.1098 Tot= 989.0867 Quadrupole moment (field-independent basis, Debye-Ang): XX= 2165.8904 YY= 1228.8678 ZZ= 1310.3681 XY= 3.7879 XZ= -66.2270 YZ= -11.9895 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 597.5150 YY= -339.5076 ZZ= -258.0073 XY= 3.7879 XZ= -66.2270 YZ= -11.9895 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13152.8157 YYY= -92.6460 ZZZ= 1290.8117 XYY= 1243.7900 XXY= -41.6494 XXZ= -191.6705 XZZ= -957.0606 YZZ= 85.2536 YYZ= -266.8044 XYZ= 31.7720 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= 14165.9447 YYYY= 6244.8927 ZZZZ= 6780.1705 XXXY= 5.0709 XXXZ= -1196.6213 YYYX= 133.0566 YYYZ= -41.9629 ZZZX= -896.8765 ZZZY= 16.0630 XXYY= 5107.4774 XXZZ= 2979.1372 YYZZ= 2047.5771 XXYZ= -117.6346 YYXZ= 1397.8609 ZZXY= -73.3317 N-N= 4.914376012624D+02 E-N=-5.716507395926D+03 KE= 1.989902535561D+03 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.014355 -0.025385 0.011030 2 Atom -0.014655 0.006144 0.008511 3 Atom -0.015585 0.006329 0.009255 4 Atom -0.003664 0.001439 0.002225 5 Atom -0.003607 0.001420 0.002186 6 Atom -0.027714 0.000410 0.027304 7 Atom -0.030398 0.003157 0.027242 8 Atom 0.006481 -0.002428 -0.004053 9 Atom 0.014560 -0.007493 -0.007067 10 Atom -0.024013 0.014909 0.009103 11 Atom 0.028863 -0.023418 -0.005445 12 Atom 0.002927 -0.004396 0.001469 13 Atom -0.000263 0.009052 -0.008789 14 Atom 0.007887 0.002287 -0.010174 15 Atom 0.003805 0.004080 -0.007886 16 Atom -0.002745 -0.000818 0.003563 17 Atom 0.035580 -0.071112 0.035533 18 Atom 0.020430 0.014993 -0.035423 19 Atom -0.007191 -0.000524 0.007715 20 Atom 0.002909 0.002171 -0.005080 21 Atom 0.000923 0.003787 -0.004711 22 Atom -0.001012 0.002216 -0.001204 23 Atom 0.002339 0.002032 -0.004372 24 Atom 0.003669 -0.004248 0.000578 25 Atom 0.002230 0.000262 -0.002492 26 Atom 0.000202 0.006364 -0.006566 27 Atom 0.011052 -0.012504 0.001451 28 Atom -0.010841 -0.000405 0.011247 29 Atom 0.002034 0.005889 -0.007924 30 Atom 0.006809 0.010406 -0.017215 31 Atom 0.011925 0.007649 -0.019575 32 Atom 0.003513 0.003632 -0.007146 33 Atom -0.030376 0.005724 0.024652 34 Atom -0.007068 0.014803 -0.007735 35 Atom 0.001890 -0.003686 0.001796 36 Atom -0.000627 0.022917 -0.022289 37 Atom -0.006150 0.001029 0.005122 38 Atom 0.006852 0.008509 -0.015362 39 Atom 0.029574 -0.015821 -0.013754 40 Atom -0.002706 0.001151 0.001555 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001342 0.011133 0.000963 2 Atom -0.003892 0.003190 0.001911 3 Atom 0.004666 0.002351 -0.001728 4 Atom -0.000996 -0.000398 -0.000020 5 Atom 0.001001 -0.000440 0.000007 6 Atom -0.036448 -0.004887 0.024209 7 Atom 0.031594 -0.003408 -0.025954 8 Atom -0.000304 0.004902 0.000505 9 Atom 0.000080 -0.000764 0.001392 10 Atom 0.016229 0.027297 -0.007894 11 Atom 0.007024 -0.001216 -0.023664 12 Atom 0.000568 0.000903 -0.007404 13 Atom -0.001424 0.004618 0.001999 14 Atom 0.000790 0.001293 0.004809 15 Atom -0.000174 0.001180 -0.002332 16 Atom -0.044933 -0.044481 -0.042651 17 Atom 0.012201 0.000150 0.003272 18 Atom -0.000741 -0.004680 -0.014487 19 Atom -0.010148 -0.004908 -0.009110 