AMS 2021.106 r99350 2021-12-03 2024-03-21T16:59:45.000 SINGLE POINT DFT PBE0 == Not Default == TZP TZP TZP TZP TZP TZP 5818.457610 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Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 37.50000 2.76000 1 3 8366.10429641 24193.39782310 Acetonitrile Phosphorus TZP Tungsten TZP Oxygen TZP Nitrogen TZP Carbon TZP Hydrogen TZP DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task SinglePoint System Atoms P -0.47407663705497 0.07111773785743999 -2.16322774759764 adf.R=1.850 W -0.73867125383304 2.92215779603989 -4.32298399199904 adf.R=1.992 W -0.04573925519306 -2.62221512529925 0.19493029564951 adf.R=1.992 W 1.8677625734362 -1.45638517309472 -4.4128525940181 adf.R=1.992 W 2.73529153688249 -0.8456320485976 -0.79509513383144 adf.R=1.992 W -0.9153534609722001 -3.26373206672212 -3.42366324164394 adf.R=1.992 W -3.76494272530225 0.98266214347752 -3.25670463282154 adf.R=1.992 W -3.42912438079754 -1.67716199973789 -1.10108108277987 adf.R=1.992 W -1.26249939594572 -0.59159698573074 -5.59864470691149 adf.R=1.992 W 2.37385046850336 2.05572578283207 -3.14398488638705 adf.R=1.992 O 0.08105213882869999 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8.896631791483671 2.47951400217757 adf.R=1.350 H -7.57628561955153 9.538999856544519 -1.17758009667357 adf.R=1.350 H -7.77459572830734 10.48218442796828 0.2987255439862 adf.R=1.350 H -6.28444127643406 6.56776451257828 0.20885223054229 adf.R=1.350 H -6.16076365181624 7.75186312974585 -1.09921568187773 adf.R=1.350 H -5.46588634150844 9.46436979363223 -0.06768664365368 adf.R=1.350 H -5.15994880915032 8.29027554141263 1.22265345790294 adf.R=1.350 H -9.838264187062091 8.302948860369311 -0.19308625824504 adf.R=1.350 H -9.845885212687881 9.70605829478864 -1.23043403662672 adf.R=1.350 H -8.56496849745073 7.34756966869418 -1.72195210041952 adf.R=1.350 H -7.42554081327689 6.03855684541619 -1.92472120207979 adf.R=1.350 H -5.04076040232149 10.95670293054602 1.56107135236359 adf.R=1.350 H -6.74268661350071 10.82571869226794 1.90761886407875 adf.R=1.350 H -10.04239915332593 11.22938049141909 0.72066805337253 adf.R=1.350 H -10.02141052588672 9.867165163868821 1.83620202296482 adf.R=1.350 H -9.50578666306928 6.13472466961426 0.33229138764682 adf.R=1.350 C -3.27259500310828 -3.62981581122635 11.93764820496345 adf.R=1.700 C -4.20077383202198 -3.64662428395298 13.16955688875811 adf.R=1.700 C -4.8242522251912 -2.2877830996338 13.5074924611989 adf.R=1.700 C -2.93260643544813 -5.88783875397852 9.24668289659699 adf.R=1.700 C -1.88593599426428 -6.99518665987428 9.008936957777101 adf.R=1.700 C -0.8336459353901799 -7.1259373325872 10.11599428889573 adf.R=1.700 C -3.14236108887088 -0.72777166962699 9.37860232311429 adf.R=1.700 C -2.2392889697204 0.39668141650971 9.915417206295521 adf.R=1.700 C -2.86596609568815 1.78282264287153 9.7411276021425 adf.R=1.700 C -3.76027866113694 -3.10303223416825 6.78401108113647 adf.R=1.700 C -3.49737644043351 -4.40051592692851 6.00157026651002 adf.R=1.700 C -3.29548946356191 -4.13230415800413 4.50708381089218 adf.R=1.700 H -2.46894896199138 -3.42852031333471 4.3358158544945 adf.R=1.350 H -4.20101169825307 -3.69596504713157 4.06162851019438 adf.R=1.350 H -3.06821207526519 -5.06187555238912 3.96779646349758 adf.R=1.350 H -4.35253038830965 -5.0810564096538 6.1408802042601 adf.R=1.350 H -2.61432416021012 -4.9258820916752 6.3943518240061 adf.R=1.350 H -2.87745487566307 -2.44695399743698 6.74257567667157 adf.R=1.350 H -4.54945799618014 -2.54766176312046 6.25298207716684 adf.R=1.350 H -4.91852168147294 -2.39721710833155 8.47807212223714 adf.R=1.350 H -4.90499285282638 -4.15137303610367 8.310916041689349 adf.R=1.350 H -1.55083690358655 -4.37742131883957 9.987067889368779 adf.R=1.350 H -1.79034577333598 -4.33964805734317 8.238333472508319 adf.R=1.350 H -1.71273957004207 -2.13366221496225 8.54064312448252 adf.R=1.350 H -1.78637752681808 -2.15308406956313 10.29949875617071 adf.R=1.350 H -4.74062748428059 -4.31111892083968 10.49638681373538 adf.R=1.350 H -4.70196654457632 -2.55999665349156 10.69231230569753 adf.R=1.350 H -3.71551983777608 -5.97705401215861 8.48090445372266 adf.R=1.350 H -3.41323881409345 -6.06077944993306 10.2210822893856 adf.R=1.350 H -4.04445282949026 -0.76758414581406 10.00592043598314 adf.R=1.350 H -3.47760400241883 -0.48731313613659 8.3591619213089 adf.R=1.350 H -2.53976192249229 -2.8200620916285 12.06481404096016 adf.R=1.350 H -2.7083456514995 -4.5720491475931 11.90825919945234 adf.R=1.350 H -1.39131447922288 -6.82935261720139 8.03900281834861 adf.R=1.350 H -2.4314734337415 -7.94469233865558 8.915922916040669 adf.R=1.350 H -1.26035987852744 0.36502699353444 9.410214587175229 adf.R=1.350 C 0.58530807856242 -11.28299319420566 -1.6088774245304 adf.R=1.700 C 1.68866968544021 -12.30463329532833 -1.26680722840953 adf.R=1.700 C 1.22037166715908 -13.4892970470096 -0.41431717808777 adf.R=1.700 C -1.71831294693271 -8.933885527825421 -1.53512161005832 adf.R=1.700 C -2.68346671885434 -8.32349092527396 -0.4970673748417 adf.R=1.700 C -2.83858081642885 -9.13915186697697 0.79191229862148 adf.R=1.700 C -2.0560214543247 -12.99442299075895 -4.82719317932055 adf.R=1.700 C -1.50281723563357 -12.61169106339196 -6.20765303904541 adf.R=1.700 C -1.37762636495474 -13.83530562589556 -7.12166127895924 adf.R=1.700 C -1.70465833069371 -9.126422213118589 -4.983285761845 adf.R=1.700 C -0.85536654733579 -8.22653059646931 -5.89700759166416 adf.R=1.700 C -1.71214428822704 -7.26644472468929 -6.72759345963492 adf.R=1.700 H -2.25625976676032 -6.56612603205984 -6.07871133515502 adf.R=1.350 H -2.44698454171102 -7.81235585138043 -7.3363523080288 adf.R=1.350 H -1.08630001771755 -6.67299818125364 -7.40719535144716 adf.R=1.350 H -0.14590273188434 -7.64924923625355 -5.28523446087986 adf.R=1.350 H -0.25040276793659 -8.86056416627309 -6.56442844832028 adf.R=1.350 H -2.32978398378898 -8.49586569244509 -4.3334773633379 adf.R=1.350 H -2.38897734730026 -9.717217378586509 -5.60765667520508 adf.R=1.350 H -0.19024219522454 -10.66926270193592 -4.806097276262 adf.R=1.350 H -0.11153275929845 -9.42949157069509 -3.55197152658379 adf.R=1.350 H -3.21714414096295 -11.2052736953885 -4.40037892962327 adf.R=1.350 H -3.0817473844152 -12.34426031779468 -3.05494366704077 adf.R=1.350 H 0.05448397152545 -12.39060776788691 -3.3762365315327 adf.R=1.350 H -1.04348634600836 -12.66474618489581 -2.00832579200717 adf.R=1.350 H -2.51428628776734 -10.9569020311615 -1.33955952235605 adf.R=1.350 H -3.26502761869559 -9.97611963201005 -2.60467769372573 adf.R=1.350 H -2.97282119661545 -13.58709287917737 -4.98620203062617 adf.R=1.350 H -1.36626763274982 -13.68041251563184 -4.3151029816262 adf.R=1.350 H 0.11909122272467 -10.94225077958568 -0.67432279556936 adf.R=1.350 H 1.05620747925321 -10.41074616732859 -2.08211794648716 adf.R=1.350 H -1.55514498902287 -8.19383471983063 -2.32948013978935 adf.R=1.350 H -0.74666119839311 -9.11256285017312 -1.05941078314489 adf.R=1.350 H -0.51336881677605 -12.13920614507052 -6.11860411471866 adf.R=1.350 H -2.16711866300764 -11.86948387900337 -6.67697295895279 adf.R=1.350 H 2.48029791169776 -11.76345758151396 -0.72801681271945 adf.R=1.350 C -2.92913053195506 3.27687805525607 -9.36251897089706 adf.R=1.700 C -3.16238057723932 4.79358001010635 -9.440388116914569 adf.R=1.700 C -4.62021223770388 5.12031732092647 -9.783695412263249 adf.R=1.700 C 0.65585610742397 2.19794882843559 -11.82011414417197 adf.R=1.700 C 0.20220749544424 1.97472100226925 -13.27788496410718 adf.R=1.700 C -0.75747291110332 0.79591996573156 -13.48230906015194 adf.R=1.700 C 1.22004963966596 4.98446125236759 -10.10468988654801 adf.R=1.700 C 1.52549296272383 6.43311850942686 -9.66987690015233 adf.R=1.700 C 0.38089010020711 7.42708466022667 -9.896389780689811 adf.R=1.700 C 2.15852651246061 1.98771867913915 -8.940241887859131 adf.R=1.700 C 2.88127227334288 2.78062100120497 -7.84085558581191 adf.R=1.700 C 4.40386790902441 2.69797035597762 -7.98619533305403 adf.R=1.700 H 4.75527513739116 1.66074694521648 -7.88338945401475 adf.R=1.350 H 4.90792326095301 3.30101720006703 -7.21884838157513 adf.R=1.350 H 4.73174174399277 3.06541629457207 -8.97086362662936 adf.R=1.350 H 2.57945846277658 2.38510681171973 -6.85913936560914 adf.R=1.350 H 2.57555930612477 3.83745145054628 -7.84947302697496 adf.R=1.350 H 2.45423697771321 2.34750076754128 -9.93310429036255 adf.R=1.350 H 2.51991368254517 0.94749752977414 -8.896812918220199 adf.R=1.350 H 0.27872107633973 0.91941510097969 -9.202349284683461 adf.R=1.350 H 0.3646243455493 1.90263345211571 -7.73635575234192 adf.R=1.350 H -1.48499950581025 3.16288334098228 -7.73126852800387 adf.R=1.350 H -1.74836654852222 1.64616301397657 -8.618485624328811 adf.R=1.350 H -1.01898755162584 3.50148120691631 -11.36185569182655 adf.R=1.350 H -1.26187599841749 1.79751327307323 -10.94235208635458 adf.R=1.350 H 0.48801773742154 4.36448435172985 -8.14897385399636 adf.R=1.350 H -0.75146342729511 4.95854907254885 -9.25158081860603 adf.R=1.350 H -3.10654457908667 2.82001038234435 -10.34692676207233 adf.R=1.350 H -3.71273847995146 2.85155254778582 -8.712486675741919 adf.R=1.350 H 1.09986096900833 1.26572004755074 -11.44274611321785 adf.R=1.350 H 1.44161879550423 2.96218104806508 -11.81476224561305 adf.R=1.350 H 0.87088109949013 4.99815816588413 -11.14785317064237 adf.R=1.350 H 2.15218988869247 4.40871531965887 -10.07895410561839 adf.R=1.350 H -2.51512800081087 5.25010791501244 -10.20536723214486 adf.R=1.350 H -2.89891351288215 5.25920363598988 -8.477161317417581 adf.R=1.350 H 1.10968030932592 1.80790247241613 -13.87705661575846 adf.R=1.350 H -0.25297912370956 2.90137772911936 -13.66365818193839 adf.R=1.350 H 2.40664923788639 6.76478501309847 -10.23780105207081 adf.R=1.350 H 1.82444306949004 6.44182090300044 -8.60913121449941 adf.R=1.350 H -4.77633403823605 6.20554411146097 -9.85019661555895 adf.R=1.350 H -5.30258384947167 4.72549519106477 -9.01671386995033 adf.R=1.350 H -4.90781288569593 4.67867279626387 -10.74914622019977 adf.R=1.350 H -0.32998285893935 -0.13532725254307 -13.0811878652422 adf.R=1.350 H -0.95331256569373 0.6402560990697 -14.55214353247444 adf.R=1.350 H -1.73041625000508 0.95648809203067 -12.99667977752392 adf.R=1.350 H 0.7029897958365799 8.44791720599952 -9.64756370789787 adf.R=1.350 H -0.49759047762061 7.20615610080499 -9.272977146024511 adf.R=1.350 H 0.05921609319771 7.42455391558345 -10.94883676774742 adf.R=1.350 End BondOrders 1 11 2.0 1 12 2.0 1 13 2.0 1 14 2.0 2 11 1.0 2 20 1.0 2 22 1.0 2 28 1.0 2 34 1.0 2 36 1.0 3 19 1.0 3 21 1.0 3 29 1.0 3 35 1.0 3 37 1.0 4 18 1.0 4 23 1.0 4 30 1.0 4 33 1.0 4 38 1.0 5 17 1.0 5 23 1.0 5 26 1.0 5 35 1.0 5 39 1.0 6 16 1.0 6 21 1.0 6 27 1.0 6 33 1.0 6 40 1.0 7 12 1.0 7 15 1.0 7 22 1.0 7 25 1.0 7 32 1.0 7 41 1.0 8 12 1.0 8 16 1.0 8 19 1.0 8 25 1.0 8 31 1.0 8 42 1.0 9 14 1.0 9 15 1.0 9 20 1.0 9 27 1.0 9 30 1.0 9 43 1.0 10 17 1.0 10 18 1.0 10 24 1.0 10 28 1.0 10 44 1.0 45 55 2.0 45 56 2.0 45 57 2.0 45 58 2.0 46 34 1.0 46 55 1.0 46 64 1.0 46 66 1.0 46 70 1.0 46 74 1.0 47 29 1.0 47 63 1.0 47 65 1.0 47 73 1.0 47 75 1.0 48 62 1.0 48 67 1.0 48 71 1.0 48 72 1.0 48 76 1.0 49 26 1.0 49 57 1.0 49 61 1.0 49 67 1.0 49 73 1.0 49 77 1.0 50 58 1.0 50 60 1.0 50 65 1.0 50 69 1.0 50 72 1.0 50 78 1.0 51 32 1.0 51 56 1.0 51 59 1.0 51 66 1.0 51 68 1.0 51 79 1.0 52 31 1.0 52 60 1.0 52 63 1.0 52 68 1.0 52 80 1.0 53 59 1.0 53 64 1.0 53 69 1.0 53 71 1.0 53 81 1.0 54 24 1.0 54 55 1.0 54 61 1.0 54 62 1.0 54 70 1.0 54 82 1.0 83 84 1.0 83 85 1.0 83 86 1.0 83 87 1.0 84 353 1.0 84 374 1.0 84 375 1.0 85 362 1.0 85 372 1.0 85 373 1.0 86 356 1.0 86 376 1.0 86 377 1.0 87 359 1.0 87 378 1.0 87 379 1.0 88 318 1.0 89 321 1.0 90 321 1.0 91 325 1.0 92 325 1.0 93 325 1.0 94 319 1.0 95 319 1.0 96 319 1.0 97 322 1.0 98 322 1.0 99 322 1.0 100 101 1.0 100 173 1.0 100 185 1.0 100 186 1.0 101 105 1.0 101 106 1.0 101 107 1.0 102 169 1.0 102 215 1.0 102 230 1.0 102 231 1.0 103 169 1.0 103 209 1.0 103 232 1.0 103 233 1.0 104 169 1.0 104 218 1.0 104 228 1.0 104 229 1.0 105 179 1.0 105 189 1.0 105 190 1.0 106 182 1.0 106 191 1.0 106 192 1.0 107 176 1.0 107 193 1.0 107 194 1.0 108 183 1.0 109 177 1.0 110 177 1.0 111 181 1.0 112 181 1.0 113 181 1.0 114 184 1.0 115 184 1.0 116 184 1.0 117 118 1.0 117 245 1.0 117 266 1.0 117 267 1.0 118 122 1.0 118 123 1.0 118 124 1.0 119 210 1.0 120 213 1.0 121 213 1.0 122 254 1.0 122 264 1.0 122 265 1.0 123 251 1.0 123 268 1.0 123 269 1.0 124 248 1.0 124 270 1.0 124 271 1.0 125 217 1.0 126 217 1.0 127 217 1.0 128 211 1.0 129 211 1.0 130 211 1.0 131 214 1.0 132 214 1.0 133 214 1.0 134 135 1.0 134 323 1.0 134 338 1.0 134 339 1.0 135 139 1.0 135 140 1.0 135 141 1.0 136 288 1.0 137 282 1.0 138 282 1.0 139 317 1.0 139 340 1.0 139 341 1.0 140 326 1.0 140 336 1.0 140 337 1.0 141 320 1.0 141 342 1.0 141 343 1.0 142 286 1.0 143 286 1.0 144 286 1.0 145 289 1.0 146 289 1.0 147 289 1.0 148 283 1.0 149 283 1.0 150 283 1.0 151 152 1.0 151 284 1.0 151 302 1.0 151 303 1.0 152 156 1.0 152 157 1.0 152 158 1.0 153 252 1.0 154 249 1.0 155 249 1.0 156 290 1.0 156 300 1.0 156 301 1.0 157 287 1.0 157 304 1.0 157 305 1.0 158 281 1.0 158 306 1.0 158 307 1.0 159 247 1.0 160 247 1.0 161 247 1.0 162 253 1.0 163 253 1.0 164 253 1.0 165 250 1.0 166 250 1.0 167 250 1.0 168 169 1.0 168 212 1.0 168 234 1.0 168 235 1.0 170 178 1.0 171 178 1.0 172 178 1.0 173 174 1.0 173 187 1.0 173 188 1.0 174 175 1.0 174 195 1.0 174 196 1.0 175 203 1.0 175 204 1.0 175 205 1.0 176 177 1.0 176 201 1.0 176 202 1.0 177 178 1.0 179 180 1.0 179 197 1.0 179 198 1.0 180 181 1.0 180 206 1.0 180 207 1.0 182 183 1.0 182 199 1.0 182 200 1.0 183 184 1.0 183 208 1.0 209 210 1.0 209 238 1.0 209 239 1.0 210 211 1.0 210 244 1.0 212 213 1.0 212 240 1.0 212 241 1.0 213 214 1.0 215 216 1.0 215 236 1.0 215 237 1.0 216 217 1.0 216 242 1.0 216 243 1.0 218 219 1.0 218 226 1.0 218 227 1.0 219 220 1.0 219 224 1.0 219 225 1.0 220 221 1.0 220 222 1.0 220 223 1.0 245 246 1.0 245 272 1.0 245 273 1.0 246 247 1.0 246 278 1.0 246 279 1.0 248 249 1.0 248 276 1.0 248 277 1.0 249 250 1.0 251 252 1.0 251 274 1.0 251 275 1.0 252 253 1.0 252 280 1.0 254 255 1.0 254 262 1.0 254 263 1.0 255 256 1.0 255 260 1.0 255 261 1.0 256 257 1.0 256 258 1.0 256 259 1.0 281 282 1.0 281 312 1.0 281 313 1.0 282 283 1.0 284 285 1.0 284 308 1.0 284 309 1.0 285 286 1.0 285 314 1.0 285 315 1.0 287 288 1.0 287 310 1.0 287 311 1.0 288 289 1.0 288 316 1.0 290 291 1.0 290 298 1.0 290 299 1.0 291 292 1.0 291 296 1.0 291 297 1.0 292 293 1.0 292 294 1.0 292 295 1.0 317 318 1.0 317 346 1.0 317 347 1.0 318 319 1.0 318 352 1.0 320 321 1.0 320 348 1.0 320 349 1.0 321 322 1.0 323 324 1.0 323 344 1.0 323 345 1.0 324 325 1.0 324 350 1.0 324 351 1.0 326 327 1.0 326 334 1.0 326 335 1.0 327 328 1.0 327 332 1.0 327 333 1.0 328 329 1.0 328 330 1.0 328 331 1.0 353 354 1.0 353 380 1.0 353 381 1.0 354 355 1.0 354 386 1.0 354 387 1.0 355 392 1.0 355 393 1.0 355 394 1.0 356 357 1.0 356 382 1.0 356 383 1.0 357 358 1.0 357 388 1.0 357 389 1.0 358 395 1.0 358 396 1.0 358 397 1.0 359 360 1.0 359 384 1.0 359 385 1.0 360 361 1.0 360 390 1.0 360 391 1.0 361 398 1.0 361 399 1.0 361 400 1.0 362 363 1.0 362 370 1.0 362 371 1.0 363 364 1.0 363 368 1.0 363 369 1.0 364 365 1.0 364 366 1.0 364 367 1.0 End End Engine ADF Basis Type TZP Core None End XC Hybrid PBE0 End Solvation Surf Delley Solv name=Acetonitrile cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End EndEngine NOSYM 0 5818.457610 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C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 2.4133 2.7799 2.7465 2.7078 2.7382 2.6986 2.7536 2.7428 2.7291 2.7529 -0.9952 -0.9977 -0.9930 -1.0968 -1.0490 -1.0426 -1.0564 -1.0338 -1.0432 -1.0490 -1.0430 -1.0567 -1.0389 -1.0583 -1.0637 -1.0565 -1.0449 -1.0581 -1.0585 -1.0331 -1.0542 -1.0614 -1.0425 -1.0668 -1.0667 -0.8059 -0.7828 -0.7991 -0.7708 -0.7677 -0.7916 -0.7898 -0.8107 -0.7878 2.4152 2.7452 2.7487 2.7030 2.7326 2.7049 2.7557 2.7402 2.7210 2.7356 -0.9962 -0.9941 -0.9942 -1.0948 -1.0457 -1.0371 -1.0466 -1.0396 -1.0467 -1.0468 -1.0428 -1.0539 -1.0399 -1.0667 -1.0377 -1.0640 -1.0433 -1.0408 -1.0659 -0.7920 -0.7738 -0.7898 -0.7724 -0.7939 -0.7708 -0.7854 -0.8060 -0.7886 -0.5600 0.4383 0.4742 0.5353 0.5235 -0.1296 -0.1314 -0.1293 -0.1664 -0.1359 -0.1403 -0.1368 -0.1350 -0.1556 -0.1347 -0.1461 -0.1541 0.4784 -0.5395 0.5162 0.4847 0.5363 0.5132 0.5016 0.5098 -0.1240 -0.1298 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O O O O O O O O O O O O O O O -26.333 2.00 824 A 13.72 13.41 9.71 9.68 5.09 4.99 4.69 3.95 3.65 3.22 3.16 2.63 2.09 2.05 1.95 1.80 1.71 1.34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 73 66 32 45 68 61 34 41 44 35 27 42 63 43 70 38 29 72 O O