20 Atom 0.000254 -0.006132 0.000447 21 Atom -0.000685 -0.007371 -0.000889 22 Atom 0.000155 -0.006441 0.000013 23 Atom 0.000038 -0.002576 0.000104 24 Atom 0.000648 -0.004641 0.010017 25 Atom 0.002299 -0.004788 0.001480 26 Atom 0.004710 -0.013230 0.010021 27 Atom 0.003275 -0.002342 -0.011864 28 Atom -0.017013 -0.012361 0.001916 29 Atom -0.002911 -0.010947 -0.009382 30 Atom 0.001075 0.007078 0.000125 31 Atom 0.002344 -0.006394 0.011105 32 Atom 0.000102 0.000814 0.002008 33 Atom 0.025028 0.007034 0.003838 34 Atom 0.006911 0.032984 0.001862 35 Atom -0.000476 0.002145 0.007394 36 Atom 0.014782 -0.041660 0.021060 37 Atom 0.008550 -0.006168 0.009527 38 Atom -0.000604 -0.009231 0.000344 39 Atom -0.013724 0.013511 0.046043 40 Atom -0.000006 0.000668 -0.000007 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0255 0.890 0.318 0.297 0.0448 0.9982 -0.0400 1 Mo(95) Bbb 0.0015 -0.054 -0.019 -0.018 -0.6509 0.0595 0.7569 Bcc 0.0240 -0.837 -0.299 -0.279 0.7579 -0.0079 0.6524 Baa -0.0159 -0.650 -0.232 -0.217 0.9726 0.1843 -0.1418 2 S(33) Bbb 0.0062 0.256 0.091 0.085 -0.2277 0.8787 -0.4196 Bcc 0.0096 0.394 0.141 0.132 0.0472 0.4403 0.8966 Baa -0.0168 -0.689 -0.246 -0.230 0.9737 -0.2039 -0.1013 3 S(33) Bbb 0.0067 0.277 0.099 0.092 0.2276 0.8883 0.3990 Bcc 0.0101 0.412 0.147 0.138 0.0086 -0.4116 0.9113 Baa -0.0039 -0.159 -0.057 -0.053 0.9808 0.1840 0.0645 4 S(33) Bbb 0.0016 0.067 0.024 0.022 -0.1783 0.9803 -0.0850 Bcc 0.0023 0.092 0.033 0.031 -0.0789 0.0718 0.9943 Baa -0.0038 -0.157 -0.056 -0.052 0.9797 -0.1869 0.0718 5 S(33) Bbb 0.0016 0.066 0.023 0.022 0.1774 0.9766 0.1216 Bcc 0.0022 0.091 0.033 0.030 -0.0929 -0.1064 0.9900 Baa -0.0540 -2.081 -0.743 -0.694 0.7965 0.5909 -0.1281 6 N(14) Bbb 0.0044 0.169 0.060 0.056 0.5067 -0.5366 0.6748 Bcc 0.0496 1.912 0.682 0.638 -0.3300 0.6024 0.7268 Baa -0.0509 -1.965 -0.701 -0.655 0.8219 -0.5504 -0.1469 7 N(14) Bbb 0.0015 0.058 0.021 0.019 0.5009 0.5755 0.6465 Bcc 0.0494 1.907 0.680 0.636 -0.2713 -0.6049 0.7486 Baa -0.0061 0.440 0.157 0.147 -0.3625 -0.1575 0.9186 8 O(17) Bbb -0.0023 0.169 0.060 0.056 -0.0492 0.9875 0.1499 Bcc 0.0084 -0.609 -0.217 -0.203 0.9307 -0.0091 0.3657 Baa -0.0087 -0.336 -0.120 -0.112 -0.0241 0.7555 -0.6547 9 N(14) Bbb -0.0059 -0.227 -0.081 -0.076 0.0256 0.6552 0.7550 Bcc 0.0146 0.563 0.201 0.188 0.9994 0.0014 -0.0352 Baa -0.0448 -6.014 -2.146 -2.006 0.8365 -0.2888 -0.4657 10 C(13) Bbb 0.0201 2.697 0.962 0.900 0.1326 0.9313 -0.3394 Bcc 0.0247 3.317 1.184 1.106 0.5318 0.2221 0.8173 Baa -0.0401 -21.407 -7.639 -7.141 -0.0741 0.8249 0.5603 11 H(1) Bbb 0.0096 5.134 1.832 1.712 0.2447 -0.5297 0.8121 Bcc 0.0305 16.274 5.807 5.428 0.9668 0.1973 -0.1626 Baa -0.0095 -5.071 -1.809 -1.691 -0.0784 0.8234 0.5620 12 H(1) Bbb 0.0030 1.575 0.562 0.525 0.9898 0.1317 -0.0548 Bcc 0.0066 3.495 1.247 1.166 0.1191 -0.5520 0.8253 Baa -0.0111 -1.489 -0.531 -0.497 -0.4025 -0.1185 0.9077 13 C(13) Bbb 0.0017 0.232 0.083 0.077 0.9091 0.0644 0.4115 Bcc 0.0094 1.258 0.449 0.419 -0.1072 0.9909 0.0818 Baa -0.0119 -6.329 -2.258 -2.111 -0.0492 -0.3190 0.9465 14 H(1) Bbb 0.0036 