O O O O O O O O O O O O O O O O -26.330 2.00 825 A 11.36 11.11 9.16 8.51 8.46 8.25 6.32 6.30 5.09 4.90 2.56 1.86 1.42 1.41 1.21 1.11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 70 63 61 68 29 38 27 35 36 39 42 40 37 44 71 41 O O O O O O O O O O O O O O O O -26.151 2.00 826 A 6.92 6.87 6.85 6.77 6.55 6.54 4.59 4.31 4.07 4.02 4.01 3.91 3.65 3.54 3.36 3.17 3.03 2.71 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 40 69 43 71 72 37 33 60 59 28 65 30 67 31 64 25 26 62 O O O O O O O O O O O O O O O O O O -26.142 2.00 827 A 12.93 10.37 9.88 7.00 6.06 5.56 5.34 5.07 4.38 4.11 3.82 3.34 2.69 1.96 1.42 1.32 1.26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 41 34 42 26 36 62 25 60 59 48 28 76 67 33 78 44 37 O O O O O O O O O O O O O O O O O -26.139 2.00 828 A 13.09 11.96 6.77 5.92 5.70 5.51 5.49 5.03 3.99 3.68 3.37 3.05 2.98 2.02 1.84 1.65 1.65 1.55 1.53 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 39 44 36 31 64 65 30 53 81 42 34 67 33 78 62 59 28 50 25 O O O O O O O O O O O O O O O O O O O -26.057 2.00 829 A 20.72 6.21 5.73 5.22 4.84 4.50 3.74 3.21 3.07 2.94 2.87 2.75 2.71 2.71 2.59 2.01 1.97 1.72 1.55 1.30 1.27 1.19 1.10 1.03 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 46 43 72 69 54 37 82 26 74 62 28 64 60 32 65 31 30 61 81 35 53 27 66 73 O O O O O O O O O O O O O O O O O O O O O O O O -26.051 2.00 830 A 9.16 8.87 6.87 6.73 6.59 5.48 4.32 4.21 3.88 3.27 3.10 2.71 2.07 2.07 1.69 1.52 1.48 1.44 1.34 1.23 1.23 1.22 1.21 1.15 1.05 1.05 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 40 71 52 46 51 33 67 25 59 29 72 43 60 69 70 65 37 31 79 28 26 53 77 66 62 63 O O O O O O O O O O O O O O O O O O O O O O O O O O -26.040 2.00 831 A 8.99 8.05 7.79 7.31 6.96 6.84 6.21 6.18 5.89 5.42 4.55 4.01 1.81 1.47 1.16 1.13 1.02 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 27 38 32 45 68 63 35 29 66 73 70 61 51 46 37 71 74 O O O O O O O O O O O O O O O O O -26.038 2.00 832 A 39.44 5.88 5.18 4.71 4.08 3.19 2.65 2.61 2.58 2.38 2.01 1.91 1.91 1.58 1.44 1.38 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 S S S S S S S S S D:yz S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00 46 74 54 52 82 30 49 69 37 3 65 47 61 40 53 25 O O O O O O O O O W O O O O O O -26.024 2.00 833 A 26.01 16.88 16.28 11.99 4.13 3.02 1.46 1.27 1.25 1.12 2 2 2 2 2 2 2 2 3 2 S S S S S S S S D:xz S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 51 52 82 74 47 53 46 25 8 54 O O O O O O O O W O -26.021 2.00 834 A 18.83 14.27 14.04 9.86 6.17 4.85 2.67 2.10 2.08 1.87 1.74 1.38 1.28 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 74 51 82 53 46 80 54 64 79 81 77 62 75 O O O O O O O O O O O O O -26.009 2.00 835 A 29.43 27.95 4.85 4.60 4.25 3.83 2.45 1.96 1.57 1.12 1.07 2 2 2 2 2 2 2 2 3 2 2 S S S S S S S S D:xy S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 52 54 47 80 51 48 74 81 9 82 79 O O O O O O O O W O O -26.008 2.00 836 A 41.72 8.37 7.42 3.41 3.28 2.87 2.60 2.40 2.26 1.73 1.69 1.53 1.21 1.19 1.17 1.01 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 S S S S S S S D:z2 S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 53 81 80 48 74 82 51 10 46 43 76 37 31 78 72 69 O O O O O O O W O O O O O O O O -26.004 2.00 837 A 32.07 24.67 6.54 5.84 3.98 2.59 2.13 1.36 1.06 2 2 2 2 2 2 2 3 2 S S S S S S S D:xy S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 82 74 79 81 75 52 77 20 54 O O O O O O O W O -25.996 2.00 838 A 26.26 9.43 8.41 6.91 6.51 4.90 3.68 3.30 2.69 2.17 1.88 1.83 1.30 1.30 1.28 1.19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 80 52 79 54 47 77 74 76 46 75 53 60 81 59 82 72 O O O O O O O O O O O O O O O O -25.995 2.00 839 A 19.54 17.52 12.32 7.70 6.10 5.62 4.42 3.84 2.05 1.19 1.05 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 51 47 54 49 52 77 75 46 48 76 53 O O O O O O O O O O O -25.991 2.00 840 A 19.51 19.21 10.40 6.75 6.50 5.54 3.77 3.62 2.26 1.38 1.20 1.20 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 54 47 49 79 80 81 51 53 52 78 31 37 O O O O O O O O O O O O -25.986 2.00 841 A 43.03 6.33 5.74 5.38 5.08 4.72 1.98 1.82 1.53 1.38 1.37 1.18 1.15 1.05 2 2 2 2 2 2 3 2 2 2 2 2 2 2 S S S S S S D:xy S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00 2.00 81 80 53 74 49 48 19 78 44 65 42 76 82 30 O O O O O O W O O O O O O O -25.982 2.00 842 A 12.18 7.37 6.15 4.47 4.39 4.35 4.19 3.65 3.56 3.55 3.51 3.44 3.40 3.05 2.97 2.73 2.62 2.28 1.69 1.42 1.32 1.27 1.27 1.10 1.07 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 48 76 79 66 70 77 61 27 35 29 32 45 38 63 73 52 68 53 50 82 78 51 75 43 26 O O O O O O O O O O O O O O O O O O O O O O O O O -25.980 2.00 843 A 28.64 16.70 9.02 5.32 5.26 3.09 2.74 1.90 1.78 1.75 1.69 1.50 1.46 1.21 1.10 1.09 1.03 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 S S S S S S S S S D:yz S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00 2.00 75 77 80 48 47 51 65 69 40 13 81 49 82 37 53 52 30 O O O O O O O O O W O O O O O O O -25.980 2.00 844 A 15.58 11.51 5.58 5.02 4.92 4.01 3.90 3.77 3.34 3.33 3.13 3.10 3.10 2.91 2.84 2.51 2.48 2.23 1.56 1.30 1.06 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 48 76 63 78 68 73 77 66 79 61 70 32 29 27 38 35 45 75 50 53 54 O O O O O O O O O O O O O O O O O O O O O -25.971 2.00 845 A 17.43 15.89 8.69 7.76 7.08 5.23 4.74 4.50 4.50 3.81 1.36 1.11 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 79 48 49 80 47 77 75 82 76 74 51 54 O O O O O O O O O O O O -25.966 2.00 846 A 21.50 15.72 14.65 5.97 5.23 4.28 3.42 2.49 2.13 1.78 1.42 1.14 1.12 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 76 79 78 49 77 48 80 47 71 81 59 33 54 O O O O O O O O O O O O O -25.964 2.00 847 A 35.41 13.75 10.14 10.00 2.21 2.17 1.93 1.80 1.74 1.44 1.43 1.19 2 2 2 2 2 2 2 2 2 3 2 2 S S S S S S S S S D:x2-y2 S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 49 47 48 76 60 41 28 34 78 6 52 53 O O O O O O O O O W O O -25.958 2.00 848 A 8.55 6.63 6.61 5.78 5.62 5.44 5.40 4.83 4.74 4.40 4.22 3.55 3.47 3.37 2.98 2.96 2.94 2.87 2.23 1.91 1.57 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 42 34 39 49 25 44 36 41 59 62 31 28 75 64 67 30 26 65 60 33 79 O O O O O O O O O O O O O O O O O O O O O -25.957 2.00 849 A 32.44 29.33 14.08 6.82 1.53 1.25 1.21 1.04 2 2 2 2 3 2 3 2 S S S S D:yz S D:x2-y2 S -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -4.382 -27.198 2.00 2.00 2.00 2.00 0.80 2.00 0.80 2.00 77 75 79 80 13 78 15 57 O O O O W O W O -25.945 2.00 850 A 50.93 17.56 7.30 2.31 1.73 1.71 1.63 1.30 1.19 1.17 2 2 2 3 2 2 2 3 2 2 S S S D:z2 S S S D:xz S S -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 2.00 2.00 2.00 0.80 2.00 2.00 2.00 0.80 2.00 2.00 78 76 81 16 72 75 77 16 58 69 O O O W O O O W O O -25.928 2.00 851 A 34.24 4.20 4.03 3.87 3.41 3.30 3.09 2.59 2.56 2.39 2.14 2.05 2.01 1.85 1.64 1.53 1.53 1.47 1.46 1.46 1.42 1.30 1.19 1.03 1.02 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S D:x2-y2 S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 50 37 43 30 44 36 67 64 28 33 71 60 34 41 62 72 7 69 59 26 40 65 42 25 39 O O O O O O O O O O O O O O O O W O O O O O O O O -25.923 2.00 852 A 44.26 3.08 3.07 2.95 2.84 2.77 2.71 2.69 2.36 2.12 2.01 2.01 1.95 1.48 1.29 1.29 1.05 1.02 2 2 2 2 2 2 2 2 2 2 3 2 2 2 2 2 2 2 S S S S S S S S S S D:x2-y2 S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00 2.00 50 48 41 31 39 26 78 60 36 33 7 65 67 72 40 71 25 59 O O O O O O O O O O W O O O O O O O -25.836 2.00 853 A 8.43 8.19 7.91 7.82 7.76 7.75 7.70 7.60 2.79 2.51 2.44 2.38 2.38 2.33 2.31 2.21 2.15 1.85 1.82 1.63 1.62 1.58 1.46 1.25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 60 41 26 72 28 62 34 43 42 67 59 25 71 33 40 44 36 64 30 37 31 69 65 39 O O O O O O O O O O O O O O O O O O O O O O O O -25.834 2.00 854 A 7.94 7.45 7.44 7.18 6.72 6.51 6.32 6.04 5.63 5.50 5.42 5.16 5.04 4.70 4.41 4.11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 39 36 31 65 67 33 37 69 30 71 64 44 40 59 25 42 O O O O O O O O O O O O O O O O -23.116 2.00 855 A 14.67 14.45 9.80 9.44 7.86 7.85 5.51 2.79 2.65 2.54 2.37 -2.27 2.15 -2.04 1.96 1.71 1.59 1.57 1.50 1.27 1.26 1.15 1.11 1.11 2 2 2 2 2 2 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 2 1 S S S S S S P:y S S S S P:y S P:y S S S S S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 5.519 -15.871 5.519 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 0.00 2.00 0.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 155 152 110 108 156 153 87 333 335 334 332 108 154 110 157 328 326 339 340 338 218 327 149 329 C C C C C C N H H H H C C C C H H H H H H H C H -23.109 2.00 856 A 12.65 9.37 8.85 7.76 5.78 5.13 4.80 3.63 3.44 3.32 2.78 2.62 2.16 2.14 2.11 1.87 -1.56 1.51 1.51 1.47 1.44 1.42 1.37 1.22 1.22 1.18 1.17 1.11 -1.02 2 2 2 2 2 2 2 1 2 2 2 1 1 1 2 1 2 2 1 1 2 1 1 1 2 1 1 1 2 S S S S S S S P:x S S S S S S S S P:x S S S S S S S S S S S P:y -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 5.519 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 5.519 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 0.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 0.00 116 99 119 117 113 97 120 84 93 122 114 254 262 261 118 258 97 98 247 199 123 198 257 245 121 249 259 248 99 C C C C C C C N C C C H H H C H C C H H C H H H C H H H C -23.066 2.00 857 A 15.84 12.94 10.40 10.22 6.13 5.50 3.22 3.07 2.82 2.55 2.50 2.39 2.13 2.07 1.86 1.76 1.73 1.45 1.43 1.26 1.16 1.15 1.11 2 2 2 2 2 2 1 1 2 1 1 1 1 2 1 1 1 2 2 2 1 1 1 S S S S S S S P:y S S S S S S S S S S S S P:z P:y P:x -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -7.353 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -15.871 -7.353 -5.048 -5.048 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 2.00 2.00 1.00 0.67 0.67 161 105 170 162 106 171 353 86 163 352 359 358 346 164 364 347 185 107 172 165 86 161 162 C C C C C C H N C H H H H C H H H C C C N C C -23.064 2.00 858 A 19.37 12.63 11.63 8.78 5.46 4.98 4.49 3.55 3.25 3.05 -2.64 2.42 2.28 2.03 1.95 1.74 -1.66 1.58 1.58 1.40 1.17 1.12 1.08 1.05 1.02 2 2 2 2 2 1 2 1 2 1 2 1 1 1 1 1 2 1 2 2 1 2 1 1 2 S S S S S P:z S S S S P:z S S S S S P:z S S S P:x S P:z S S -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -6.581 -15.871 -6.581 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 -15.871 -15.871 -5.048 -15.871 -5.048 -6.581 -15.871 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 2.00 2.00 0.67 2.00 0.67 1.00 2.00 149 111 150 158 109 87 159 336 151 337 111 331 219 220 330 323 109 322 152 108 149 160 150 320 153 C C C C C N C H C H C H H H H H C H C C C C C H C -23.046 2.00 859 A 16.46 11.80 10.09 9.40 5.05 4.69 3.12 2.91 2.88 2.85 2.80 2.59 2.29 2.28 2.10 1.92 1.86 1.79 1.76 -1.48 1.46 1.35 1.22 1.05 -1.03 2 2 2 2 2 2 2 1 2 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 2 S S S S S S S S S S S P:y S S S P:x S S S P:x S S S S P:y -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -7.353 -15.871 -15.871 -6.581 -7.353 -6.581 -6.581 -6.581 5.519 -6.581 -15.871 -6.581 -6.581 5.519 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 2.00 1.00 1.00 0.00 134 96 135 128 129 112 125 275 136 274 276 88 95 126 288 88 273 272 289 96 277 130 281 208 112 C C C C C C C H C H H N C C H N H H H C H C H H C -23.039 2.00 860 A 15.07 14.01 9.47 8.70 8.50 7.78 2.95 2.94 2.72 2.63 2.44 2.32 2.11 1.81 1.68 1.67 1.67 1.55 1.54 1.53 1.51 -1.24 1.21 -1.18 1.12 -1.00 2 2 2 2 2 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 2 S S S S S S P:z S S S S S S P:y S S S S S S S P:z S P:y S P:z -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -7.353 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 5.519 -6.581 5.519 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 164 167 107 165 104 168 86 356 357 361 166 360 169 86 187 161 354 363 350 355 186 104 351 107 362 107 C C C C C C N H H H C H C N H C H H H H H C H C H C -23.027 2.00 861 A 18.31 12.07 10.83 10.01 5.77 5.16 3.13 2.70 2.55 2.47 2.38 2.11 1.98 1.95 1.93 1.89 1.89 1.64 1.55 -1.41 1.11 1.04 -1.00 2 2 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 S S S S S S S S S P:z S S S P:x S S S S S P:x S P:z P:x -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -6.581 -7.353 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 -15.871 -15.871 5.519 -6.581 -5.048 5.519 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 0.00 1.00 0.67 0.00 131 94 132 125 95 126 285 133 284 88 278 287 290 88 286 291 279 96 127 94 277 132 95 C C C C C C H C H N H H H N H H H C C C H C C -23.017 2.00 862 A 11.34 10.56 6.88 6.79 6.77 6.16 4.41 3.05 2.87 2.60 2.43 2.33 2.25 2.24 2.17 1.85 1.69 1.67 1.59 1.53 1.51 1.46 1.43 1.41 1.37 1.25 1.11 -1.04 1.04 1.02 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S S S S S S S S S S S S S S S S S P:y S P:z S P:x S S S S S P:z S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -15.871 -15.871 -6.581 -7.353 -6.581 -7.353 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 122 113 98 123 114 93 119 99 116 120 97 260 248 117 115 124 259 84 252 84 247 84 256 268 246 253 255 93 257 250 C C C C C C C C C C C H H C C C H N H N H N H H H H H C H H -23.016 2.00 863 A 15.50 9.58 9.37 8.98 6.91 4.64 4.58 2.87 2.61 2.45 2.40 2.37 2.02 1.98 1.89 1.88 1.81 1.69 1.67 -1.56 1.22 1.21 1.17 1.15 1.06 2 2 2 2 2 2 1 2 2 2 1 1 1 1 1 1 1 2 2 2 2 1 2 2 1 S S S S S S P:z S S S S S S S S S S S S P:z S S S S P:z -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 5.519 -15.871 -6.581 -15.871 -15.871 -5.048 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 0.00 2.00 1.00 2.00 2.00 0.67 146 101 147 137 100 138 85 143 148 140 299 298 302 309 297 301 296 141 102 101 139 308 103 144 147 C C C C C C N C C C H H H H H H H C C C C H C C C -22.993 2.00 864 A 17.71 12.75 11.60 7.10 6.38 4.81 3.29 3.04 2.73 2.62 2.57 2.23 2.12 2.09 1.78 1.39 1.30 1.20 1.13 1.03 1.02 2 2 2 2 2 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 S S S S S S S S S S P:y S S S S S S P:x S P:z S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -7.353 -6.581 -7.353 -15.871 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 179 92 180 176 91 177 181 378 384 385 83 390 391 377 173 178 379 83 382 83 89 C C C C C C C H H H N H H H C C H N H N C -22.948 2.00 865 A 14.49 12.20 10.16 8.59 7.41 5.66 3.59 3.21 2.66 2.56 2.39 2.31 2.29 2.08 1.71 1.70 1.69 1.62 1.61 1.42 1.35 -1.28 1.18 -1.16 1.14 -1.08 1.08 2 2 2 2 2 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 2 2 2 2 2 1 S S S S S S S S P:x S S S S S S S P:z S S S S P:x S P:x S P:z S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -7.353 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -7.353 -6.581 -15.871 -6.581 -6.581 5.519 -15.871 5.519 -15.871 5.519 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.00 2.00 0.00 2.00 0.00 1.00 173 176 89 174 177 91 381 182 83 382 175 380 383 178 374 387 83 375 183 388 389 91 179 89 90 91 386 C C C C C C H C N H C H H C H H N H C H H C C C C C H -22.934 2.00 866 A 11.27 8.36 8.19 8.09 5.24 5.23 5.16 3.29 3.26 2.72 2.70 2.65 2.18 2.06 1.84 1.83 1.68 1.63 1.61 1.60 1.54 1.43 1.37 1.32 1.26 1.16 1.10 1.07 -1.00 2 2 2 2 2 2 2 2 2 2 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 S S S S S S S S S S S P:z S P:y S S S S S S S S S S S S S S P:y -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -7.353 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 119 97 120 116 117 122 98 99 93 113 123 84 121 84 249 262 114 250 118 258 251 267 257 266 260 246 199 261 99 C C C C C C C C C C C N C N H H C H C H H H H H H H H H C -22.916 2.00 867 A 15.18 10.19 8.34 7.65 6.83 5.28 4.68 4.06 3.92 3.25 3.19 2.90 2.19 2.15 1.73 1.66 1.63 1.55 1.54 1.50 1.43 1.40 -1.29 -1.27 1.12 1.06 2 2 2 2 2 2 2 2 2 1 1 1 1 2 1 1 1 1 2 1 1 2 2 2 1 1 S S S S S S S S S S P:y S S S P:x S S S S S S S P:y P:y S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -7.353 -6.581 -6.581 -15.871 -7.353 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 5.519 5.519 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 0.00 0.00 1.00 1.00 140 103 143 141 146 144 147 101 102 312 85 313 306 142 85 300 311 310 145 231 298 148 101 103 230 307 C C C C C C C C C H N H H C N H H H C H H C C C H H -22.900 2.00 868 A 13.02 9.63 9.15 4.97 4.57 4.43 4.35 4.15 3.43 3.42 2.93 2.57 2.40 2.36 1.90 1.79 1.76 1.57 1.48 1.44 1.42 1.28 1.27 -1.12 1.10 1.01 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 S S S S S S S S S P:x S S S S S S S S S S S S S P:x S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 -15.871 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 2.00 170 106 171 167 104 107 161 164 165 86 162 168 172 349 105 348 346 347 344 345 351 356 354 105 355 166 C C C C C C C C C N C C C H C H H H