1.928 0.688 0.643 -0.2595 0.9192 0.2963 Bcc 0.0082 4.401 1.570 1.468 0.9645 0.2311 0.1280 Baa -0.0084 -4.497 -1.605 -1.500 -0.0919 0.1813 0.9791 15 H(1) Bbb 0.0037 1.985 0.708 0.662 0.8957 0.4446 0.0017 Bcc 0.0047 2.511 0.896 0.838 -0.4350 0.8772 -0.2032 Baa -0.0881 -11.827 -4.220 -3.945 0.5950 0.5786 0.5578 16 C(13) Bbb 0.0430 5.773 2.060 1.926 -0.5701 0.7930 -0.2145 Bcc 0.0451 6.054 2.160 2.019 -0.5665 -0.1904 0.8018 Baa -0.0726 -38.729 -13.819 -12.919 -0.1120 0.9933 -0.0299 17 H(1) Bbb 0.0355 18.916 6.750 6.310 -0.3257 -0.0083 0.9454 Bcc 0.0371 19.813 7.070 6.609 0.9388 0.1156 0.3244 Baa -0.0397 -21.160 -7.550 -7.058 0.0782 0.2564 0.9634 18 H(1) Bbb 0.0187 10.000 3.568 3.336 -0.2306 0.9448 -0.2328 Bcc 0.0209 11.160 3.982 3.722 0.9699 0.2039 -0.1330 Baa -0.0180 -9.616 -3.431 -3.208 0.7200 0.5995 0.3495 19 H(1) Bbb 0.0043 2.294 0.819 0.765 0.6877 -0.5487 -0.4755 Bcc 0.0137 7.322 2.613 2.442 0.0933 -0.5827 0.8073 Baa -0.0084 -1.131 -0.404 -0.377 0.4760 -0.0485 0.8781 20 C(13) Bbb 0.0022 0.295 0.105 0.098 0.0208 0.9988 0.0439 Bcc 0.0062 0.836 0.298 0.279 0.8792 0.0026 -0.4764 Baa -0.0099 -5.270 -1.880 -1.758 0.5654 0.0817 0.8208 21 H(1) Bbb 0.0039 2.069 0.738 0.690 -0.0232 0.9963 -0.0832 Bcc 0.0060 3.201 1.142 1.068 0.8245 -0.0280 -0.5652 Baa -0.0076 -4.029 -1.438 -1.344 0.7018 -0.0121 0.7122 22 H(1) Bbb 0.0022 1.181 0.422 0.394 -0.0147 0.9994 0.0315 Bcc 0.0053 2.848 1.016 0.950 0.7122 0.0326 -0.7012 Baa -0.0052 -2.800 -0.999 -0.934 0.3216 -0.0152 0.9468 23 H(1) Bbb 0.0020 1.085 0.387 0.362 0.0026 0.9999 0.0152 Bcc 0.0032 1.715 0.612 0.572 0.9469 0.0024 -0.3216 Baa -0.0129 -1.725 -0.615 -0.575 -0.2063 0.7488 -0.6298 24 C(13) Bbb 0.0026 0.354 0.126 0.118 0.8569 0.4490 0.2532 Bcc 0.0102 1.371 0.489 0.457 -0.4724 0.4875 0.7343 Baa -0.0064 -3.416 -1.219 -1.139 0.5239 -0.3529 0.7752 25 H(1) Bbb 0.0009 0.481 0.172 0.160 -0.0236 0.9037 0.4274 Bcc 0.0055 2.935 1.047 0.979 0.8514 0.2422 -0.4652 Baa -0.0211 -11.266 -4.020 -3.758 0.5477 -0.3679 0.7515 26 H(1) Bbb 0.0083 4.429 1.580 1.477 0.7345 0.6415 -0.2213 Bcc 0.0128 6.837 2.440 2.281 -0.4007 0.6731 0.6216 Baa -0.0194 -2.601 -0.928 -0.868 -0.0560 0.8703 0.4893 27 C(13) Bbb 0.0058 0.773 0.276 0.258 0.5602 -0.3783 0.7369 Bcc 0.0136 1.828 0.652 0.610 0.8265 0.3154 -0.4664 Baa -0.0256 -13.683 -4.882 -4.564 0.8125 0.5291 0.2448 28 H(1) Bbb 0.0042 2.227 0.795 0.743 -0.2644 0.7086 -0.6541 Bcc 0.0215 11.456 4.088 3.821 -0.5196 0.4668 0.7157 Baa -0.0187 -9.955 -3.552 -3.320 0.4751 0.3627 0.8017 29 H(1) Bbb 0.0069 3.664 1.307 1.222 0.7651 -0.6203 -0.1728 Bcc 0.0118 6.291 2.245 2.098 0.4346 0.6954 -0.5723 Baa -0.0191 -2.569 -0.917 -0.857 -0.2633 0.0055 0.9647 30 C(13) Bbb 0.0082 1.103 0.393 0.368 0.8662 -0.4388 0.2389 Bcc 0.0109 1.467 0.523 0.489 0.4247 0.8985 0.1108 Baa -0.0248 -13.228 -4.720 -4.412 0.1824 -0.3302 0.9261 31 H(1) Bbb 0.0116 6.190 2.209 2.065 -0.0383 0.9388 0.3423 Bcc 0.0132 7.038 2.511 2.348 0.9825 0.0979 -0.1585 Baa -0.0076 -4.035 -1.440 -1.346 -0.0706 -0.1755 0.9819 32 H(1) Bbb 0.0035 1.845 0.658 0.615 0.9080 -0.4188 -0.0096 Bcc 0.0041 2.190 0.782 0.731 0.4129 0.8910 0.1889 Baa -0.0435 -5.835 -2.082 -1.946 0.8914 -0.4482 -0.0668 33 C(13) Bbb 0.0144 1.932 0.689 0.644 0.3492 0.7734 -0.5291 Bcc 0.0291 3.903 1.393 1.302 0.2888 0.4483 0.8459 Baa -0.0406 -21.671 -7.733 -7.229 0.7063 -0.0644 -0.7049 34 H(1) Bbb 0.0122 6.487 2.315 2.164 -0.2553 0.9056 -0.3386 Bcc 0.0285 15.184 5.418 5.065 0.6602 0.4191 0.6233 Baa -0.0091 -4.840 -1.727 -1.615 0.1476 0.8039 -0.5761 35 H(1) Bbb 0.0017 0.914 0.326 0.305 0.9515 -0.2745 -0.1392 Bcc 0.0074 3.926 1.401 1.310 0.2700 0.5276 0.8054 Baa -0.0623 -8.355 -2.981 -2.787 0.5827 -0.2889 0.7596 36 C(13) Bbb 0.0299 4.013 1.432 1.339 0.5906 0.7926 -0.1516 Bcc 0.0324 4.342 1.549 1.448 -0.5582 0.5369 0.6325 Baa -0.0169 -9.041 -3.226 -3.016 0.6985 -0.5650 0.4392 37 H(1) Bbb 0.0041 2.188 0.781 0.730 0.7143 0.5134 -0.4755 Bcc 0.0128 6.853 2.445 2.286 0.0432 0.6459 0.7622 Baa -0.0187 -9.976 -3.560 -3.328 0.3397 -0.0043 0.9405 38 H(1) Bbb 0.0083 4.410 1.574 1.471 0.3171 0.9420 -0.1102 Bcc 0.0104 5.566 1.986 1.857 0.8855 -0.3357 -0.3214 Baa -0.0648 -34.560 -12.332 -11.528 0.2000 0.7005 -0.6851 39 H(1) Bbb 0.0313 16.682 5.953 5.565 -0.0279 0.7030 0.7106 Bcc 0.0335 17.878 6.379 5.963 0.9794 -0.1230 0.1602 Baa -0.0028 -0.115 -0.041 -0.038 0.9885 0.0013 -0.1513 40 S(33) Bbb 0.0012 0.047 0.017 0.016 0.0012 0.9999 0.0161 Bcc 0.0017 0.068 0.024 0.023 0.1513 -0.0161 0.9884 --------------------------------------------------------------------------------- Running external command "gaunbo7 R" input file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EIn" output file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EOu" message file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EMs" fchk file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EFC" mat. el file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EUF" Coordinates do not match /B/: Transferring coordinates from /Mol/ to /B/. Writing WrtUnf unformatted file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 562 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 562 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 562 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 884 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 884 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 884 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 1686 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 40 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 80 to matrix element file. Write BOND TYPES from file 0 offset 0 length 80 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 40 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 40 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 40 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 40 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 40 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 160 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 40 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 40 to matrix element file. Write INTEGER FRAGMENT from file 0 