H H H H H C H C -22.873 2.00 869 A 14.84 9.80 9.39 5.27 5.01 3.93 3.41 3.34 2.91 2.86 2.82 2.70 2.60 2.44 2.11 1.97 1.82 1.79 1.70 1.54 1.49 1.24 1.22 1.14 1.05 2 2 2 2 2 2 2 1 2 2 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 S S S S S S S S S S S S S S P:z S P:y S S S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -15.871 -15.871 -6.581 -15.871 -15.871 -7.353 -6.581 -7.353 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 128 112 129 125 95 134 94 288 126 131 130 282 135 132 88 283 88 208 289 96 280 279 286 281 207 C C C C C C C H C C C H C C N H N H H C H H H H H -22.865 2.00 870 A 14.83 12.07 8.18 6.50 4.99 4.66 3.80 3.76 3.30 3.24 2.59 2.36 2.14 2.09 2.03 1.86 1.57 1.54 1.51 1.43 1.25 1.19 1.16 2 2 2 2 2 2 2 2 2 1 1 2 1 1 1 1 1 1 2 2 1 2 2 S S S S S S S S S S S S P:y S S P:z S S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -7.353 -6.581 -6.581 -7.353 -6.581 -6.581 -15.871 -15.871 -6.581 -15.871 -15.871 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 2.00 2.00 182 90 183 179 176 180 177 91 92 371 373 184 83 372 370 83 376 384 173 181 368 174 178 C C C C C C C C C H H C N H H N H H C C H C C -22.846 2.00 871 A 15.34 10.89 8.84 8.01 6.82 4.94 3.25 3.21 2.87 2.85 2.48 2.47 2.33 2.17 2.10 2.04 1.99 1.65 -1.55 1.41 1.32 1.29 1.19 1.15 2 2 2 2 2 2 1 2 2 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 S S S S S S S S S S P:x S S S S S S S P:x S S P:y S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -15.871 -15.871 -7.353 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 -15.871 -6.581 -7.353 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 2.00 1.00 1.00 1.00 1.00 137 138 143 102 100 144 309 139 146 101 85 147 314 308 315 311 305 303 100 145 304 85 301 310 C C C C C C H C C C N C H H H H H H C C H N H H -22.840 2.00 872 A 9.81 7.95 7.44 6.64 6.11 5.67 5.62 5.20 4.75 3.92 2.21 1.99 1.74 1.73 1.68 1.64 1.58 1.56 1.47 1.46 1.36 1.34 1.18 1.10 1.07 1.07 2 2 2 2 2 2 2 2 2 1 1 1 2 2 1 2 2 1 2 2 1 1 1 1 1 1 S S S S S S S S S P:x S S S S S S S S S S S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -15.871 -15.871 -6.581 -15.871 -15.871 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 158 109 155 152 156 159 153 110 108 87 323 325 111 154 324 157 160 326 150 149 329 322 340 339 320 328 C C C C C C C C C N H H C C H C C H C C H H H H H H -22.524 2.00 873 A 10.36 10.19 9.24 9.09 4.36 3.92 3.80 3.72 3.60 3.22 3.04 2.29 2.24 2.20 2.00 1.99 1.92 1.87 1.72 1.67 1.24 -1.09 1.02 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 2 2 2 1 S S S S S S S S S S S S S S S S S S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 3.073 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 0.00 1.00 114 123 122 113 117 115 116 124 120 119 84 260 248 256 255 268 197 259 247 118 121 253 261 C C C C C C C C C C N H H H H H H H H C C H H -22.504 2.00 874 A 10.65 9.90 6.99 6.45 6.43 5.96 4.25 4.15 3.35 3.03 2.41 2.33 2.25 2.02 1.89 1.62 1.60 1.40 1.38 1.36 1.28 1.25 1.15 1.12 1.11 1.10 1.07 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 126 125 132 135 131 134 129 127 128 88 133 136 286 206 287 292 130 284 275 290 291 273 272 95 285 274 213 C C C C C C C C C N C C H H H H C H H H H H H C H H H -22.492 2.00 875 A 11.01 10.02 6.93 6.32 6.10 5.47 4.46 4.19 4.12 3.09 2.53 2.29 2.23 2.22 1.93 1.81 1.53 1.41 1.41 1.30 1.25 1.18 1.13 1.10 1.07 1.00 2 2 2 2 2 2 2 2 2 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 168 167 165 164 162 161 171 170 169 86 166 356 363 163 362 357 172 361 186 358 187 364 185 360 347 359 C C C C C C C C C N C H H C H H C H H H H H H H H H -22.477 2.00 876 A 9.69 9.46 6.82 6.80 5.92 5.47 5.44 4.60 3.27 3.04 2.51 2.35 2.34 2.06 2.00 1.86 1.51 1.36 1.30 1.28 1.28 1.26 1.26 1.24 1.20 1.19 1.17 1.10 1.08 1.04 1.03 1.03 1.03 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S P:z S S S S S P:y S P:z S S S S P:y -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 159 158 156 150 155 153 149 152 160 87 151 157 323 320 154 321 322 109 218 109 219 334 220 340 336 110 335 111 338 337 339 333 108 C C C C C C C C C N C C H H C H H C H C H H H H H C H C H H H H C -22.443 2.00 877 A 12.41 11.02 10.20 9.98 4.89 3.73 3.42 3.17 2.88 2.54 2.44 2.42 2.35 2.18 2.12 2.05 2.03 1.79 1.47 1.40 1.25 1.22 1.08 1.02 2 2 2 2 2 2 2 2 2 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 S S S S S S S S S S S S S S S S S S S S S S P:x S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -15.871 -15.871 -5.048 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 2.00 0.67 1.00 174 173 182 183 175 184 177 176 83 381 387 371 180 380 370 386 179 369 368 90 178 89 90 394 C C C C C C C C N H H H C H H H C H H C C C C H -22.432 2.00 878 A 11.78 11.24 9.87 8.97 4.82 4.47 4.16 3.74 2.76 2.74 2.26 2.18 2.07 2.00 1.88 1.87 1.86 1.86 1.71 1.48 1.41 1.05 2 2 2 2 2 2 2 2 2 1 1 1 1 2 1 1 2 1 1 2 2 1 S S S S S S S S S S S S S S S S S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 141 140 144 143 138 142 137 145 85 312 313 231 311 147 230 316 139 232 310 146 103 309 C C C C C C C C N H H H H C H H C H H C C H -21.266 2.00 879 A 12.87 12.01 11.62 4.93 4.73 4.64 3.87 3.82 3.19 2.78 2.70 2.68 2.60 2.55 2.41 2.32 2.30 2.21 2.04 -1.73 1.49 1.32 1.25 -1.22 1.14 1.08 2 2 2 1 1 1 1 2 1 2 2 1 2 1 2 1 1 1 2 2 1 1 1 2 1 1 S S S P:y P:z S S S S S S S S S S S S S S P:z S S P:y P:y P:z S -15.871 -15.871 -15.871 -7.353 -7.353 -6.581 -6.581 -15.871 -6.581 -15.871 -15.871 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 5.519 -6.581 -6.581 -5.048 5.519 -5.048 -6.581 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 2.00 0.00 1.00 1.00 0.67 0.00 0.67 1.00 112 129 130 88 88 283 282 95 216 94 126 217 132 215 133 207 280 208 127 128 279 278 128 128 128 281 C C C N N H H C H C C H C H C H H H C C H H C C C H -21.245 2.00 880 A 7.96 7.45 7.43 7.25 6.75 5.44 5.23 3.91 3.61 3.17 3.01 2.92 2.71 2.46 2.05 1.98 1.78 1.65 1.55 1.50 -1.48 1.44 1.36 1.36 1.35 1.25 1.24 -1.23 1.22 1.20 1.14 1.12 1.06 2 2 2 2 1 2 2 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 S S S S P:z S S P:y S S S S S S S S S S S S P:y S S S S S S P:x P:x P:y S S S -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -7.353 -6.581 -15.871 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 5.519 -5.048 -5.048 -6.581 -6.581 -6.581 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 2.00 0.00 0.67 0.67 1.00 1.00 1.00 97 98 120 121 84 123 124 84 251 93 250 117 249 118 252 200 245 202 114 205 122 201 266 267 197 246 115 119 119 122 204 203 268 C C C C N C C N H C H C H C H H H H C H C H H H H H C C C C H H H -21.204 2.00 881 A 13.35 8.22 6.36 5.61 5.02 4.99 4.11 3.45 3.45 3.26 3.06 3.04 2.95 2.32 2.20 2.11 2.03 1.88 1.64 1.60 1.56 1.38 1.34 1.27 1.20 1.13 1.06 1 2 2 2 2 2 2 1 2 2 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 P:x S S S S S S S S S S S S S S S S S S S S S S S S S S -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 1.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 87 109 159 160 108 110 153 324 154 111 157 325 156 328 327 326 329 150 330 151 319 331 321 318 320 317 339 N C C C C C C H C C C H C H H H H C H C H H H H H H H -21.199 2.00 882 A 10.15 7.82 7.75 7.64 7.62 7.59 7.44 4.38 2.74 2.71 2.50 2.28 2.16 2.05 1.84 1.74 1.70 1.64 1.60 -1.56 1.53 1.53 1.49 1.39 1.32 1.21 2 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 S P:x S S S S S S S S S P:y S S S S S S S P:z S S S S S P:z -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 5.519 -15.871 -6.581 -6.581 -6.581 -6.581 -5.048 2.00 1.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 0.00 2.00 1.00 1.00 1.00 1.00 0.67 104 86 106 169 171 168 172 351 350 348 349 86 188 343 362 190 189 162 342 167 163 341 363 345 344 167 C N C C C C C H H H H N H H H H H C H C C H H H H C -21.130 2.00 883 A 12.35 10.91 10.78 6.48 6.04 4.52 4.40 4.18 3.24 3.24 3.11 2.87 2.85 2.43 2.33 2.25 1.95 1.56 1.24 1.10 1.01 1.00 2 2 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 S S S P:z S S S P:x S S S S S S S S S S S P:z S S -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 147 101 148 85 102 145 144 85 305 301 297 293 300 294 296 103 295 306 238 146 316 236 C C C N C C C N H H H H H H H C H H H C H H -21.080 2.00 884 A 7.83 7.42 6.93 6.67 6.41 6.08 4.86 3.52 3.32 2.58 2.34 2.02 2.02 1.89 1.88 1.88 1.87 1.79 1.76 1.62 1.60 1.55 1.52 1.45 1.27 1.24 1.24 1.08 1.02 2 2 2 2 2 2 1 2 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 S S S S S S P:x S S S S S S S S P:y S S S S S S S S P:z S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -7.353 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -15.871 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 2.00 1.00 117 118 99 115 93 114 84 121 120 245 254 244 199 97 264 84 124 256 242 123 265 198 263 255 113 243 253 98 200 C C C C C C N C C H H H H C H N C H H C H H H H C H H C H -21.068 2.00 885 A 11.44 10.68 8.37 7.72 6.13 4.01 3.95 3.79 2.91 2.86 2.73 2.56 2.42 2.19 2.03 1.88 1.86 1.83 1.82 -1.64 1.55 1.53 1.38 1.11 2 2 2 1 2 2 2 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 S S S P:y S S S S S S S S S S S S S S S P:y P:z S P:y S -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 5.519 -7.353 -6.581 -5.048 -6.581 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 0.00 1.00 1.00 0.67 1.00 180 181 92 83 90 184 89 183 398 390 372 400 375 391 175 379 373 399 174 179 83 378 179 366 C C C N C C C C H H H H H H C H H H C C N H C H -21.066 2.00 886 A 13.58 13.30 11.65 5.88 4.28 4.05 3.96 3.84 3.15 2.95 2.80 2.78 2.65 2.47 2.32 2.22 -2.15 2.15 2.14 1.67 1.39 -1.19 1.15 1.00 2 2 2 1 1 2 1 1 1 1 2 2 2 2 1 1 2 1 1 1 1 2 2 1 S S S P:y S S S S S S S S S S P:x S P:x S S P:x P:x P:x S P:x -15.871 -15.871 -15.871 -7.353 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -15.871 -15.871 -5.048 -6.581 5.519 -6.581 -6.581 -7.353 -5.048 5.519 -15.871 -5.048 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 2.00 0.67 1.00 0.00 1.00 1.00 1.00 0.67 0.00 2.00 0.67 100 139 138 85 303 102 302 233 235 234 145 147 148 144 137 315 137 314 304 85 138 138 101 139 C C C N H C H H H H C C C C C H C H H N C C C C -21.022 2.00 887 A 8.95 7.81 6.81 5.88 5.68 5.63 3.83 3.53 3.49 3.08 2.57 2.32 2.21 2.15 2.00 1.81 1.79 1.73 1.69 1.61 -1.57 1.53 1.45 1.40 1.38 1.37 1.11 1.11 1.09 1.05 1.00 2 2 2 1 2 2 2 2 2 2 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 S S S P:y S S S S S S S S S S S S S P:y P:z S P:y S S S S S S S S S P:y -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -5.048 -7.353 -6.581 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 2.00 1.00 0.67 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 157 156 110 87 154 153 151 150 108 111 225 160 159 226 328 109 224 155 87 223 155 218 340 339 330 221 222 338 228 329 152 C C C N C C C C C C H C C H H C H C N H C H H H H H H H H H C -21.003 2.00 888 A 10.74 10.14 10.13 5.72 5.51 5.34 4.66 3.34 3.22 3.07 2.86 2.85 2.57 2.54 2.45 1.92 1.89 1.87 1.52 1.44 1.36 1.33 1.08 2 2 2 1 2 2 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 S S S P:y S S S P:x S S S S S S S S S S S S S S S -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -7.353 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 105 162 163 86 166 165 107 86 352 172 193 171 364 353 192 355 185 191 196 106 194 187 195 C C C N C C C N H C H C H H H H H H H C H H H -20.996 2.00 889 A 9.93 8.75 8.56 5.61 5.44 4.78 4.51 2.97 2.89 2.55 2.52 2.40 2.20 2.04 1.92 1.77 1.65 1.56 1.54 1.36 1.36 1.31 1.21 1.20 1.09 1.02 1.02 2 2 2 2 1 2 2 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 S S S S P:z S S S S S S S S P:y S S S S S S S S S P:x S P:x S -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -15.871 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 0.67 2.00 133 94 132 96 88 135 136 127 211 278 126 210 277 88 209 291 279 95 290 130 276 270 273 131 271 132 129 C C C C N C C C H H C H H N H H H C H C H H H C H C C -20.993 2.00 890 A 6.56 6.09 5.06 4.59 4.50 4.37 4.36 4.00 3.97 3.74 3.26 2.88 2.83 2.49 2.30 1.93 1.59 1.55 1.51 1.34 1.30 1.23 1.19 1.16 1.15 1.11 -1.08 1.04 1.01 2 2 2 2 2 2 2 2 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S S S S S S S S P:x S S S S P:y S S S S S S S P:y S S S P:z P:y S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -7.353 5.519 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.00 1.00 1.00 124 98 123 115 121 114 93 99 84 120 97 118 117 84 252 205 204 246 203 264 200 122 253 265 256 84 122 202 251 C C C C C C C C N C C C C N H H H H H H H C H H H N C H H -20.972 2.00 891 A 12.91 12.90 10.76 7.52 4.37 3.56 3.40 3.25 3.05 3.03 2.55 2.42 2.41 2.35 2.09 2.06 1.99 1.95 -1.90 1.90 1.82 1.65 2 2 2 1 2 1 2 1 1 2 1 1 1 2 1 2 2 1 2 1 1 1 S S S P:z S S S S S S S S S S S S S P:y P:z S P:z S -15.871 -15.871 -15.871 -7.353 -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -15.871 -7.353 5.519 -6.581 -5.048 -6.581 2.00 2.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 2.00 2.00 1.00 0.00 1.00 0.67 1.00 177 178 91 83 89 396 92 388 395 175 389 376 397 174 377 181 180 83 176 374 176 378 C C C N C H C H H C H H H C H C C N C H C H -20.963 2.00 892 A 12.65 12.00 10.33 6.64 5.30 4.75 3.64 3.45 3.20 3.02 2.89 2.57 -2.17 2.09 1.96 1.91 1.91 1.82 1.58 1.57 1.56 1.40 1.24 1.02 2 2 2 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 S S S S S S S S P:x S S S P:z P:z P:y S S S S S S P:z S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 5.519 -5.048 -7.353 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -7.353 -15.871 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 142 103 141 145 144 102 240 306 85 239 241 307 140 140 85 231 238 232 236 139 237 85 138 230 C C C C C C H H N H H H C C N H H H H C H N C H -20.954 2.00 893 A 10.01 8.64 8.45 8.31 6.71 6.61 5.93 2.84 2.43 2.41 2.34 2.13 2.06 2.04 2.01 1.82 1.73 1.58 1.47 -1.37 1.27 1.27 1.15 -1.14 1.12 1.07 1.06 2 2 2 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 S S S S S S P:x S S S S S S S S P:x S S S P:x S S S P:y P:x S P:x -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 -6.581 5.519 -5.048 -15.871 -5.048 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.67 2.00 0.67 184 175 183 90 89 174 83 366 392 365 367 91 394 393 372 182 375 369 373 182 386 387 368 173 183 177 173 C C C C C C N H H H H C H H H C H H H C H H H C C C C -20.944 2.00 894 A 8.26 7.52 7.02 5.83 5.72 4.89 4.02 3.94 3.82 3.54 2.48 2.35 2.02 2.00 1.99 1.92 1.73 1.68 1.67 1.54 1.49 1.48 1.43 1.23 1.15 -1.14 1.14 1.10 1.10 2 2 2 1 2 2 2 2 2 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 S S S P:z S S S S S S S S S P:y S S S S S S S P:z S S S P:z S S S -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 -6.581 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 1.00 1.00 1.00 0.00 1.00 1.00 1.00 151 150 111 87 160 159 154 109 108 153 157 228 156 87 227 219 331 319 110 229 220 149 318 327 223 149 325 330 317 C C C N C C C C C C C H C N H H H H C H H C H H H C H H H -20.925 2.00 895 A 7.72 7.52 7.38 7.15 6.11 4.93 4.58 4.22 4.14 3.92 2.20 2.05 1.88 1.85 1.80 1.75 1.61 1.48 1.44 1.44 1.43 1.41 1.40 1.28 1.24 1.17 1.07 1.07 2 1 2 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 S P:z S S S S S S S S S S S S S S S S S S S S S S S S S S -15.871 -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 166 86 107 165 169 172 104 168 106 171 196 354 187 194 188 163 162 350 190 189 195 186 343 348 355 342 341 105 C N C C C C C C C C H H H H H C C H H H H H H H H H H C -20.910 2.00 896 A 8.61 8.15 8.09 7.71 6.88 6.74 5.71 2.47 2.34 2.20 2.05 2.01 2.01 1.99 1.85 1.77 1.69 1.60 1.56 1.54 1.44 1.40 1.37 1.36 1.25 1.15 1.06 2 2 2 2 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 S S S S S S P:x S S S S S S S S S S S S P:y S S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -7.353 -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 136 95 135 127 96 126 88 270 281 214 271 130 273 212 280 206 269 133 272 88 129 276 213 112 132 292 277 C C C C C C N H H H H C H H H H H C H N C H H C C H H -20.066 2.00 897 A 7.82 6.41 5.59 4.90 4.62 3.89 3.56 3.50 2.67 2.24 2.15 2.10 2.00 1.96 1.84 1.73 1.70 1.70 1.66 1.65 1.62 1.51 1.49 1.37 1.33 1.28 1.23 1.21 1.20 1.19 1.14 1.14 1.13 1.10 1.05 2 2 2 2 2 2 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 2 2 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:x P:x S S S P:z -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 -15.871 -15.871 -6.581 -5.048 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 0.67 0.67 2.00 2.00 1.00 0.67 118 115 124 113 116 84 121 122 244 264 242 247 99 205 243 119 265 248 261 117 263 93 204 203 98 259 262 114 200 114 117 123 97 260 98 C C C C C N C C H H H H C H H C H H H C H C H H C H H C H C C C C H C -20.006 2.00 898 A 7.09 6.86 5.77 4.19 4.18 4.12 4.03 3.99 2.45 2.37 2.02 1.97 1.82 1.79 1.79 1.71 1.70 1.64 1.57 1.55 1.52 1.51 1.48 1.47 1.45 1.45 1.42 1.37 1.35 1.17 1.16 1.14 1.09 1.06 1.04 1.01 1.01 2 2 2 2 2 2 2 2 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 S S S S S S S S S S S S S S S S S S S S S S S S P:z S S S S S S S S S P:y P:y S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -15.871 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -15.871 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 0.67 1.