offset 0 length 40 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 40 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 40 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 40 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 40 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 40 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 40 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 120 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 120 to matrix element file. Write ELECTRONS PER FRAGMENT from file 0 offset 0 length 8 to matrix element file. Write BASIS FUNCTIONS PER FRAGMENT from file 0 offset 0 length 96 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 1624503 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 1624503 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 1624503 length 1624503 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 1624503 to matrix element file. Array ORTHOGONAL BASIS on file 10685 does not exist. Write DIPOLE INTEGRALS from file 10518 offset 0 length 4873509 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 1802 to matrix element file. Write BETA ORBITAL ENERGIES from file 0 offset 0 length 1802 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 3247204 to matrix element file. Write BETA MO COEFFICIENTS from file 10526 offset 0 length 3247204 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 1624503 to matrix element file. Write BETA DENSITY MATRIX from file 0 offset 0 length 1624503 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 1624503 to matrix element file. Write BETA FOCK MATRIX from file 10538 offset 0 length 1624503 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 1624503 to matrix element file. Write FRAGMENT DENSITY MATRICES from file 10774 offset 0 length 6498012 to matrix element file. Write FRAGMENT OPERATOR MATRICES from file 10823 offset 0 length 45486116 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 1624503 to matrix element file. Write BETA SCF DENSITY MATRIX from file 0 offset 0 length 1624503 to matrix element file. Write INTEGER PARAMETERS from file 0 offset 0 length 4 to matrix element file. No 2e integrals to process. Perform NBO analysis...executing G16NBO... Natural Energy Decomposition Analysis (Summary): Component Energy(wfn) Energy(wfn) (kcal/mol) ------------------------------------------------------------------------------ C9H21N3OS5Mo -2654.0749261(scf) -2653.0218896(loc) CT = -660.790 ES = -325.610 POL = 9.084 XC = -154.131 1. C9H21N3OMo -662.4790974(def) -662.8779313(rel) DEF(SE) = 250.272(*******) 2. S5 -1989.7927525(def) -1990.9146310(rel) DEF(SE) = 703.989(101.889) --------- E = -177.186 Electrical (ES+POL+SE) : -330.075 Charge Transfer (CT) : -660.790 Core (XC+DEF-SE) : 813.679 ------------ Total Interaction (E) : -177.186 Dipole moments: 1. C9H21N3OMo Dipole (def): 2.2999(x), -0.3137(y), 8.0945(z); 8.4207(tot) Debye Dipole (rel): 7.2682(x), -0.0577(y), 4.7057(z); 8.6588(tot) Debye Dipole (ind): -4.9684(x), -0.2560(y), 3.3887(z); 6.0194(tot) Debye 2. S5 Dipole (def): -6.3496(x), 0.0870(y), 0.8992(z); 6.4135(tot) Debye Dipole (rel): -1.1465(x), 0.0278(y), 0.0249(z); 1.1471(tot) Debye Dipole (ind): -5.2031(x), 0.0592(y), 0.8743(z); 5.2764(tot) Debye Opening RunExU unformatted file "/rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EUF" Read unf file /rds/general/user/rzepa/ephemeral/1878760.pbs-7/Gau-3174696.