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 0.67 0.67 2.00 166 163 169 164 172 161 167 86 196 193 170 188 194 360 192 359 104 195 191 105 165 189 190 361 165 343 162 356 107 106 358 357 342 341 162 104 168 C C C C C C C N H H C H H H H H C H H C C H H H C H C H C C H H H H C C C -20.000 2.00 899 A 6.77 6.03 5.85 4.89 4.44 4.32 3.81 3.35 2.87 2.37 2.18 2.09 1.95 1.77 1.76 1.69 1.66 1.66 1.57 1.57 1.55 1.53 1.52 1.46 1.43 1.41 1.41 1.37 1.30 1.29 1.28 1.25 1.24 1.21 1.16 1.13 1.07 1.04 1.03 2 2 2 2 2 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 2 1 1 2 1 S S S S S S S S S S S S S S P:x S S S S S S S S S S S S P:y S S S S S P:x S S P:x S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -15.871 -5.048 -15.871 -6.581 -6.581 -6.581 -6.581 -5.048 -15.871 -6.581 -5.048 -15.871 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 0.67 2.00 1.00 1.00 1.00 1.00 0.67 2.00 1.00 0.67 2.00 1.00 181 175 184 178 173 179 83 182 176 398 89 392 366 400 89 396 385 399 365 393 381 394 383 367 90 180 92 180 183 395 384 370 380 90 174 397 183 177 371 C C C C C C N C C H C H H H C H H H H H H H H H C C C C C H H H H C C H C C H -19.986 2.00 900 A 7.01 6.81 6.16 4.74 4.00 3.73 3.68 3.60 2.44 2.39 2.27 2.15 1.98 1.87 1.85 1.84 1.74 1.59 1.56 1.53 1.52 1.47 1.41 1.39 1.37 1.36 1.32 1.27 1.27 1.17 1.12 1.09 1.08 1.07 1.05 1.00 2 2 2 2 2 2 2 2 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 2 2 2 1 1 1 2 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:y S S P:x S P:x P:y P:x -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -15.871 -15.871 -6.581 -5.048 -6.581 -15.871 -5.048 -6.581 -5.048 -5.048 -5.048 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 2.00 1.00 0.67 1.00 2.00 0.67 1.00 0.67 0.67 0.67 127 133 136 125 88 130 131 134 214 211 128 270 287 210 212 95 94 213 271 286 209 96 274 269 135 132 126 216 135 284 112 94 275 132 112 95 C C C C N C C C H H C H H H H C C H H H H C H H C C C H C H C C H C C C -19.975 2.00 901 A 6.77 6.01 5.49 5.15 4.29 3.97 3.52 3.50 3.29 2.31 2.13 2.04 1.89 1.82 1.77 1.77 1.70 1.65 1.48 1.47 1.39 1.39 1.38 1.34 1.33 1.31 1.25 1.23 1.23 1.21 1.14 1.14 1.13 1.05 1.05 1.04 1.03 2 2 2 2 2 2 2 2 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:x P:z S S S -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -15.871 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 0.67 0.67 1.00 1.00 2.00 142 148 145 139 85 140 143 146 137 240 293 103 238 239 233 241 101 294 102 236 235 237 295 299 234 141 312 100 310 147 309 311 100 141 313 298 144 C C C C N C C C C H H C H H H H C H C H H H H H H C H C H C H H C C H H C -19.971 2.00 902 A 6.86 6.09 5.83 5.18 4.23 4.20 3.77 3.26 3.02 2.44 2.15 2.05 1.81 1.77 1.64 1.59 1.58 1.58 1.55 1.55 1.52 1.50 1.49 1.41 1.40 1.38 1.38 1.37 1.33 1.22 1.19 1.15 1.14 1.14 1.13 1.10 1.04 1.02 1.00 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 2 1 1 2 2 1 1 1 S S S S S S S S S S S S S S S S S S S S S S P:y S S S S S P:y P:z S S S P:y S S P:z P:z S -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -5.048 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 -15.871 -15.871 -6.581 -5.048 -15.871 -15.871 -5.048 -5.048 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 2.00 0.67 1.00 1.00 1.00 2.00 1.00 0.67 0.67 2.00 2.00 1.00 0.67 2.00 2.00 0.67 0.67 1.00 154 151 157 160 152 87 149 155 158 223 228 225 319 221 227 226 108 222 337 109 332 110 156 318 333 229 153 224 110 109 111 159 317 108 150 156 159 111 336 C C C C C N C C C H H H H H H H C H H C H C C H H H C H C C C C H C C C C C H -19.293 2.00 903 A 8.58 6.23 6.01 5.46 5.40 4.17 3.73 3.72 3.30 2.79 2.66 2.28 2.18 2.08 1.89 1.88 1.83 1.75 1.61 1.58 1.58 1.54 1.50 1.48 1.48 1.43 1.43 1.42 1.40 1.28 1.23 1.15 1.06 1.03 1.01 1 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S S S S S S S S S S S S P:z S S S S S S P:y P:x P:y S P:z S S S S S S P:y S P:x -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 87 149 152 151 154 158 155 160 157 332 337 336 228 223 109 229 222 333 334 221 227 108 153 110 319 111 322 326 331 225 323 318 156 330 150 N C C C C C C C C H H H H H C H H H H H H C C C H C H H H H H H C H C -19.063 2.00 904 A 7.10 5.98 5.72 5.34 4.58 3.30 3.08 3.06 3.01 2.95 2.51 2.39 2.28 2.26 2.11 2.02 1.95 1.91 1.91 1.87 1.83 1.80 1.72 1.67 1.66 1.57 1.44 1.42 1.14 1.06 1.05 1.04 1.04 1.03 -1.02 1.01 2 2 1 2 2 2 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S S P:z S S S S S S S S S S S S S P:x S P:y P:z S S S S P:x P:y S S P:y S P:y P:y S S P:z S -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -6.581 -15.871 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -7.353 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -7.353 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 5.519 -6.581 2.00 2.00 1.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.00 1.00 128 130 88 125 127 136 287 131 289 134 133 216 281 288 213 95 88 214 112 95 217 280 215 286 94 88 212 270 129 211 135 126 285 269 95 283 C C N C C C H C H C C H H H H C N H C C H H H H C N H H C H C C H H C H -19.029 2.00 905 A 8.27 6.36 5.69 5.25 4.61 4.50 4.36 2.60 2.54 2.54 2.37 2.18 1.96 1.94 1.85 1.78 1.78 1.66 1.57 1.51 1.42 1.39 1.36 1.36 1.35 1.32 1.31 1.22 1.21 1.21 1.19 1.17 1.10 1.03 1.01 1 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 P:x S S S S S S S S S S S S S S S S P:z S S S P:y S S P:y S S S P:z S S S S S S -7.353 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 1.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 2.00 1.00 1.00 1.00 86 164 166 170 163 172 161 167 169 360 196 195 193 347 343 194 361 165 355 191 346 162 354 192 107 342 341 358 105 359 357 107 350 351 188 N C C C C C C C C H H H H H H H H C H H H C H H C H H H C H H C H H H -19.014 2.00 906 A 11.21 10.24 5.51 5.01 4.36 4.02 3.66 3.54 3.42 3.36 3.35 3.19 3.06 2.67 2.47 2.16 1.77 1.52 -1.43 1.39 1.36 1.12 1.10 1.08 1.05 1.05 1.03 2 2 1 1 1 1 1 2 2 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 S S P:x S S S S S S P:z P:x S S S S S S P:y P:x S S S S S P:x S S -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -7.353 -5.048 -15.871 -6.581 -15.871 -15.871 -6.581 -6.581 -5.048 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 0.67 2.00 1.00 2.00 2.00 1.00 1.00 0.67 0.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 146 148 85 299 293 295 298 145 143 85 147 140 294 142 101 300 301 101 147 238 313 236 237 240 102 311 310 C C N H H H H C C N C C H C C H H C C H H H H H C H H -19.000 2.00 907 A 8.57 7.63 5.28 5.14 4.77 3.98 3.20 3.16 2.79 2.62 2.52 2.45 2.35 2.17 2.17 2.15 2.13 2.12 2.07 2.05 2.05 2.00 1.99 1.76 1.68 1.46 1.42 1.26 1.12 1.01 2 2 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 S S S P:y S P:z P:x S S S S S S S S S S P:x S S S P:x S S P:z P:y S S S S -15.871 -15.871 -15.871 -7.353 -15.871 -7.353 -5.048 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -15.871 -6.581 -5.048 -15.871 -6.581 -5.048 -5.048 -6.581 -15.871 -6.581 -6.581 2.00 2.00 2.00 1.00 2.00 1.00 0.67 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 2.00 1.00 0.67 2.00 1.00 0.67 0.67 1.00 2.00 1.00 1.00 119 121 115 84 113 84 97 200 257 258 122 124 202 201 264 247 263 120 245 93 246 114 118 265 93 98 248 116 249 251 C C C N C N C H H H C C H H H H H C H C H C C H C C H C H H -18.870 2.00 908 A 11.20 10.91 5.77 5.39 5.23 4.91 4.40 4.16 3.52 3.33 2.49 2.44 2.37 2.17 2.15 2.15 1.88 1.79 1.77 1.69 1.66 1.64 1.63 1.27 1.09 1.08 2 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 S S P:z S S S S S S S P:y S S S S S P:x P:y S S S P:z S P:x P:z P:y -15.871 -15.871 -7.353 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 -15.871 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 0.67 0.67 2.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 178 176 83 179 181 396 397 383 395 382 83 385 398 399 91 377 177 180 92 378 384 177 400 91 91 177 C C N C C H H H H H N H H H C H C C C H H C H C C C -18.803 2.00 909 A 6.67 6.28 6.24 6.01 5.60 2.92 2.89 2.81 2.71 2.67 2.51 2.34 2.23 2.13 2.13 1.88 1.86 1.84 1.82 1.80 1.69 1.60 1.59 1.51 1.47 1.37 1.35 1.16 1.13 1.11 2 2 1 2 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 2 1 1 1 S S P:y S S P:x S P:z S S S S P:y S S S S S S S S S S S S P:x S S S S -15.871 -15.871 -7.353 -15.871 -15.871 -5.048 -6.581 -7.353 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -5.048 -15.871 -6.581 -6.581 -6.581 2.00 2.00 1.00 2.00 2.00 0.67 1.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 0.67 2.00 1.00 1.00 1.00 181 182 83 179 184 90 398 83 175 399 385 366 180 400 371 176 178 384 365 367 173 379 375 92 370 183 89 376 383 392 C C N C C C H N C H H H C H H C C H H H C H H C H C C H H H -18.794 2.00 910 A 9.91 9.56 7.63 6.08 4.92 4.47 4.37 4.27 3.81 3.65 3.64 3.60 3.10 3.09 2.64 1.91 1.51 1.47 1.42 1.33 -1.27 1.26 1.20 -1.18 1.18 2 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 2 1 S S P:x S S S S S S S S S S P:x P:y S S S P:x S P:y P:y S P:y P:x -15.871 -15.871 -7.353 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -5.048 -6.581 -15.871 -6.581 -5.048 -6.581 5.519 -5.048 -15.871 5.519 -5.048 2.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 0.67 1.00 2.00 1.00 0.67 1.00 0.00 0.67 2.00 0.00 0.67 116 118 84 99 261 121 244 243 262 253 119 254 242 117 99 200 122 202 120 201 116 116 117 99 97 C C N C H C H H H H C H H C C H C H C H C C C C C -18.711 2.00 911 A 9.04 9.02 7.61 5.99 5.51 5.29 5.28 4.79 4.28 3.96 3.39 2.87 2.83 2.37 2.25 2.14 2.11 1.71 1.66 -1.46 1.40 1.31 1.25 2 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 S S P:y S S S S S S S P:y S S S S S P:x S S P:y S P:y S -15.871 -15.871 -7.353 -15.871 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 5.519 -6.581 -5.048 -15.871 2.00 2.00 1.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.00 1.00 0.67 2.00 134 136 88 96 274 130 128 276 269 270 135 275 271 277 216 288 96 215 217 135 289 112 135 C C N C H C C H H H C H H H H H C H H C H C C -18.671 2.00 912 A 7.80 7.07 7.05 6.92 5.94 5.93 4.85 4.54 3.41 3.37 3.14 3.06 2.50 2.50 2.47 2.38 2.25 2.04 2.02 1.90 1.51 1.34 1.33 1.22 1.21 1.17 1.05 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 S S S S S P:y S S S S S P:y S S P:z S S S S S P:y P:z P:z P:x S P:x S -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -15.871 -5.048 -15.871 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 2.00 0.67 2.00 172 170 163 161 105 86 353 359 191 343 193 162 342 341 86 358 192 346 352 347 171 106 171 105 162 161 106 C C C C C N H H H H H C H H N H H H H H C C C C C C C -18.602 2.00 913 A 11.34 10.78 6.25 4.93 4.36 3.86 3.80 3.79 3.78 3.69 2.71 2.47 2.40 2.36 2.31 2.08 1.69 1.52 1.33 1.24 1.16 1.09 2 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 S S P:y S S S S S S P:x P:x S S S S P:x S S P:z S S S -15.871 -15.871 -7.353 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -15.871 -6.581 -6.581 -15.871 -7.353 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 0.67 0.67 2.00 1.00 1.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 139 137 85 233 100 309 235 308 234 100 138 148 303 302 143 85 145 146 85 307 293 304 C C N H C H H H H C C C H H C N C C N H H H -18.404 2.00 914 A 7.70 7.49 6.35 5.16 4.80 4.27 3.65 3.55 3.50 3.23 2.95 2.80 2.78 2.72 2.49 2.45 2.44 2.31 2.22 2.09 1.99 1.86 1.57 1.56 1.34 1.21 1.12 2 2 2 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 S S S P:z S S S S S S P:x S S S P:z S S S P:y S S P:y S S S S S -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -5.048 -6.581 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -5.048 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 2.00 0.67 1.00 1.00 1.00 0.67 2.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 124 115 122 84 93 113 263 205 264 98 114 265 204 203 113 114 247 260 123 259 246 84 256 248 245 252 251 C C C N C C H H H C C H H H C C H H C H H N H H H H H -18.385 2.00 915 A 8.01 7.73 7.37 6.96 5.13 4.75 3.83 3.70 3.64 3.29 2.83 2.75 2.73 2.71 2.70 2.61 2.38 2.32 2.18 1.96 1.78 1.71 1.51 1.42 1.42 1.21 1.07 2 2 1 2 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 S S P:y S S S S S S S P:x S S S S P:y S S S P:y S S P:y S S S S -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -15.871 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 2.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 157 154 87 155 152 108 222 223 225 110 153 221 226 332 224 156 334 153 335 152 326 333 110 339 327 328 329 C C N C C C H H H C C H H H H C H C H C H H C H H H H -18.358 2.00 916 A 8.12 7.67 7.42 7.29 4.79 4.70 3.76 3.72 3.55 3.11 2.93 2.78 2.65 2.65 2.52 2.40 2.36 2.11 2.02 1.87 1.70 1.57 1.49 1.47 1.15 1.12 1.10 1.01 2 2 2 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 S S S P:z S S S S S S S S S S S S S S P:z P:z P:x P:z S S S S S P:y -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 160 158 151 87 149 111 319 229 228 109 318 323 337 227 322 317 150 331 159 149 150 109 336 219 330 325 324 150 C C C N C C H H H C H H H H H H C H C C C C H H H H H C -18.353 2.00 917 A 7.58 7.43 6.71 4.85 4.54 4.34 3.75 3.56 3.54 3.27 3.17 2.79 2.68 2.41 2.35 2.30 2.22 2.08 1.91 1.69 1.64 1.59 1.57 1.49 1.45 1.36 1.14 1.04 2 2 2 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S P:x S S S S P:z S S S S S S S S S P:z P:z S S S P:y P:x P:x -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -15.871 -7.353 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 133 127 131 95 125 88 213 211 214 94 88 210 212 287 126 209 285 284 281 286 125 132 280 206 279 126 132 94 C C C C C N H H H C N H H H C H H H H H C C H H H C C C -18.353 2.00 918 A 8.59 7.26 6.38 4.44 4.44 4.30 4.27 3.91 3.30 3.05 3.05 3.02 2.62 2.56 2.54 2.48 2.35 2.34 2.29 2.04 1.98 1.82 1.81 1.59 1.33 1.21 1.02 1.02 2 2 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 S S S P:z S S S S S S S S S P:y S S P:z S S S S P:y P:z S S S P:y S -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 -5.048 -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -15.871 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 2.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 2.00 169 167 166 86 107 164 104 188 195 196 189 190 357 86 356 354 168 360 194 165 350 164 165 361 187 351 104 168 C C C N C C C H H H H H H N H H C H H C H C C H H H C C -18.139 2.00 919 A 8.93 7.12 6.53 5.30 4.96 4.23 3.57 3.41 3.36 3.31 3.30 2.65 2.63 2.59 2.41 2.36 2.20 2.11 2.05 1.85 1.61 1.58 1.48 1.29 1.13 1.12 1.01 2 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 S S S S S S S P:y S S S S S P:z P:z S S S P:x S S S S S P:x P:z P:y -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -7.353 -5.048 -6.581 -6.581 -6.581 -7.353 -6.581 -15.871 -6.581 -6.581 -15.871 -5.048 -5.048 -5.048 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 0.67 0.67 0.67 142 145 140 103 143 240 102 85 238 239 241 237 236 85 141 312 313 306 85 311 141 310 307 144 144 140 144 C C C C C H C N H H H H H N C H H H N H C H H C C C C -18.135 2.00 920 A 9.88 7.39 6.49 6.35 5.72 4.66 4.54 3.73 3.69 3.34 3.01 2.36 2.32 2.10 2.09 2.02 2.01 1.77 1.67 1.62 1.46 1.44 1.32 1.26 1.11 2 1 2 2 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 S P:x S S S S S S S S S S S S S S S S S P:y P:x S S P:x S -15.871 -7.353 -15.871 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -15.871 2.00 1.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 2.00 175 83 173 184 89 392 182 393 394 90 366 365 367 381 374 174 380 375 371 174 183 370 372 174 183 C N C C C H C H H C H H H H H C H H H C C H H C C -17.345 2.00 921 A 4.37 4.08 3.60 3.29 3.24 2.97 2.83 2.39 2.31 2.30 2.28 2.16 2.12 2.02 2.02 1.93 1.92 1.83 1.81 1.77 1.74 1.73 1.73 1.66 1.58 1.57 1.54 1.54 1.54 1.27 1.26 1.24 1.18 1.15 1.14 1.12 1.11 1.08 1.04 2 2 2 2 2 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S P:y S S S S S S S S S P:z S S S S P:y S S S P:z S S P:y S S S S -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -15.871 -15.871 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 0.67 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 2.00 2.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 124 123 97 84 117 114 98 204 203 121 205 199 122 251 118 250 249 256 115 268 243 197 113 263 99 120 198 93 252 200 255 98 245 242 116 265 202 244 201 C C C N C C C H H C H H C H C H H H C H H H C H C C H C H H H C H H C H H H H -17.304 2.00 922 A 4.71 4.37 3.59 3.39 3.19 2.84 2.76 2.73 2.56 2.49 2.31 2.21 2.11 2.05 2.02 1.95 1.91 1.91 1.83 1.79 1.78 1.76 1.75 1.73 1.47 1.43 1.42 1.41 1.36 1.30 1.29 1.24 1.16 1.15 1.13 1.12 1.11 1.07 1.07 1.06 1.06 1.05 1.04 2 2 2 2 2 2 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S P:x S S P:y S S S S S P:z P:y S S S S S P:z S S P:y P:x S S -21.259 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -5.048 -15.871 -6.581 -5.048 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 0.67 2.00 1.00 0.67 1.00 1.00 2.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 83 92 180 177 91 90 372 377 390 184 388 378 175 181 379 399 183 178 397 373 179 174 375 92 391 389 89 376 366 176 90 365 367 392 400 374 91 393 394 173 180 398 395 N C C C C C H H H C H H C C H H C C H H C C H C H H C H H C C H H H H H C H H C C H H -17.304 2.00 923 A 6.01 5.74 3.83 3.75 3.63 3.18 3.17 3.12 3.02 2.92 2.72 2.45 2.39 2.37 2.02 1.87 1.81 1.70 1.69 1.63 1.52 1.45 1.32 1.32 1.17 1.15 1.06 1.05 1.04 1.03 2 2 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 2 1 1 1 2 1 1 1 1 S S S S S S S S S S S S P:z S S S S S S S S S S S P:y S P:z S S P:y -15.871 -15.871 -15.871 -21.259 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -5.048 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -15.871 -6.581 -6.581 -5.048 -15.871 -5.048 -6.581 -6.581 -5.048 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.67 1.00 1.00 2.00 1.00 1.00 2.00 1.00 2.00 2.00 1.00 1.00 0.67 2.00 0.67 1.00 1.00 0.67 129 130 112 88 94 217 215 207 216 279 208 135 128 283 282 133 278 273 96 276 126 136 269 280 130 132 112 272 211 129 C C C N C H H H H H H C C H H C H H C H C C H H C C C H H C -17.264 2.00 924 A 4.31 4.22 3.90 3.03 2.99 2.83 2.52 2.52 2.42 2.41 2.35 2.35 2.28 2.12 1.96 1.94 1.94 1.88 1.86 1.77 1.65 1.64 1.64 1.62 1.60 1.49 1.40 1.39 1.39 1.36 1.34 1.33 1.32 1.31 1.19 1.17 1.15 1.10 1.09 1.03 1.02 2 2 2 1 2 2 2 2 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S P:z S S S S S S S S P:z S S S P:x S S S S P:x P:z S S S -15.871 -15.871 -21.259 -6.581 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -5.048 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 2.00 0.67 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 147 101 85 297 145 144 142 141 148 305 302 295 100 296 306 102 300 139 146 138 238 236 301 237 303 103 239 140 241 232 294 143 240 293 316 230 147 101 231 233 234 C C N H C C C C C H H H C H H C H C C C H H H H H C H C H H H C H H H H C C H H H -17.246 2.00 925 A 4.86 4.47 4.06 3.20 3.16 2.75 2.72 2.64 2.59 2.48 2.37 2.34 2.31 2.30 2.25 2.21 2.00 1.89 1.76 1.60 1.56 1.53 1.51 1.51 1.49 1.48 1.42 1.41 1.38 1.27 1.20 1.18 1.17 1.17 1.17 1.16 1.12 1.11 1.10 1.06 1.05 2 2 2 1 2 1 2 2 1 2 2 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:z S P:y S P:x P:z S P:x S P:z S S -15.871 -15.871 -21.259 -6.581 -15.871 -6.581 -15.871 -15.871 -6.581 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -15.871 -5.048 -6.581 -6.581 2.00 2.00 2.00 1.00 2.00 1.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 2.00 0.67 1.00 1.00 160 159 87 324 109 318 157 150 319 110 156 108 153 317 326 321 328 320 219 339 111 151 331 329 225 325 229 224 226 159 222 158 220 109 160 338 108 154 149 327 218 C C N H C H C C H C C C C H H H H H H H C C H H H H H H H C H C H C C H C C C H H -17.245 2.00 926 A 5.53 4.91 3.91 3.43 2.86 2.77 2.76 2.71 2.69 2.62 2.61 2.56 2.27 2.21 2.06 1.88 1.85 1.76 1.63 1.61 1.60 1.55 1.45 1.44 1.37 1.23 1.22 1.21 1.20 1.19 1.15 1.11 1.11 1.09 1.07 1.05 1.04 1.04 2 2 2 2 1 1 1 1 2 1 2 1 2 2 1 1 1 1 2 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S P:z S S S S S S S S S S S S P:x S S S P:y P:y P:x P:x S S -15.871 -15.871 -15.871 -21.259 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -15.871 -15.871 -6.581 -5.048 -6.581 -6.581 -15.871 -6.581 -15.871 -15.871 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 2.00 2.00 1.00 0.67 1.00 1.00 2.00 1.00 2.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 168 169 106 86 349 189 190 363 165 362 162 188 104 172 351 167 187 364 166 348 163 171 195 107 191 105 343 350 161 186 185 341 169 164 104 167 354 342 C C C N H H H H C H C H C C H C H H C H C C H C H C H H C H H H C C C C H H -16.983 2.00 927 A 5.57 4.56 4.14 3.97 3.83 3.82 2.89 2.71 2.71 2.62 2.39 2.35 2.34 2.29 2.21 2.14 2.03 2.02 1.97 1.97 1.94 1.89 1.88 1.67 1.61 1.46 1.46 1.33 1.31 1.29 1.28 1.26 1.20 1.15 1.05 1.00 2 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S S P:x S S S S S P:z S S S S S P:x P:x S S S S P:x S S S S P:z P:y P:x S S -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -5.048 -15.871 -6.581 -6.581 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -6.581 -6.581 -7.353 -5.048 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -15.871 2.00 2.00 1.00 1.00 1.00 2.00 1.00 2.00 0.67 2.00 1.00 1.00 1.00 1.00 0.67 2.00 1.00 1.00 1.00 1.00 1.00 0.67 2.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 2.00 129 132 208 292 207 126 291 133 112 130 290 289 206 288 131 127 210 215 217 285 88 128 128 209 212 211 129 282 286 216 213 128 125 95 214 125 C C H H H C H C C C H H H H C C H H H H N C C H H H C H H H H C C C H C -16.906 2.00 928 A 7.03 5.47 4.53 4.06 3.79 3.48 2.79 2.62 2.60 2.31 2.24 2.22 2.19 2.13 2.01 1.90 1.90 1.76 1.69 1.63 1.57 1.56 1.48 1.46 1.43 1.36 1.27 1.25 1.25 1.17 1.14 1.13 1.12 1.08 1.08 1.05 1.03 1.00 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 S S S S S S S S S S P:z S S S P:y S P:z S S S P:x P:z P:y S S S S P:z P:z S S P:z S S S S S P:x -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -5.048 -15.871 -6.581 -15.871 -7.353 -15.871 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -15.871 -15.871 -5.048 -5.048 -6.581 -15.871 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 2.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 0.67 2.00 1.00 2.00 1.00 2.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 2.00 2.00 0.67 0.67 1.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 138 315 314 144 316 139 230 235 234 309 137 145 308 147 85 137 102 233 236 311 139 100 101 237 296 141 143 144 146 297 148 143 298 238 231 294 301 138 C H H C H C H H H H C C H C N C C H H H C C C H H C C C C H C C H H H H H C -16.846 2.00 929 A 6.42 5.94 5.01 4.83 4.21 3.57 3.34 2.98 2.95 2.82 2.78 2.76 2.62 2.30 2.29 2.21 2.17 2.08 1.96 1.89 1.86 1.76 1.69 1.62 1.48 1.46 1.40 1.27 1.24 1.21 1.18 1.16 2 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S P:z S S S S S P:z P:x P:x S S P:z S S S S P:z S P:x P:x -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -15.871 -5.048 -6.581 -6.581 -6.581 -6.581 -15.871 -7.353 -5.048 -5.048 -15.871 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 2.00 1.00 0.67 0.67 2.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 123 120 268 197 266 267 257 259 260 121 122 124 119 204 203 201 202 117 84 98 122 119 258 97 200 199 252 205 123 198 123 121 C C H H H H H H H C C C C H H H H C N C C C H C H H H H C H C C -16.811 2.00 930 A 8.13 5.38 4.74 4.60 4.29 3.94 3.53 3.32 3.02 2.89 2.33 2.31 2.30 2.20 2.18 2.08 1.95 1.87 1.72 1.69 1.67 1.66 1.63 1.61 1.56 1.50 1.35 1.33 1.31 1.29 1.27 -1.23 1.12 1.05 1.01 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 S S S S S S S S S S S S S P:y S P:x S P:y S P:x S P:x S S S S P:y P:x P:x S P:y P:x P:y P:z S -15.871 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -5.048 -6.581 -5.048 -15.871 -5.048 -15.871 -5.048 -6.581 -7.353 -6.581 -6.581 -6.581 -15.871 -5.048 -5.048 -5.048 -6.581 -5.048 5.519 -5.048 -5.048 -15.871 2.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.67 1.00 0.67 2.00 0.67 2.00 0.67 1.00 1.00 1.00 1.00 1.00 2.00 0.67 0.67 0.67 1.00 0.67 0.00 0.67 0.67 2.00 171 344 168 345 172 363 362 342 341 347 356 343 167 104 357 170 169 168 162 171 190 86 350 189 346 170 169 172 106 364 170 171 167 167 105 C H C H C H H H H H H H C C H C C C C C H N H H H C C C C H C C C C C -16.785 2.00 931 A 8.28 5.45 5.26 4.12 3.78 3.24 2.92 2.63 2.48 2.32 2.18 2.04 2.01 2.00 1.98 1.97 1.86 1.70 1.55 1.50 1.40 1.39 1.31 1.30 1.27 1.19 1.18 1.14 1.09 1.09 1.02 2 1 1 2 2 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S P:x S S P:x S S S S P:y S P:x P:x S P:y S -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -15.871 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -15.871 -5.048 -6.581 -7.353 -5.048 -6.581 -5.048 -6.581 2.00 1.00 1.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 2.00 2.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 2.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 156 218 340 157 159 226 224 153 321 320 225 160 334 155 150 335 155 339 318 156 220 338 317 154 157 219 87 110 319 158 222 C H H C C H H C H H H C H C C H C H H C H H H C C H N C H C H -16.771 2.00 932 A 5.89 5.39 4.68 4.65 4.53 4.36 4.12 3.67 3.33 3.17 3.09 2.92 2.69 2.56 2.10 2.10 2.09 1.83 1.83 1.82 1.80 1.68 1.65 1.60 1.43 1.02 1 1 3 1 1 1 3 4 1 4 1 1 1 1 2 2 2 2 2 2 1 1 2 1 2 1 P:x P:z S P:z P:y P:x S S P:y S P:z P:y P:y P:z S S S S S S P:x P:y S P:x S P:y -9.955 -9.955 -15.778 -9.955 -9.955 -9.955 -15.778 3.817 -9.955 3.817 -9.955 -9.955 -9.955 -9.955 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -9.955 -9.955 -27.198 -9.955 -27.198 -9.955 1.33 1.33 2.00 1.33 1.33 1.33 2.00 0.00 1.33 0.00 1.33 1.33 1.33 1.33 2.00 2.00 2.00 2.00 2.00 2.00 1.33 1.33 2.00 1.33 2.00 1.33 22 24 1 58 21 56 2 1 24 2 23 58 57 55 22 23 21 57 56 55 57 55 24 23 58 23 O O P O O O P P O P O O O O O O O O O O O O O O O O -16.758 2.00 933 A 6.73 5.65 5.45 3.76 3.75 2.91 2.61 2.58 2.29 2.28 1.98 1.95 1.93 1.84 1.79 1.75 1.59 1.46 1.34 1.28 1.28 1.23 1.19 1.19 1.19 1.16 1.11 1.07 1.07 1.05 1.04 1.02 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 S S S S S S P:y S S S P:z P:x P:x P:x P:x S S S S S P:z S S S S S S P:z S P:z P:y P:z -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -15.871 -6.581 -6.581 -7.353 -5.048 -5.048 -5.048 -7.353 -6.581 -6.581 -15.871 -6.581 -15.871 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -15.871 -5.048 -5.048 -5.048 2.00 1.00 1.00 1.00 2.00 1.00 0.67 2.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 2.00 1.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 2.00 0.67 0.67 0.67 174 386 387 381 173 380 173 175 393 394 83 174 175 89 83 379 373 183 378 91 90 368 377 370 392 374 369 182 177 92 174 91 C H H H C H C C H H N C C C N H H C H C C H H H H H H C C C C C -16.685 2.00 934 A 6.72 4.95 4.31 2.94 2.66 2.51 2.37 2.20 2.16 2.16 2.02 1.76 1.75 1.72 1.56 1.54 1.52 1.47 1.41 1.38 1.37 1.37 1.36 1.35 1.28 1.21 1.18 1.18 1.15 1.10 1.08 1.02 1.02 1.02 2 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 S S S S S S S S S S S P:y S P:x S S S P:x P:y S S P:y S S P:y P:z S S S S S P:z S S -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -7.353 -15.871 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -15.871 -5.048 -15.871 -6.581 -5.048 -5.048 -6.581 -6.581 -15.871 -6.581 -6.581 -7.353 -6.581 -15.871 2.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 2.00 0.67 2.00 1.00 0.67 0.67 1.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 120 267 266 121 117 202 201 197 258 119 198 84 123 116 260 200 199 121 119 257 122 97 118 262 99 119 242 268 116 255 259 84 248 114 C H H C C H H H H C H N C C H H H C C H C C C H C C H H C H H N H C -16.683 2.00 935 A 5.35 5.15 5.02 4.78 4.01 3.73 3.69 3.60 3.39 3.35 3.11 2.70 2.51 2.48 2.01 2.00 2.00 1.99 1.92 1.87 1.86 1.86 1.55 1.45 1.43 1.01 1 1 1 1 3 1 3 4 4 1 1 1 1 1 1 2 2 2 1 2 2 2 2 2 1 1 P:z P:x P:z P:x S P:y S S S P:y P:y P:y P:z P:z P:y S S S P:x S S S S S P:x P:y -9.955 -9.955 -9.955 -9.955 -15.778 -9.955 -15.778 3.817 3.817 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -27.198 -27.198 -27.198 -9.955 -27.198 -27.198 -27.198 -27.198 -27.198 -9.955 -9.955 1.33 1.33 1.33 1.33 2.00 1.33 2.00 0.00 0.00 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 2.00 1.33 2.00 2.00 2.00 2.00 2.00 1.33 1.33 58 22 24 56 2 21 1 2 1 58 24 57 55 23 55 57 55 56 57 22 21 23 58 24 23 23 O O O O P O P P P O O O O O O O O O O O O O O O O O -16.664 2.00 936 A 5.54 4.61 3.86 3.84 3.81 3.63 3.38 3.15 3.05 3.00 2.87 2.51 2.47 2.35 2.06 1.97 1.92 1.87 1.83 1.79 1.78 1.64 1.61 1.61 1.57 1.48 1.48 1.39 1.37 1.35 1.33 1.30 1.17 1.14 1.10 1.09 1.07 1.01 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S P:y S P:z S S S P:z S P:z S S S P:z S S S P:y P:y P:z P:x S P:x P:z -15.871 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -15.871 -5.048 -6.581 -15.871 -6.581 -7.353 -6.581 -5.048 -6.581 -15.871 -15.871 -5.048 -6.581 -6.581 -15.871 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 2.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 2.00 0.67 1.00 2.00 1.00 1.00 1.00 0.67 1.00 2.00 2.00 0.67 1.00 1.00 2.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 138 314 147 315 144 308 230 310 137 296 309 297 316 298 303 137 139 146 234 143 235 85 294 144 311 148 146 137 237 295 145 101 100 143 139 236 100 138 C H C H C H H H C H H H H H H C C C H C H N H C H C C C H H C C C C C H C C -16.615 2.00 937 A 10.76 9.20 7.27 5.94 5.35 4.64 3.99 3.58 3.57 3.16 2.70 2.50 2.34 1.93 1.70 1.68 1.65 1.53 1.37 1.31 1.31 1.25 1.18 1.17 1.16 1.13 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 S S S S S S S S S P:z P:x P:x P:y S S P:z P:x S S S P:x P:x S P:y S P:y -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -5.048 -7.353 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -15.871 -6.581 -6.581 -5.048 -5.048 -15.871 -7.353 -6.581 -5.048 2.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 2.00 1.00 1.00 0.67 0.67 2.00 1.00 1.00 0.67 183 369 368 371 182 370 184 365 367 182 83 184 182 366 381 183 90 173 380 386 92 183 174 83 387 183 C H H H C H C H H C N C C H H C C C H H C C C N H C -16.604 2.00 938 A 9.75 8.22 7.27 5.97 5.42 4.46 3.74 3.31 3.14 3.11 3.07 2.73 2.66 1.97 1.94 -1.80 1.58 1.53 -1.51 1.43 1.39 1.18 1.16 1.05 1.02 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 2 1 S S S S S S P:y S S S P:y P:y P:y P:z P:y P:y P:x S P:y S S S S S S -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -15.871 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -7.353 5.519 -7.353 -6.581 5.519 -6.581 -6.581 -15.871 -15.871 -15.871 -6.581 2.00 1.00 1.00 1.00 2.00 1.00 0.67 2.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.00 1.00 1.00 0.00 1.00 1.00 2.00 2.00 2.00 1.00 141 232 231 312 140 313 141 142 239 241 142 103 140 140 85 141 85 240 140 311 316 143 147 144 307 C H H H C H C C H H C C C C N C N H C H H C C C H -16.564 2.00 939 A 6.18 5.08 4.02 3.75 3.63 3.44 3.39 2.97 2.94 2.65 2.64 2.21 2.20 2.04 1.89 1.88 1.86 1.77 1.77 1.73 1.67 1.64 1.59 1.58 1.56 1.54 1.51 1.44 1.40 1.40 1.35 1.33 1.31 1.11 2 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 S S S S S P:z S S S S S S P:x S S S S S P:y S S S S S S S P:y S P:z P:z S S S S -15.871 -6.581 -6.581 -6.581 -6.581 -5.048 -15.871 -15.871 -6.581 -6.581 -15.871 -15.871 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -15.871 -6.581 -6.581 -6.581 2.00 1.00 1.00 1.00 1.00 0.67 2.00 2.00 1.00 1.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 2.00 2.00 2.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 2.00 1.00 1.00 1.00 135 272 275 284 273 134 126 134 292 271 136 131 96 287 269 206 286 285 125 125 94 127 279 212 277 290 136 270 135 131 132 291 274 278 C H H H H C C C H H C C C H H H H H C C C C H H H H C H C C C H H H -16.559 2.00 940 A 5.29 4.31 4.24 3.79 3.72 3.33 3.33 3.31 3.19 3.12 3.11 3.02 2.89 2.82 2.78 2.69 2.67 2.60 2.38 2.26 2.04 1.97 1.79 1.67 1.63 1.51 1.28 1.16 1.15 1.14 -1.11 1.11 1.04 1.03 1.01 1 1 2 1 1 1 2 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 2 1 S S S P:x S S S S S P:x S S S S S S S P:y S P:x S P:y S S P:y S S S S S P:x S S S S -6.581 -6.581 -15.871 -5.048 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -6.581 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -15.871 -6.581 -6.581 -15.871 5.519 -15.871 -6.581 -15.871 -6.581 1.00 1.00 2.00 0.67 1.00 1.00 2.00 1.00 1.00 0.67 1.00 2.00 2.00 2.00 1.00 1.00 2.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 2.00 1.00 1.00 2.00 0.00 2.00 1.00 2.00 1.00 335 334 155 155 329 320 159 340 325 110 322 156 110 153 218 323 158 158 321 156 328 109 338 339 159 332 154 221 333 109 155 152 317 160 318 H H C C H H C H H C H C C C H H C C H C H C H H C H C H H C C C H C H -16.551 2.00 941 A 7.82 6.38 4.65 4.39 4.02 3.95 3.44 3.42 2.97 2.82 2.55 2.40 2.21 2.11 1.87 1.85 1.79 1.78 1.63 1.62 1.59 1.43 1.42 1.39 1.35 1.28 1.26 1.15 1.14 1.09 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 S S S S S S S S S S S S P:x P:y S S P:y S S S S P:x S S P:z S P:x S S P:x -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -15.871 -6.581 -15.871 -5.048 -6.581 -6.581 -5.048 -15.871 -5.048 -6.581 -6.581 -5.048 2.00 1.00 1.