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title MUJJOT NAtoms= 40 NBasis= 1802 NBsUse= 1802 ICharg= 0 Multip= 1 NE= 198 Len12L=8 Len4L=8 IOpCl= 1 ICGU=112 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 Recovered energy= -1990.91463099 dipole= 387.445205563331 0.555743586020 36.238787017637 Unable to Open any file for archive entry. 1\1\GINC-CX3-15-18\SP\UMN15L\def2QZVPP\C9H21Mo1N3O1S5\RZEPA\10-Mar-202 6\0\\# NEDA=2 pop=(savenbos,nbo7read) def2qzvpp mn15l\\MUJJOT\\0,1\Mo, 0,-0.231993,-0.010506,-0.561669\S,0,1.145818,1.841907,-0.160741\S,0,1. 153418,-1.843935,-0.087946\S,0,3.155028,1.597574,0.376863\S,0,3.182472 ,-1.598075,0.382785\N,0,-2.049535,1.443326,-0.381115\N,0,-2.073569,-1. 44086,-0.377959\O,0,-0.39296,-0.058274,-2.238491\N,0,-0.952771,0.01620 4,1.794734\C,0,-2.034681,2.100406,0.955791\H,0,-1.14007,2.741925,0.991 457\H,0,-2.929713,2.743348,1.071994\C,0,-1.989667,1.057029,2.071761\H, 0,-2.968208,0.570649,2.195538\H,0,-1.775745,1.55713,3.031632\C,0,-1.82 2828,-2.726639,-1.080603\H,0,-1.123925,-3.33141,-0.485727\H,0,-1.37831 5,-2.517045,-2.06433\H,0,-2.773131,-3.280161,-1.203879\C,0,0.213637,0. 242871,2.690192\H,0,0.532545,1.290895,2.604258\H,0,1.048523,-0.407062, 2.386096\H,0,-0.071807,0.026764,3.737819\C,0,-3.11959,-0.699291,-1.144 957\H,0,-2.768836,-0.643885,-2.187672\H,0,-4.073464,-1.263181,-1.12592 5\C,0,-3.343097,0.69904,-0.581567\H,0,-3.88449,0.657096,0.373407\H,0,- 3.988473,1.265412,-1.273135\C,0,-1.489656,-1.344745,2.056696\H,0,-0.63 8222,-2.041569,2.010101\H,0,-1.928994,-1.399731,3.073404\C,0,-2.543462 ,-1.72542,1.019183\H,0,-3.485386,-1.18666,1.197131\H,0,-2.780609,-2.79 755,1.115407\C,0,-1.947065,2.49077,-1.432256\H,0,-2.786545,3.204713,-1 .334146\H,0,-1.985893,2.004159,-2.417539\H,0,-0.992348,3.024663,-1.328 109\S,0,3.786393,0.002162,-0.726262\\Version=ES64L-G16RevC.01\State=1- A\HF=-1990.914631\S2=2.014541\S2-1=0.\S2A=2.128773\RMSD=2.378e-09\Dipo le=-387.4452056,-0.5557436,36.238787\Quadrupole=444.2377469,-252.41560 89,-191.822138,2.816207,49.2381841,8.9139359\PG=C01 [X(C9H21Mo1N3O1S5) ]\\@ The archive entry for this job was punched. WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Writing WrtUnf raw file "Rawbinaryarray.baf" Gaussian matrix elements Version 2 NLab=11 Len12L=4 Len4L=4 Write SHELL TO ATOM MAP from file 0 offset 0 length 562 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 562 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 562 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 884 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 884 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 884 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 1686 