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 2.00 1.00 2.00 0.67 1.00 1.00 0.67 2.00 0.67 1.00 1.00 0.67 162 185 364 358 171 161 163 192 345 344 359 191 161 161 352 193 105 357 170 346 172 162 342 341 105 168 171 363 361 170 C H H H C C C H H H H H C C H H C H C H C C H H C C C H H C -16.484 2.00 942 A 8.64 7.13 5.27 4.83 4.68 3.65 3.60 3.57 3.57 3.27 2.73 2.65 2.47 2.30 2.02 2.01 1.92 1.88 1.58 1.56 1.27 1.26 1.17 1.16 1.10 1.08 1.03 1.02 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 S S S S S S S S P:z P:x S S S P:x S P:y S S S S S P:z P:y S S P:y P:x P:z -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -15.871 -5.048 -5.048 -6.581 -6.581 -6.581 -7.353 -6.581 -5.048 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 -6.581 -15.871 -5.048 -5.048 -5.048 2.00 1.00 1.00 1.00 2.00 2.00 1.00 2.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 2.00 1.00 0.67 0.67 1.00 2.00 0.67 0.67 0.67 177 389 388 382 176 178 395 180 176 91 391 397 390 83 383 178 396 376 384 179 399 177 177 400 181 92 181 92 C H H H C C H C C C H H H N H C H H H C H C C H C C C C -16.481 2.00 943 A 7.30 6.18 5.40 4.77 4.72 3.52 3.32 3.22 2.88 2.81 2.39 2.37 2.32 1.91 1.88 1.83 1.78 1.76 1.72 1.68 1.67 1.58 1.56 1.56 1.48 1.44 1.33 1.25 1.25 1.14 1.12 1.08 1.06 2 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S S S S S S S S S P:z S S S P:x S P:x S S S P:x S P:z S S P:y S P:x S S S P:y S P:z -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -15.871 -6.581 -5.048 -15.871 -5.048 -15.871 -15.871 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -7.353 -6.581 -5.048 -6.581 -15.871 -6.581 -5.048 -6.581 -5.048 2.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 0.67 1.00 2.00 1.00 0.67 2.00 0.67 2.00 2.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 2.00 1.00 0.67 1.00 0.67 132 290 291 135 131 284 272 273 285 131 209 133 210 96 134 133 129 136 271 94 207 132 269 278 88 288 132 208 128 211 136 289 134 C H H C C H H H H C H C H C C C C C H C H C H H N H C H C H C H C -16.475 2.00 944 A 8.22 7.72 5.79 5.53 4.74 4.73 3.32 3.25 3.10 2.55 2.43 2.22 2.19 2.15 1.85 1.67 1.64 1.51 1.49 1.40 1.40 1.39 1.30 1.28 1.26 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 S S S S P:y S S S S S P:z S S S P:x P:z S S S P:z S P:y P:y S S -6.581 -15.871 -6.581 -15.871 -7.353 -6.581 -6.581 -6.581 -15.871 -15.871 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -15.871 -5.048 -6.581 -5.048 -5.048 -6.581 -15.871 1.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 2.00 0.67 1.00 0.67 0.67 1.00 2.00 255 114 248 113 84 256 265 247 115 117 93 263 198 262 113 99 199 264 116 114 249 114 115 246 93 H C H C N H H H C C C H H H C C H H C C H C C H C -16.451 2.00 945 A 7.04 4.22 3.57 3.42 3.41 3.09 2.73 2.72 2.71 2.68 2.42 2.34 2.29 2.15 2.14 2.04 2.00 1.99 1.99 1.96 1.85 1.74 1.74 1.69 1.58 1.57 1.53 1.51 1.51 1.39 1.34 1.31 1.22 1.15 1.09 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 S S P:x S S P:x S S S S P:x P:y S S S S S S P:x S P:y S S S S S S S S P:y P:y P:z S P:z P:y -6.581 -6.581 -5.048 -15.871 -6.581 -5.048 -15.871 -15.871 -6.581 -6.581 -5.048 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -5.048 -21.259 -5.048 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -15.871 -5.048 -5.048 -5.048 -6.581 -7.353 -5.048 1.00 1.00 0.67 2.00 1.00 0.67 2.00 2.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.67 2.00 0.67 2.00 1.00 1.00 1.00 2.00 1.00 2.00 2.00 0.67 0.67 0.67 1.00 1.00 0.67 348 346 106 170 362 170 167 106 356 352 107 86 345 354 347 358 355 168 171 86 105 107 185 363 344 171 357 161 162 168 167 106 349 86 161 H H C C H C C C H H C N H H H H H C C N C C H H H C H C C C C C H N C -16.434 2.00 946 A 6.31 5.34 4.06 3.78 3.73 3.03 2.94 2.83 2.72 2.60 2.49 2.45 2.34 2.20 2.20 2.16 2.10 1.96 1.89 1.75 1.70 1.62 1.49 1.47 1.36 1.29 1.29 1.09 1.01 2 1 1 2 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S P:y S S P:y S P:y P:z P:x S S P:y S S P:z -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -5.048 -6.581 -6.581 -5.048 -15.871 -5.048 -7.353 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 2.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 0.67 1.00 1.00 0.67 2.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 150 220 219 149 336 321 159 323 158 320 322 227 338 151 153 151 333 229 158 152 159 87 149 337 339 150 327 228 111 C H H C H H C H C H H H H C C C H H C C C N C H H C H H C -16.430 2.00 947 A 6.28 5.74 4.96 4.31 3.62 3.48 2.92 2.64 2.63 2.61 2.44 2.38 2.03 2.01 2.00 1.91 1.77 1.69 1.67 1.65 1.60 1.59 1.55 1.43 1.31 1.27 1.25 1.24 1.23 1.17 1.17 1.14 1.05 1.02 1.00 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 2 S S S S S S S S S S P:z P:z P:y S P:x S S P:x S S S S S S S P:x S S P:z S S S S S S -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 -5.048 -15.871 -5.048 -6.581 -15.871 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -5.048 -6.581 -15.871 -5.048 -6.581 -15.871 -6.581 -6.581 -15.871 -15.871 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 0.67 0.67 0.67 2.00 0.67 1.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.67 1.00 2.00 0.67 1.00 2.00 1.00 1.00 2.00 2.00 180 391 384 179 385 390 400 383 181 378 179 92 179 174 91 399 177 181 376 389 387 380 382 398 92 176 377 176 180 386 91 370 395 90 178 C H H C H H H H C H C C C C C H C C H H H H H H C C H C C H C H H C C -16.372 2.00 948 A 10.77 9.42 6.97 6.67 6.59 4.57 4.26 4.17 3.96 3.18 2.21 2.08 2.03 1.99 1.95 1.85 1.80 1.48 1.10 1.00 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:x S S S S P:z P:x S P:x P:y P:y P:y S P:y -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -7.353 2.00 1.00 2.00 1.00 1.00 1.00 0.67 2.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 165 186 164 187 361 194 164 166 360 195 196 166 107 355 165 166 107 165 354 86 C H C H H H C C H H H C C H C C C C H N -16.279 2.00 949 A 5.18 4.92 4.85 4.03 3.62 3.53 3.41 3.40 3.34 3.30 3.10 3.07 2.90 2.72 2.69 2.40 2.38 2.17 1.99 1.85 1.74 1.60 1.49 1.49 1.36 1.35 1.34 1.30 1.22 1.21 1.20 1.11 1.07 1.07 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 S P:x S S P:x S P:x S S S S S S S S S P:x S S S S S S S P:x P:z S S P:z P:z P:z S P:y S -6.581 -5.048 -6.581 -6.581 -5.048 -15.871 -5.048 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -15.871 -5.048 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -21.259 -5.048 -5.048 -6.581 -15.871 -5.048 -5.048 -5.048 -15.871 -5.048 -6.581 1.00 0.67 1.00 1.00 0.67 2.00 0.67 1.00 1.00 2.00 1.00 1.00 1.00 2.00 2.00 2.00 0.67 2.00 1.00 1.00 1.00 1.00 1.00 2.00 0.67 0.67 1.00 2.00 0.67 0.67 0.67 2.00 0.67 1.00 327 111 333 338 108 152 149 336 331 153 330 337 220 111 149 150 152 108 332 221 339 328 227 87 110 153 326 154 108 154 152 151 151 219 H C H H C C C H H C H H H C C C C C H H H H H N C C H C C C C C C H -16.258 2.00 950 A 4.10 4.01 3.78 3.72 3.51 3.41 3.03 3.00 2.77 2.64 2.53 2.40 2.39 2.22 2.10 2.03 2.02 2.01 1.94 1.93 1.88 1.80 1.79 1.65 1.60 1.51 1.48 1.43 1.43 1.41 1.31 1.25 1.22 1.18 1.16 1.14 1.08 1.06 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S S S S S P:y S S S S S P:y S S P:x S S S S S P:z S S S S P:x P:x P:x P:z P:y P:x S -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -15.871 -15.871 -6.581 -5.048 -21.259 -6.581 -5.048 -15.871 -6.581 -15.871 -15.871 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -15.871 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 2.00 2.00 1.00 0.67 2.00 1.00 0.67 2.00 1.00 2.00 2.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 97 117 198 250 249 116 258 254 261 259 262 99 251 199 122 119 268 97 84 242 116 123 197 118 98 253 97 257 246 260 252 122 99 123 118 119 119 99 C C H H H C H H H H H C H H C C H C N H C C H C C H C H H H H C C C C C C C -16.127 2.00 951 A 4.11 4.00 3.76 3.61 3.26 2.94 2.91 2.62 2.59 2.38 2.30 2.26 2.14 2.12 2.07 1.95 1.94 1.90 1.88 1.85 1.75 1.70 1.64 1.61 1.60 1.56 1.54 1.37 1.36 1.35 1.28 1.22 1.21 1.21 1.15 1.14 1.05 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 S S S S S P:x S S S S S S S S S S P:z P:z S P:y S S P:z S S S P:x P:x S P:y S S S P:z S S S -15.871 -6.581 -15.871 -6.581 -6.581 -7.353 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -21.259 -6.581 -15.871 -5.048 -5.048 -6.581 -5.048 -15.871 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -15.871 -6.581 -15.871 -5.048 -15.871 -6.581 -15.871 2.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 0.67 0.67 1.00 0.67 2.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 2.00 1.00 2.00 0.67 2.00 1.00 2.00 126 286 125 292 283 88 128 277 206 289 208 207 288 88 278 112 94 96 275 125 129 281 95 287 212 282 129 128 276 126 96 213 95 127 127 280 134 C H C H H N C H H H H H H N H C C C H C C H C H H H C C H C C H C C C H C -16.092 2.00 952 A 4.81 4.57 4.47 4.34 4.10 4.01 3.52 3.41 3.01 3.01 2.68 2.40 2.32 2.13 2.00 1.94 1.92 1.88 1.77 1.76 1.75 1.68 1.61 1.57 1.51 1.41 1.31 1.23 1.21 1.15 1.02 1.01 1 2 1 1 1 1 2 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 S S S S S P:x S S S S S S S S S S S S S P:x S P:x P:z S S P:z S P:z P:z P:x P:y P:y -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -15.871 -6.581 -15.871 -6.581 -21.259 -6.581 -5.048 -6.581 -5.048 -5.048 -15.871 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 1.00 2.00 1.00 1.00 1.00 0.67 2.00 1.00 1.00 2.00 1.00 2.00 1.00 2.00 1.00 2.00 1.00 2.00 1.00 0.67 1.00 0.67 0.67 2.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 301 146 296 298 300 101 147 299 310 101 305 143 316 144 294 102 230 85 297 146 311 102 144 148 306 146 304 143 147 148 101 146 H C H H H C C H H C H C H C H C H N H C H C C C H C H C C C C C -15.328 2.00 953 A 7.77 7.33 6.34 6.07 5.85 5.82 5.52 4.72 4.58 3.32 2.94 2.40 2.29 2.13 1.82 1.71 1.70 1.64 1.63 1.54 1.49 1.42 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x S S S P:x S P:y P:x S P:y P:z S P:y P:z S P:x P:y P:z P:y P:x P:z -7.353 -5.048 -5.048 -7.353 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -7.353 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 84 97 99 84 252 250 246 98 253 93 122 259 84 98 261 113 93 247 93 119 116 116 99 122 N C C N H H H C H C C H N C H C C H C C C C C C -15.312 2.00 954 A 18.39 8.15 6.91 5.32 5.09 4.86 4.48 3.98 3.81 2.73 2.41 2.11 1.97 1.83 1.83 1.81 1.72 1.52 1.45 1.41 1.26 1.24 1.20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:z P:z P:x S P:z S S P:x S P:x P:z S P:x P:z S P:x P:y S P:y P:z S S P:x -7.353 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -7.353 -5.048 -6.581 -15.871 -5.048 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 2.00 0.67 87 110 109 326 108 328 324 158 330 111 111 322 108 155 329 149 111 325 87 150 219 111 152 N C C H C H H C H C C H C C H C C H N C H C C -15.302 2.00 955 A 17.35 6.58 6.21 6.00 5.94 5.42 5.23 4.36 2.81 2.72 2.42 2.15 2.08 2.06 2.01 2.00 1.94 1.93 1.71 1.27 1.25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y S P:x S P:y S S P:x P:y P:x P:y P:x P:y P:x P:z P:x S P:x S S -7.353 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -7.353 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 85 100 304 101 300 102 303 306 103 137 140 101 85 143 102 103 146 310 143 308 313 N C H C H C H H C C C C N C C C C H C H H -15.288 2.00 956 A 13.80 6.88 6.56 5.89 5.30 5.10 5.09 4.46 3.86 3.79 3.14 2.71 2.55 2.07 1.94 1.78 1.70 1.37 1.36 1.28 1.10 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 P:y P:z S P:y P:y S S S P:x P:x P:y P:x S P:z P:z P:x P:z S P:x S S P:x -7.353 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -7.353 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -15.871 -5.048 -6.581 -15.871 -5.048 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 2.00 0.67 1.00 2.00 0.67 88 96 282 95 94 277 280 278 88 112 112 128 289 112 128 134 94 112 135 279 96 131 N C H C C H H H N C C C H C C C C C C H C C -15.161 2.00 957 A 21.11 8.06 4.86 4.73 4.69 4.05 3.69 3.33 2.38 1.99 1.99 1.98 1.83 1.81 1.80 1.60 1.55 1.39 1.30 1.27 1.23 1.18 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:y P:y S P:y S P:x S P:x S P:y P:z P:y P:z P:y S P:y S S S P:x S P:x P:x -7.353 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -7.353 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -15.871 -5.048 -5.048 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 2.00 0.67 0.67 87 111 325 109 331 110 327 108 329 108 108 153 87 149 330 110 339 218 328 152 156 109 158 N C H C H C H C H C C C N C H C H H H C C C C -15.093 2.00 958 A 16.42 6.46 5.36 4.88 4.69 4.45 4.39 4.07 3.43 3.19 2.54 2.37 2.10 1.99 1.60 1.45 1.45 1.35 1.32 1.13 1.08 1.08 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 P:z P:x S S P:y S S P:y P:y P:x P:z P:x P:y P:x S P:z S S P:z P:y S P:x P:z P:y -7.353 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -15.871 -5.048 -6.581 -6.581 -5.048 -5.048 -15.871 -5.048 -5.048 -5.048 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 1.00 1.00 0.67 0.67 2.00 0.67 0.67 0.67 86 105 352 349 107 355 351 86 106 106 104 107 104 164 106 161 361 354 107 161 171 170 164 105 N C H H C H H N C C C C C C C C H H C C C C C C -14.927 2.00 959 A 11.77 6.91 6.86 6.09 5.41 4.41 4.02 3.54 3.16 2.91 2.87 2.82 2.73 2.46 2.17 2.12 1.94 1.77 1.60 1.48 1.40 1.29 1.21 1.11 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 P:y S P:y P:y P:z P:z P:y P:z S S S S P:z P:z S P:x S P:y S S P:z P:x P:y S P:x -7.353 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -7.353 -6.581 -7.353 -15.871 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -15.871 -5.048 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 2.00 0.67 1.00 1.00 0.67 0.67 0.67 2.00 0.67 83 376 92 91 91 90 176 179 382 373 374 379 89 83 384 83 92 89 372 378 180 176 90 91 179 N H C C C C C C H H H H C N H N C C H H C C C C C -14.835 2.00 960 A 11.22 6.46 5.90 5.14 4.65 4.03 3.86 3.28 3.11 2.74 2.66 2.40 2.23 2.18 1.99 1.95 1.69 1.43 1.40 1.38 1.36 1.32 1.23 1.23 1.18 1.14 1.02 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:z P:y S P:z S S S S P:z P:y P:x P:z S S P:y P:y P:z S S S P:x S P:z S P:y P:y -7.353 -5.048 -5.048 -5.048 -5.048 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -15.871 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 2.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 86 107 104 106 106 354 86 348 350 358 349 170 161 167 164 360 105 165 164 161 353 347 359 107 351 105 344 170 162 N C C C C H N H H H H C C C C H C C C C H H H C H C H C C -14.810 2.00 961 A 1.97 1.86 1.70 1.63 1.60 1.53 1.50 1.47 1.44 1.43 1.40 1.40 1.39 1.33 1.32 1.29 1.28 1.24 1.22 1.22 1.21 1.15 1.12 1.11 1.11 1.08 1.08 1.06 1.04 1.03 1 3 3 1 1 1 1 1 1 3 1 1 3 1 1 1 1 1 1 1 3 1 1 1 1 1 1 3 1 3 P:x D:yz D:yz P:x P:x P:z P:y P:z P:z D:yz P:y P:x D:yz P:z P:y P:z P:z P:z P:z P:x D:x2-y2 P:x P:y P:x P:z P:z P:y D:yz P:y D:xz -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 29 11 15 32 38 42 27 33 64 17 30 63 6 44 28 62 31 34 36 45 3 66 35 70 39 41 67 20 61 9 O W W O O O O O O W O O W O O O O O O O W O O O O O O W O W -14.750 2.00 962 A 5.13 5.11 5.08 4.31 3.20 2.71 2.48 2.45 2.38 2.32 2.18 2.17 2.14 2.09 1.94 1.86 1.78 1.60 1.20 1.19 1.13 1.11 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 3 3 1 3 1 3 P:z P:y P:z P:z P:y P:y P:z P:z P:y P:x P:x P:x P:z P:z P:y D:yz P:z P:y D:yz D:yz P:y D:yz P:x D:z2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80 62 28 34 41 34 41 44 64 30 26 72 43 26 60 60 11 42 44 20 18 42 9 60 20 O O O O O O O O O O O O O O O W O O W W O W O W -14.745 2.00 963 A 4.27 4.00 3.83 3.76 3.24 3.20 3.12 3.03 2.85 2.63 2.54 2.35 2.20 2.10 2.02 1.83 1.75 1.71 1.50 1.40 1.31 1.29 1.22 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 3 P:z P:z P:z P:z P:y P:z P:y P:z P:y P:z P:y P:y P:x P:y P:x P:x P:z P:y P:z P:y P:y P:y D:yz P:z D:yz -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 33 31 36 39 65 42 67 64 30 44 36 39 40 42 71 25 59 44 25 37 69 59 6 69 13 O O O O O O O O O O O O O O O O O O O O O O W O W -14.744 2.00 964 A 5.11 4.93 4.08 4.04 3.88 3.83 3.76 3.68 2.98 2.96 2.81 2.75 2.45 2.39 1.84 1.82 1.77 1.71 1.66 1.42 1.27 1.24 1.23 1.21 1.17 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 3 1 1 3 3 3 3 P:x P:x P:x P:x P:x P:x P:y P:y P:x P:x P:y P:y P:z P:z D:yz P:z P:z P:y P:y D:x2-y2 P:y P:y D:x2-y2 D:xz D:xy D:xy -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 0.80 0.80 29 63 32 66 70 38 61 27 45 73 35 68 61 27 15 35 68 66 32 4 45 73 3 9 18 8 O O O O O O O O O O O O O O W O O O O W O O W W W W -14.718 2.00 965 A 8.26 8.22 5.20 4.81 4.61 4.27 3.55 3.50 3.16 3.13 2.96 2.93 2.58 2.35 2.17 2.05 2.04 1.92 1.91 1.68 1.38 1.37 1.33 1.20 1.19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 P:z P:x P:z S P:z S S P:z P:x P:x P:y P:x P:x P:y S P:y P:y S S S S P:z S S S -7.353 -7.353 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -7.353 -5.048 -6.581 -6.581 -15.871 -15.871 -5.048 -6.581 -6.581 -6.581 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 2.00 2.00 0.67 1.00 1.00 1.00 88 88 112 279 94 283 281 95 112 95 94 134 125 131 276 88 96 274 275 96 94 125 285 287 282 N N C H C H H C C C C C C C H N C H H C C C H H H -14.687 2.00 966 A 8.06 8.00 7.97 7.60 6.90 4.65 4.55 3.62 2.98 2.91 2.20 1.88 1.71 1.67 1.58 1.58 1.52 1.51 1.51 1.45 1.39 1.39 1.27 1.12 1.09 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 P:y P:x P:x P:z S P:x S P:x S S P:z P:z S P:z P:y P:x P:y P:x S P:y S S P:x P:y S -7.353 -5.048 -7.353 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -7.353 -15.871 -5.048 -5.048 -5.048 -5.048 -5.048 -15.871 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 2.00 0.67 0.67 0.67 0.67 0.67 2.00 0.67 1.00 1.00 0.67 0.67 1.00 85 103 85 101 307 140 301 137 305 313 102 85 100 103 140 141 102 100 103 146 309 308 102 147 297 N C N C H C H C H H C N C C C C C C C C H H C C H -14.683 2.00 967 A 8.06 6.69 5.44 3.99 3.58 3.12 3.08 3.02 2.68 2.55 2.52 2.50 2.43 2.17 2.15 2.14 2.02 1.92 1.90 1.80 1.80 1.78 1.53 1.46 1.35 1.31 1.27 1.16 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 P:x P:x P:y S P:z P:y S P:y P:x P:z S S P:z P:y S S P:z S P:z P:z S S P:x P:z S S S S S -7.353 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -7.353 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -7.353 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -15.871 -15.871 -6.581 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 2.00 2.00 1.00 83 92 90 378 92 182 372 83 176 179 379 370 182 91 377 373 89 368 183 83 383 384 179 90 374 385 90 91 382 N C C H C C H N C C H H C C H H C H C N H H C C H H C C H -14.661 2.00 968 A 14.75 7.06 5.10 4.67 4.38 4.31 4.04 3.91 3.61 3.06 2.74 2.29 2.21 2.19 1.93 1.56 1.24 1.19 1.15 1.15 1.12 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 P:x P:x P:z S S P:x S P:y S S P:z P:y P:y P:z S P:z P:z P:x S P:y P:x P:y -7.353 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -7.353 -5.048 -15.871 -7.353 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 2.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 84 99 97 245 251 93 262 116 254 249 98 117 84 116 99 84 117 98 259 122 116 99 N C C H H C H C H H C C N C C N C C H C C C -14.633 2.00 969 A 3.63 3.18 3.04 2.90 2.66 2.66 2.53 2.35 2.34 2.19 2.11 1.91 1.76 1.55 1.44 1.25 1.21 1.19 1.13 1.12 1.12 1.11 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:y P:x P:y P:x P:y P:x P:y P:z P:z P:z P:z P:y P:y P:z P:y P:z P:z P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 63 29 70 66 38 61 32 27 73 68 45 35 61 27 68 35 66 28 64 30 62 31 34 32 O O O O O O O O O O O O O O O O O O O O O O O O -14.576 2.00 970 A 10.47 8.97 6.24 5.72 3.74 3.54 3.45 3.04 2.93 2.84 2.77 2.77 1.93 1.66 1.37 1.02 1.02 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 3 3 P:z P:z P:y P:y P:y P:x P:x P:z P:z P:z P:y P:z P:y P:y P:x D:x2-y2 P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.658 -9.955 -5.658 -5.658 -5.658 -9.955 -4.382 2.910 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.00 1.33 0.80 0.00 24 58 24 58 55 22 56 21 57 1 23 2 1 2 23 5 1 O O O O O O O O O P O P P P O W P -14.507 2.00 971 A 8.97 8.03 5.74 4.74 3.77 3.55 3.00 2.86 2.23 2.06 2.04 1.78 1.41 1.23 1.22 1.08 1.07 1 1 1 1 1 1 1 1 1 3 1 3 2 3 3 1 2 P:z P:z P:y P:y P:y P:x P:x P:z P:z P:z P:y P:z P:z P:y P:y P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 2.910 -9.955 2.910 -5.658 2.910 2.910 -9.955 -5.658 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 0.00 1.00 0.00 0.00 1.33 1.00 58 24 58 24 55 56 22 57 21 2 23 1 2 2 1 23 1 O O O O O O O O O P O P P P P O P -14.403 2.00 972 A 6.59 6.52 4.19 4.17 4.15 4.00 3.41 2.62 2.57 2.51 2.29 2.17 2.02 1.99 1.98 1.87 1.87 1.81 1.80 1.40 1.35 1.18 1.17 1.06 1.01 1 1 1 1 1 1 1 3 1 1 1 1 1 3 1 3 1 1 3 3 1 1 1 3 1 P:z P:z P:y P:z P:y P:y P:z D:yz P:z P:y P:y P:z P:y D:yz P:x D:yz P:z P:z D:yz D:z2 P:z P:z P:y D:yz P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 34 41 28 62 34 41 44 11 64 30 44 26 60 18 26 9 39 60 20 20 42 31 39 3 65 O O O O O O O W O O O O O W O W O O W W O O O W O -14.396 2.00 973 A 6.90 5.82 4.64 4.57 4.33 4.08 3.94 3.82 3.50 3.41 3.34 3.05 2.36 2.24 2.12 2.11 2.05 2.04 1.98 1.88 1.87 1.79 1.67 1.50 1.45 1.36 1.21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z S S P:z S P:x P:z P:z S P:y P:x P:z P:x P:y P:y S S P:x P:x P:x S P:x P:z P:y P:z P:y -7.353 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -7.353 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 84 97 257 247 119 249 98 99 84 254 93 113 113 122 97 98 246 252 93 99 119 259 97 120 119 116 122 N C H H C H C C N H C C C C C C H H C C C H C C C C C -14.394 2.00 974 A 6.70 4.93 4.86 4.77 4.27 3.80 3.62 3.11 3.06 2.92 2.67 2.61 1.87 1.82 1.72 1.69 1.64 1.51 1.50 1.45 1.33 1.21 1.16 1.12 1.09 1.00 1 1 1 1 1 1 1 1 1 1 3 1 3 3 1 1 1 1 3 1 3 3 3 1 1 3 P:z P:z P:z P:z P:y P:z P:y P:y P:y P:y D:yz P:z D:yz D:yz P:z P:y P:z P:y D:z2 P:x D:yz D:yz D:yz P:z P:x D:z2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.33 0.80 36 39 42 33 36 31 67 42 39 65 15 44 6 17 59 44 64 30 6 25 13 4 8 25 67 4 O O O O O O O O O O W O W W O O O O W O W W W O O W -14.364 2.00 975 A 3.76 3.69 3.64 3.52 3.25 3.15 2.57 2.45 2.40 2.34 2.26 2.25 2.19 2.12 2.06 1.98 1.98 1.82 1.74 1.72 1.46 1.45 1.16 1.06 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:y P:z P:y P:z P:y P:y P:y P:y P:y P:y P:y P:z P:y P:z P:z P:z P:z P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 39 36 44 41 42 34 31 39 33 36 64 44 42 30 41 34 65 28 62 67 58 24 59 60 26 60 O O O O O O O O O O O O O O O O O O O O O O O O O O -14.351 2.00 976 A 17.01 7.14 5.60 4.72 4.68 4.03 4.02 3.89 2.80 2.40 2.19 2.14 2.12 1.95 1.89 1.68 1.55 1.44 1.43 1.43 1.30 1.15 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:x P:y P:x S S P:z S P:x P:y P:z S P:x P:z S P:z P:y P:x P:z P:y S P:y S P:x P:z -7.353 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -15.871 -5.048 -5.048 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 2.00 0.67 0.67 86 105 167 353 357 104 350 104 167 107 347 170 161 363 105 164 162 170 106 360 161 104 168 106 N C C H H C H C C C H C C H C C C C C H C C C C -14.286 2.00 977 A 7.08 5.34 5.19 4.35 3.34 3.05 2.29 2.07 1.92 1.84 1.71 1.55 1.55 1.52 1.26 1.21 1.19 1.06 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 3 P:x P:z P:y P:x P:z P:z P:x P:x S P:x P:x P:x P:z P:x S P:y P:x P:x -9.955 -7.353 -9.955 -9.955 -5.048 -9.955 -5.658 -7.353 -6.581 -5.048 -9.955 -5.658 -5.048 -5.048 -6.581 -9.955 -9.955 2.910 1.33 1.00 1.33 1.33 0.67 1.33 1.00 1.00 1.00 0.67 1.33 1.00 0.67 0.67 1.00 1.33 1.33 0.00 22 83 21 56 173 55 1 83 380 89 24 2 89 91 377 55 58 1 O N O O C O P N H C O P C C H O O P -14.275 2.00 978 A 7.97 5.08 3.98 3.39 3.12 3.08 3.00 2.37 2.36 2.12 2.01 1.54 1.48 1.45 1.41 1.35 1.35 1.27 1.24 1.03 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:z P:z P:y P:x S P:z P:x P:z P:x P:x S P:x S P:x P:x S P:z S P:y P:y P:y P:z -7.353 -5.048 -9.955 -7.353 -6.581 -9.955 -5.048 -5.048 -5.048 -9.955 -6.581 -9.955 -6.581 -9.955 -9.955 -6.581 -5.048 -6.581 -9.955 -5.048 -5.658 -5.048 1.00 0.67 1.33 1.00 1.00 1.33 0.67 0.67 0.67 1.33 1.00 1.33 1.00 1.33 1.33 1.00 0.67 1.00 1.33 0.67 1.00 0.67 83 173 21 83 380 55 89 89 91 57 377 56 374 22 23 375 174 387 55 91 2 91 N C O N H O C C C O H O H O O H C H O C P C -14.271 2.00 979 A 10.13 8.36 7.68 7.59 5.80 4.38 4.00 3.84 3.37 2.73 2.53 2.23 1.83 1.79 1.51 1.45 1.42 1.32 1.30 1.26 1.10 1.06 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 P:x P:y P:z P:x P:z S S S P:y P:y P:x S P:y P:x P:z S P:x P:x S P:x P:z P:y P:y P:z -7.353 -5.048 -7.353 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -15.871 -5.048 -5.048 -5.048 -5.048 -5.048 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 2.00 0.67 0.67 0.67 0.67 0.67 88 96 88 95 125 281 276 287 134 112 128 289 131 94 135 285 127 129 95 131 128 125 128 126 N C N C C H H H C C C H C C C H C C C C C C C C -14.263 2.00 980 A 6.22 6.20 3.66 3.19 2.73 2.58 2.56 2.14 2.01 1.58 1.54 1.54 1.45 1.36 1.24 1.12 1.11 1.05 1.04 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 2 P:z P:y P:x P:x P:y P:x P:x P:x P:x P:y P:x P:z P:x P:z P:x P:x P:y P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.658 -9.955 -5.658 -7.353 -9.955 -9.955 -5.658 -5.658 -5.658 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.33 1.33 1.00 1.00 1.00 23 57 55 57 56 22 21 56 23 23 1 22 2 83 24 58 2 2 1 O O O O O O O O O O P O P N O O P P P -14.186 2.00 981 A 10.65 9.32 6.63 5.52 4.23 3.97 3.75 3.63 3.24 3.03 2.81 2.44 2.13 2.01 1.83 1.44 1.39 1.37 1.13 1.09 1.07 1.06 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:y P:z S P:x P:x P:y P:y P:z P:y S P:y S S S S P:x P:y P:y P:y S S S P:z P:z -7.353 -5.048 -6.581 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 5.519 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.00 85 100 302 85 143 102 146 137 137 298 138 310 314 308 304 101 147 100 103 296 309 305 102 102 N C H N C C C C C H C H H H H C C C C H H H C C -14.096 2.00 982 A 8.62 7.95 7.01 5.73 3.41 2.56 2.49 2.01 2.01 1.86 1.78 1.56 1.54 1.43 1.26 1.20 1.06 1 1 1 1 1 2 1 1 2 1 1 1 3 1 3 1 1 P:x P:x P:y P:z P:y P:x P:x P:x P:x P:x P:x P:z P:x P:z P:x P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -5.658 -9.955 -9.955 -5.658 -9.955 -9.955 -9.955 2.910 -9.955 2.910 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.33 1.33 0.00 1.33 0.00 1.33 1.33 56 22 21 55 55 2 58 57 1 24 23 56 2 21 1 57 68 O O O O O P O O P O O O P O P O O -14.082 2.00 983 A 6.14 5.54 4.46 4.15 3.89 3.51 2.85 1.88 1.73 1.64 1.61 1.59 1.45 1.45 1.30 1.27 1.25 1.18 1.15 1.07 1.06 1.03 1.03 1.03 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 2 2 2 3 1 1 P:z P:y P:x P:x P:x P:x P:y P:y P:z P:x P:y P:x P:y P:y P:y P:z P:z S P:y P:y S P:x P:z D:x2-y2 P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.658 -9.955 -5.658 -27.198 -5.658 -9.955 -27.198 -5.658 -5.658 -4.382 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 2.00 1.00 1.33 2.00 1.00 1.00 0.80 1.33 1.33 23 57 55 21 57 23 56 23 22 56 22 22 24 21 1 57 1 23 2 58 57 2 2 6 24 58 O O O O O O O O O O O O O O P O P O P O O P P W O O -14.074 2.00 984 A 16.78 4.72 3.78 3.77 3.55 3.44 3.35 3.20 3.14 3.03 2.45 2.36 2.27 1.73 1.59 1.54 1.49 1.44 1.41 1.23 1.17 1.11 1.08 1.05 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 P:x P:z P:x P:y P:y P:x P:z P:x P:x S S S S S P:x P:x P:z S P:z P:x P:y S P:z P:y P:z P:y -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 5.519 5.519 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.00 0.00 87 111 149 110 108 152 109 158 155 334 322 337 332 331 150 156 158 328 155 153 152 325 150 155 109 110 N C C C C C C C C H H H H H C C C H C C C H C C C C -14.063 2.00 985 A 4.77 4.51 3.82 2.91 2.90 2.54 2.43 2.42 2.35 2.35 2.34 2.28 2.26 2.20 2.16 2.14 2.13 1.91 1.80 1.79 1.70 1.69 1.68 1.65 1.62 1.59 1.45 1.09 1.08 1.04 1.02 1.02 1.01 1 1 1 3 1 1 1 1 1 3 1 1 1 3 1 1 3 1 3 1 3 1 1 1 3 1 1 1 1 3 3 3 1 P:x P:x P:z D:x2-y2 P:y P:y P:y P:z P:y D:xy P:z P:z P:y D:xz P:x P:x D:z2 P:x D:xz P:y D:z2 P:z P:y P:z D:xy P:z P:z P:x P:x D:z2 D:yz D:z2 P:z -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 40 71 33 10 67 30 69 64 28 16 31 62 37 19 43 72 5 25 7 65 14 25 59 59 14 69 37 59 26 7 19 19 60 O O O W O O O O O W O O O W O O W O W O W O O O W O O O O W W W O -14.025 2.00 986 A 4.66 4.50 4.31 4.25 3.46 3.31 2.76 2.58 2.32 1.91 1.80 1.75 1.67 1.66 1.62 1.57 1.48 1.39 1.32 1.22 1.21 1.10 1.10 1.05 1.04 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 P:x P:x P:y P:z P:x P:x P:z P:x P:z P:y P:y P:y P:z P:z P:y P:x P:y P:x P:y P:x P:z P:x P:x P:x P:x D:xy D:x2-y2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 43 72 28 62 40 71 60 26 33 67 43 72 26 25 59 25 60 60 26 29 59 56 63 32 66 16 7 O O O O O O O O O O O O O O O O O O O O O O O O O W W -14.024 2.00 987 A 4.95 4.92 4.82 4.66 4.54 3.64 3.12 3.01 1.83 1.55 1.55 1.47 1.45 1.44 1.42 1.41 1.33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:y P:y P:y P:z P:z P:z P:y P:z P:y P:x P:x P:y P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 31 30 64 69 37 65 69 37 33 67 62 27 65 71 28 40 61 O O O O O O O O O O O O O O O O O -14.005 2.00 988 A 7.51 6.89 6.68 5.39 5.11 4.87 4.57 3.64 3.63 3.23 3.16 2.78 2.40 2.12 2.10 1.92 1.63 1.61 1.54 1.47 1.10 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:z P:y P:y S S S S S S P:y S S P:z P:x P:x P:z S P:y -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 -5.048 -7.353 -5.048 -5.048 -6.581 -5.048 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 108 110 152 149 155 109 111 333 329 336 326 335 324 87 337 332 153 87 108 156 330 110 C C C C C C C H H H H H H N H H C N C C H C -13.877 2.00 989 A 10.97 8.33 6.19 4.68 3.88 2.96 2.53 2.16 1.48 1.36 1.34 1.26 1.23 1.20 1.17 1.14 1.08 1.05 1.01 1 1 1 1 1 1 1 1 1 3 3 1 1 3 1 1 1 3 1 P:x P:x P:x P:x P:x P:x P:x P:x P:z D:x2-y2 D:x2-y2 P:z P:y D:xz P:x P:y P:z D:yz P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 29 63 38 70 32 45 66 73 29 3 4 63 61 9 22 66 27 11 71 O O O O O O O O O W W O O W O O O W O -13.872 2.00 990 A 6.79 5.65 4.91 4.47 4.34 3.80 3.52 3.51 2.76 2.43 2.15 1.99 1.76 1.74 1.70 1.66 1.47 1.42 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 P:y P:y P:x P:x P:z P:z P:y P:y P:y P:z P:x P:z P:x P:y P:y P:y D:yz D:xy P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 27 61 32 66 61 27 35 68 32 35 45 68 73 73 66 45 15 8 21 O O O O O O O O O O O O O O O O W W O -13.860 2.00 991 A 6.73 5.76 5.19 4.87 3.26 3.11 2.99 2.92 2.92 2.88 2.86 2.59 2.42 2.41 2.38 2.24 2.19 2.11 2.00 1.99 1.99 1.72 1.61 1.61 1.55 1.30 1.27 1.15 1.13 1.10 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z S S P:z P:z P:y S P:y P:z P:z P:z P:y S S P:x S P:x P:x P:x S S S P:y P:y S P:x S S P:x P:z P:z -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -7.353 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 170 105 346 359 104 171 161 349 86 164 106 170 106 353 345 107 347 168 167 161 355 360 350 171 107 361 106 356 362 165 161 167 C C H H C C C H N C C C C H H C H C C C H H H C C H C H H C C C -13.793 2.00 992 A 12.29 9.65 7.91 6.24 3.16 2.71 2.34 2.14 2.00 1.78 1.38 1.37 1.35 1.34 1.32 1.20 1.14 1.10 1.07 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 3 1 3 1 P:x P:x P:x P:x P:x P:x P:x P:x P:y P:z P:y P:z D:x2-y2 P:y P:y D:xy P:z D:x2-y2 P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 63 29 70 38 66 73 32 45 61 63 27 29 13 66 68 18 27 4 70 O O O O O O O O O O O O W O O W O W O -13.787 2.00 993 A 6.57 6.39 6.30 5.59 4.75 4.37 4.01 3.92 3.64 3.15 3.02 2.62 2.61 2.33 2.21 1.94 1.36 1.28 1.12 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 1 1 P:x P:y P:y P:x P:z P:y P:y P:z P:x P:z P:x P:y P:y P:z P:y P:y D:yz D:xy D:x2-y2 P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 66 61 27 32 61 35 68 27 73 68 45 66 32 35 45 73 15 8 6 73 66 O O O O O O O O O O O O O O O O W W W O O -13.732 2.00 994 A 7.42 6.89 5.72 5.45 4.65 4.33 4.06 3.58 3.03 3.00 2.96 2.87 2.04 1.99 1.87 1.86 1.83 1.66 1.54 1.50 1.40 1.31 1.25 1.21 1.20 1.19 1.19 1.19 1.19 1.12 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S P:y P:y S P:y P:x S S P:z P:z P:y S S S S S S P:z P:z P:x P:y P:y S P:y S S P:x P:y S -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -7.353 -6.581 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 131 134 96 274 94 132 276 95 112 285 284 96 134 128 291 275 279 278 288 290 129 126 94 136 125 206 133 280 282 126 88 277 C C C H C C H C C H H C C C H H H H H H C C C C C H C H H C N H -13.640 2.00 995 A 7.41 7.36 5.81 5.19 4.56 3.35 2.75 2.68 2.36 2.34 2.33 2.31 2.20 2.09 2.00 1.84 1.65 1.54 1.51 1.47 1.36 1.32 1.29 1.26 1.10 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:y S P:x P:y P:x P:z S P:z P:z P:y P:y P:x S P:x P:z P:y P:x P:y P:z P:z S P:z P:x -7.353 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -7.353 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 84 119 258 120 245 93 93 97 116 267 84 114 99 97 99 253 119 113 121 117 122 119 115 266 97 114 N C H C H C C C C H N C C C C H C C C C C C C H C