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 40 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 80 to matrix element file. Write BOND TYPES from file 0 offset 0 length 80 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 40 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 40 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 40 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 40 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 40 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 160 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 40 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 40 to matrix element file. Write INTEGER FRAGMENT from file 0 offset 0 length 40 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 40 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 40 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 40 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 40 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 40 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 40 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 120 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 120 to matrix element file. Write ELECTRONS PER FRAGMENT from file 0 offset 0 length 8 to matrix element file. Write BASIS FUNCTIONS PER FRAGMENT from file 0 offset 0 length 96 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 1624503 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 1624503 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 1624503 length 1624503 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 1624503 to matrix element file. Array ORTHOGONAL BASIS on file 10685 does not exist. Write DIPOLE INTEGRALS from file 10518 offset 0 length 4873509 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 1802 to matrix element file. Write BETA ORBITAL ENERGIES from file 0 offset 0 length 1802 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 3247204 to matrix element file. Write BETA MO COEFFICIENTS from file 10526 offset 0 length 3247204 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 1624503 to matrix element file. Write BETA DENSITY MATRIX from file 0 offset 0 length 1624503 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 1624503 to matrix element file. Write BETA FOCK MATRIX from file 10538 offset 0 length 1624503 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 1624503 to matrix element file. Write FRAGMENT DENSITY MATRICES from file 10774 offset 0 length 6498012 to matrix element file. Write FRAGMENT OPERATOR MATRICES from file 10823 offset 0 length 45486116 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 1624503 to matrix element file. Write BETA SCF DENSITY MATRIX from file 0 offset 0 length 1624503 to matrix element file. No 2e integrals to process. Job cpu time: 40 days 9 hours 3 minutes 32.5 seconds. Elapsed time: 0 days 7 hours 53 minutes 36.6 seconds. File lengths (MBytes): RWF= 4152 Int= 0 D2E= 0 Chk= 744 Scr= 16 Normal termination of Gaussian 16 at Tue Mar 10 18:08:03 2026.