C -13.502 2.00 996 A 8.11 7.31 5.42 5.29 3.65 3.29 3.25 3.07 2.57 2.41 2.40 2.26 1.98 1.98 1.93 1.88 1.77 1.74 1.70 1.58 1.51 1.37 1.35 1.32 1.32 1.24 1.19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:y P:z P:y P:y P:x P:y S P:z S P:x P:y P:x S P:y S P:x S S P:z S S P:z S P:z P:y -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -7.353 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 146 299 101 103 146 100 101 143 301 138 300 85 137 144 298 140 307 148 311 315 101 293 303 146 316 102 147 C H C C C C C C H C H N C C H C H C H H C H H C H C C -13.445 2.00 997 A 2.11 2.01 1.99 1.93 1.77 1.76 1.75 1.71 1.60 1.53 1.49 1.48 1.47 1.43 1.36 1.35 1.34 1.34 1.33 1.32 1.17 1.17 1.17 1.16 1.16 1.13 1.13 1.12 1.06 1.06 1.05 1.03 1.03 1.02 1 1 1 1 1 1 1 1 3 1 1 3 1 3 1 1 1 3 3 1 1 1 3 1 1 1 1 1 1 1 3 1 1 1 P:x P:x P:x P:x P:x P:z P:x P:z D:xz P:y P:z D:z2 P:z D:z2 P:z P:y P:y D:xz D:xy P:z P:y P:y D:z2 P:z P:y P:y P:y P:z P:z P:y D:z2 P:z P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 44 31 30 39 64 66 65 29 4 33 27 9 70 17 45 32 25 12 3 61 36 62 11 32 63 38 42 63 35 40 15 28 73 68 O O O O O O O O W O O W O W O O O W W O O O W O O O O O O O W O O O -13.430 2.00 998 A 6.36 5.78 5.24 4.43 4.19 3.69 3.44 3.10 2.70 2.68 2.66 2.18 2.11 2.04 2.03 1.93 1.92 1.87 1.80 1.76 1.73 1.64 1.59 1.39 1.33 1.29 1.22 1.15 1.13 1.08 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z S S P:y P:x P:y P:z P:y S P:x P:z P:y P:z S P:x S S S S P:z P:y S S S P:x S S P:y P:y P:z -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 174 91 173 383 386 176 176 183 180 179 381 173 89 89 175 376 92 391 380 369 393 179 182 385 375 371 179 377 384 174 184 178 C C C H H C C C C C H C C C C H C H H H H C C H H H C H H C C C -13.394 2.00 999 A 7.54 5.93 5.78 5.42 3.51 3.48 3.39 3.01 2.90 2.56 2.52 2.30 2.30 2.22 2.14 2.10 2.09 2.07 2.00 1.98 1.84 1.70 1.65 1.42 1.39 1.38 1.25 1.20 1.18 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:y S P:x S P:x P:y S S P:y P:z S S P:x S S P:z P:x P:z S P:y S S S P:y S P:y P:z -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -7.353 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 96 135 132 131 290 131 284 134 94 277 275 133 129 273 291 132 272 207 88 136 134 285 134 276 278 269 129 210 128 130 C C C C H C H C C H H C C H H C H H N C C H C H H H C H C C -13.386 2.00 1000 A 10.66 6.26 5.77 3.98 3.42 3.14 2.87 2.84 2.74 2.70 2.64 2.54 2.44 2.38 1.98 1.88 1.65 1.41 1.37 1.31 1.26 1.21 1.19 1.18 1.15 1.13 1.11 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z S S P:y S P:x P:z S P:x P:y S P:z P:y P:x S P:z S S S P:x P:y P:z S S S P:x -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -7.353 -6.581 -7.353 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 161 105 162 358 359 163 353 164 105 185 165 107 352 170 171 86 361 86 344 187 186 168 167 104 193 357 347 167 C C C H H C H C C H C C H C C N H N H H H C C C H H H C -13.342 2.00 1001 A 9.45 7.70 7.07 6.95 5.06 4.87 4.12 4.00 3.50 3.35 3.12 3.09 2.97 2.00 1.86 1.84 1.80 1.72 1.67 1.56 1.53 1.52 1.49 1.45 1.44 1.36 1.33 1.28 1.24 1.16 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:z P:z S S S S S P:y P:z S P:x S S P:y S P:z P:z S S P:x S P:x P:y S P:x P:y P:x P:x S -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 114 122 113 123 93 256 260 197 248 255 115 114 263 122 268 265 124 259 124 115 253 245 114 204 123 123 203 113 98 115 93 261 C C C C C H H H H H C C H C H H C H C C H H C H C C H C C C C H -13.292 2.00 1002 A 11.54 11.02 5.26 5.13 4.26 3.98 3.98 3.27 3.17 2.85 2.83 2.42 2.34 2.14 2.13 1.91 1.75 1.66 1.58 1.43 1.34 1.29 1.19 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y S S S P:z P:y S P:z P:x S P:z P:z P:x S S S P:x P:y P:x S P:x S -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -7.353 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 155 156 149 335 218 340 157 111 334 110 158 337 152 87 159 226 330 224 156 150 109 332 151 323 C C C H H H C C H C C H C N C H H H C C C H C H -13.261 2.00 1003 A 9.11 5.57 4.21 4.19 4.14 3.74 3.73 3.50 3.23 3.06 2.60 2.18 2.16 2.15 2.03 2.00 1.81 1.76 1.73 1.54 1.53 1.51 1.40 1.38 1.28 1.19 1.10 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y S P:x P:y P:y S P:x P:y P:y S P:x P:x P:y P:x P:y S S P:z S P:x P:y P:x S S P:z S -5.048 -5.048 -5.048 -6.581 -5.048 -7.353 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -7.353 -6.581 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 176 179 177 385 182 83 89 382 90 91 92 389 178 173 181 180 183 383 377 91 375 91 179 177 369 398 83 379 C C C H C N C H C C C H C C C C C H H C H C C C H H N H -13.216 2.00 1004 A 6.10 5.73 4.60 3.31 3.11 2.96 2.74 2.58 2.50 2.39 2.30 2.16 2.13 2.00 1.98 1.94 1.66 1.57 1.55 1.53 1.53 1.50 1.47 1.43 1.39 1.35 1.33 1.20 1.20 1.12 1.08 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x S P:x P:x S P:y S S S P:z P:x S P:x S S P:y P:x S S P:y S P:z S S P:y P:y P:y S S P:x -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -7.353 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 140 144 141 230 144 143 316 143 313 303 312 138 145 237 142 310 309 100 85 300 311 145 231 137 232 315 146 137 138 239 308 101 C C C H C C H C H H H C C H C H H C N H H C H C H H C C C H H C -13.171 2.00 1005 A 3.13 2.48 2.37 2.30 2.15 1.85 1.82 1.81 1.80 1.71 1.65 1.62 1.57 1.45 1.43 1.41 1.27 1.23 1.22 1.22 1.21 1.19 1.12 1.10 1.07 1.07 1.02 1 1 1 1 1 1 3 1 1 1 3 3 3 1 1 1 1 1 1 1 1 1 1 3 3 1 1 P:x P:x P:x P:x P:y P:z D:x2-y2 P:z P:z P:y D:xy D:z2 D:xz P:y P:y P:z P:x P:x P:y P:y P:z P:y P:y D:yz D:x2-y2 P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 24 72 43 58 37 69 7 41 34 55 5 16 14 24 58 21 56 28 26 34 60 41 43 9 19 22 40 O O O O O O W O O O W W W O O O O O O O O O O W W O O -13.165 2.00 1006 A 2.27 2.00 1.93 1.73 1.72 1.60 1.53 1.50 1.49 1.48 1.47 1.45 1.43 1.30 1.27 1.21 1.19 1.18 1.15 1.07 1.06 1.04 1.03 1.02 1.02 1.00 1 1 1 3 1 1 1 1 3 1 1 3 1 1 1 1 1 1 1 1 3 1 1 1 1 1 P:y P:z P:x D:z2 P:y P:x P:z P:z D:xz P:y P:y D:xy P:z P:z P:x P:z P:z P:z P:z P:z D:yz P:z P:x P:y P:y P:y -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 0.80 1.33 1.33 1.33 1.33 1.33 69 37 71 10 24 40 24 57 5 23 58 14 44 42 24 39 58 53 116 40 4 36 33 37 44 31 O O O W O O O O W O O W O O O O O O C O W O O O O O -13.160 2.00 1007 A 8.14 4.37 3.67 3.49 3.25 3.01 2.87 2.63 2.54 2.44 2.41 2.35 2.26 2.18 1.97 1.78 1.72 1.71 1.60 1.60 1.37 1.36 1.27 1.24 1.23 1.05 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:z S P:z P:y P:x P:z P:z P:z S S S S P:y S P:y S P:y S P:y S S P:x S P:z S -5.048 -5.048 -5.048 -7.353 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -7.353 -6.581 -6.581 -9.955 -6.581 -5.048 -6.581 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.33 1.00 0.67 1.00 116 120 117 84 261 99 119 118 120 98 119 267 257 266 262 121 253 113 198 93 244 84 258 202 24 246 121 201 C C C N H C C C C C C H H H H C H C H C H N H H O H C H -13.133 2.00 1008 A 6.40 5.62 5.42 5.40 4.70 4.53 4.52 4.48 4.10 4.07 3.51 3.01 2.86 2.80 2.65 2.27 2.25 2.12 2.00 1.83 1.79 1.47 1.41 1.35 1.35 1.30 1.14 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z S P:x P:y S S P:x P:z P:y S P:z S P:y S P:z P:z P:x S S S S P:x P:y P:y P:y P:z P:x P:z -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 95 128 208 126 125 206 280 129 129 129 288 126 207 128 215 127 130 130 213 217 286 289 127 130 132 131 95 125 112 C C H C C H H C C C H C H C H C C C H H H H C C C C C C C -13.119 2.00 1009 A 5.90 4.50 3.69 2.79 2.50 2.40 2.39 2.31 1.90 1.81 1.71 1.51 1.45 1.39 1.37 1.30 1.30 1.24 1.16 1.14 1.14 1.11 1.03 1.01 1 1 1 1 1 1 1 1 1 3 1 1 3 3 1 3 1 1 1 1 1 1 3 1 P:z P:y P:z P:z P:y P:y P:y P:y P:y D:xy P:x P:z D:z2 D:xz P:z D:z2 P:z P:x P:z P:x P:z P:y D:xz P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 33 67 59 25 25 59 58 28 24 19 67 62 5 10 58 14 26 25 60 39 24 60 16 64 O O O O O O O O O W O O W W O W O O O O O O W O -13.115 2.00 1010 A 4.97 4.69 4.12 4.07 3.76 2.82 2.22 2.22 2.07 1.94 1.69 1.53 1.18 1.16 1.13 1.13 1.11 1.07 1.06 1.06 1.05 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 3 1 3 1 3 P:z P:z P:y P:y P:x P:x P:x P:z P:z P:x P:x P:x P:y P:z P:y P:y D:z2 P:z D:z2 P:z D:yz P:z D:yz -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 31 64 65 30 58 24 26 62 28 60 59 25 33 67 60 28 10 26 16 27 18 30 14 O O O O O O O O O O O O O O O O W O W O W O W -13.103 2.00 1011 A 4.83 4.40 4.36 4.33 3.90 3.26 3.19 3.01 2.65 2.45 1.85 1.63 1.61 1.55 1.50 1.28 1.22 1.17 1.13 1.05 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 P:z P:z P:z P:y P:y P:y P:z P:z P:z P:y P:y P:y P:z P:z P:z P:z P:x P:y P:y P:z D:x2-y2 P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 62 64 31 28 30 65 60 26 33 60 67 26 65 59 25 28 26 59 40 30 7 71 O O O O O O O O O O O O O O O O O O O O W O -13.087 2.00 1012 A 9.58 5.02 4.61 4.58 3.97 3.87 3.79 3.23 3.21 2.67 2.63 2.62 2.58 2.42 2.18 2.09 1.99 1.97 1.86 1.79 1.76 1.73 1.69 1.44 1.36 1.28 1.26 1.11 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:z P:z S S S S P:y P:x P:y S P:x S P:z S P:y P:z P:z S P:y S S P:y S S P:z S -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -7.353 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 164 171 171 107 170 354 360 345 344 107 165 170 196 166 347 172 361 164 166 86 342 172 186 341 165 348 346 162 355 C C C C C H H H H C C C H C H C H C C N H C H H C H H C H -13.085 2.00 1013 A 9.15 8.70 5.97 5.04 4.21 3.22 2.96 2.92 2.90 2.58 2.24 2.12 1.77 1.69 1.62 1.54 1.52 1.43 1.38 1.36 1.36 1.28 1.19 1.18 1.13 1.11 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z S S S P:z P:z P:z P:x S P:y P:z S P:y P:z S S S S S P:x S S S P:x P:y -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 93 113 114 116 245 264 247 115 117 99 115 246 97 123 262 118 120 199 255 261 250 197 122 253 256 243 123 120 C C C C H H H C C C C H C C H C C H H H H H C H H H C C -13.050 2.00 1014 A 3.02 2.74 2.65 2.47 2.43 2.31 2.18 2.17 2.13 2.10 2.09 2.07 2.01 1.97 1.92 1.67 1.64 1.53 1.48 1.44 1.42 1.34 1.31 1.25 1.19 1.19 1.16 1.16 1.13 1.04 1.02 1 1 1 1 1 1 1 1 1 1 3 1 3 1 3 1 1 1 3 1 3 3 1 3 1 1 1 1 1 1 1 P:y P:x P:x P:x P:x P:z P:z P:y P:x P:y D:z2 P:z D:xy P:x D:x2-y2 P:z P:y P:y D:yz P:z D:yz D:z2 P:z D:xz P:x P:z P:x P:x P:x P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 40 30 31 37 64 71 43 62 65 72 19 67 10 69 16 59 33 25 5 26 14 7 28 7 26 29 72 25 60 66 70 O O O O O O O O O O W O W O W O O O W O W W O W O O O O O O O -13.042 2.00 1015 A 8.43 6.90 6.28 4.55 4.21 3.24 3.17 3.01 2.99 2.87 2.74 2.44 2.38 2.25 2.22 2.01 2.01 1.97 1.94 1.91 1.89 1.87 1.70 1.67 1.64 1.62 1.57 1.52 1.37 1.22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x S P:x P:y S P:y S S P:z P:x S P:x P:x P:z S P:y S S P:x P:y S S P:y S P:y P:x S -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -7.353 -5.048 -6.581 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 152 149 153 154 338 151 111 331 150 333 336 108 150 220 153 111 149 339 153 228 332 110 152 222 337 108 326 87 158 221 C C C C H C C H C H H C C H C C C H C H H C C H H C H N C H -13.029 2.00 1016 A 5.44 5.22 4.67 3.80 3.19 3.17 2.95 2.78 2.69 2.63 2.55 2.54 2.52 2.44 2.16 2.13 1.88 1.79 1.69 1.49 1.40 1.35 1.35 1.28 1.13 1.12 1.08 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y S S P:z S P:z P:y P:y P:x P:z P:y S S P:x P:x S S P:x P:z P:y P:z P:z S P:y P:z P:y P:z -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -7.353 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 138 138 143 315 314 137 309 144 103 137 145 139 139 316 234 144 102 235 311 85 102 140 142 140 238 141 141 147 143 C C C H H C H C C C C C C H H C C H H N C C C C H C C C C -13.007 2.00 1017 A 2.88 2.68 2.24 2.08 1.76 1.46 1.45 1.43 1.37 1.37 1.32 1.28 1.25 1.23 1.21 1.12 1.09 1.04 1.00 1 1 1 1 1 1 1 1 3 1 1 1 3 1 3 1 1 1 1 P:y P:x P:x P:z P:z P:y P:z P:x D:x2-y2 P:y P:x P:y D:z2 P:z D:z2 P:z P:z P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 60 58 24 26 27 33 29 62 19 63 28 38 9 61 20 28 70 27 37 O O O O O O O O W O O O W O W O O O O -13.002 2.00 1018 A 3.01 2.21 2.14 2.10 2.05 2.03 2.02 1.97 1.88 1.83 1.76 1.69 1.62 1.61 1.59 1.59 1.56 1.40 1.39 1.37 1.26 1.23 1.22 1.18 1.13 1.10 1.10 1.08 1.05 1.04 1 3 1 3 1 1 1 1 3 1 1 1 1 1 1 1 1 1 3 1 1 1 1 3 1 3 1 1 1 3 P:z D:xz P:x D:xz P:x P:x P:z P:y D:xy P:x P:x P:x P:y P:x P:y P:y P:y P:z D:xy P:y P:z P:z P:z D:x2-y2 P:z D:z2 P:z P:z P:x D:z2 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 66 4 44 12 30 39 45 32 3 67 64 33 65 31 25 24 58 59 13 73 24 29 58 15 43 17 32 72 65 19 O W O W O O O O W O O O O O O O O O W O O O O W O W O O O W -12.988 2.00 1019 A 10.88 5.48 5.21 4.59 4.40 4.10 3.82 3.60 3.51 3.50 3.23 2.80 2.73 2.10 2.01 1.35 1.31 1.26 1.23 1.16 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y S P:x P:y P:z S S P:y S S P:z S P:z P:z S P:y S P:y S -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -9.955 -6.581 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.33 1.00 183 182 184 369 92 182 90 365 379 89 371 370 180 368 179 183 375 179 384 67 391 C C C H C C C H H C H H C H C C H C H O H -12.975 2.00 1020 A 18.64 10.23 8.86 7.11 5.29 4.67 3.73 3.66 2.70 2.40 2.07 1.96 1.95 1.93 1.76 1.37 1.27 1.15 -1.13 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:x P:x S P:z P:y S P:x S P:x P:y S S S P:y S S S P:x P:x S -5.048 -5.048 -6.581 -5.048 -7.353 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -7.353 5.519 -6.581 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.00 1.00 168 169 362 167 86 189 167 356 107 104 363 357 190 164 188 359 355 86 169 360 C C H C N H C H C C H H H C H H H N C H -12.951 2.00 1021 A 6.81 6.70 5.75 3.60 3.46 3.14 3.12 3.09 3.07 2.82 2.68 2.52 2.37 1.88 1.69 1.69 1.58 1.58 1.49 1.49 1.48 1.34 1.27 1.25 1.20 1.06 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x S P:y P:y P:y S P:z S P:y P:z S P:x P:y P:y P:z P:x S P:x P:z P:x P:z P:y S P:z P:z S S S -5.048 -7.353 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 174 83 386 89 174 176 375 175 393 173 180 383 89 175 91 92 176 385 179 173 173 179 90 380 178 181 378 396 392 C N H C C C H C H C C H C C C C C H C C C C C H C C H H H -12.935 2.00 1022 A 18.07 9.49 8.98 6.03 4.43 3.92 3.62 3.32 3.07 2.93 2.25 1.70 1.40 1.37 1.35 1.23 1.17 1.13 -1.09 -1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 P:x S P:x P:x P:z S P:z S S S S P:z S P:x S P:y P:x S P:x P:x -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 5.519 5.519 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.00 0.00 159 321 160 158 158 318 87 323 320 322 317 150 332 111 319 159 152 324 160 159 C H C C C H N H H H H C H C H C C H C C -12.929 2.00 1023 A 7.17 5.43 4.21 4.11 4.00 3.99 3.49 3.20 2.99 2.68 2.58 2.50 2.46 2.44 2.29 2.04 2.01 2.01 1.89 1.83 1.82 1.71 1.49 1.49 1.27 1.16 1.13 1.12 1.07 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:z S P:y P:y P:x P:y S S P:y P:z S P:y P:z S S P:y S S P:z S P:x P:z S S S P:z S S -5.048 -5.048 -5.048 -7.353 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -7.353 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 129 126 130 88 207 134 128 125 127 292 213 88 94 217 126 135 206 274 129 287 289 127 272 131 136 288 212 286 125 283 215 C C C N H C C C C H H N C H C C H H C H H C H C C H H H C H H -12.912 2.00 1024 A 4.91 4.62 3.61 3.09 3.07 2.59 2.47 2.00 1.47 1.47 1.36 1.36 1.31 1.16 1.13 1.09 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 P:y P:z P:x P:x P:y P:x P:z P:z P:x P:z D:yz P:y P:z P:y P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 28 62 25 59 30 26 60 64 60 57 12 23 65 26 24 58 O O O O O O O O O O W O O O O O -12.903 2.00 1025 A 4.69 4.26 3.67 3.38 2.68 2.35 2.10 2.02 1.99 1.57 1.43 1.42 1.36 1.33 1.25 1.25 1.23 1.16 1.16 1.09 1.08 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 3 1 1 1 P:z P:z P:y P:y P:x P:z P:y P:x P:z P:y P:x P:x P:x P:z P:x P:x D:yz P:z P:y D:z2 P:y P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 33 31 67 65 65 64 30 60 25 59 58 24 56 59 26 67 13 30 55 11 62 31 63 O O O O O O O O O O O O O O O O W O O W O O O -12.874 2.00 1026 A 11.70 10.48 7.83 4.42 4.10 3.84 3.40 2.71 2.56 2.38 2.31 2.24 2.02 2.01 2.01 1.86 1.75 1.66 1.45 1.39 1.26 1.22 1.22 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y S S P:z P:z P:y S S S P:y P:x P:y P:x S P:z P:x S P:z S P:z P:z P:y -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -7.353 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 125 126 127 292 214 112 95 95 212 283 286 88 94 132 112 287 129 131 291 126 281 132 133 131 C C C H H C C C H H H N C C C H C C H C H C C C -12.858 2.00 1027 A 8.33 5.65 5.24 4.99 4.35 3.99 3.84 3.73 3.41 2.86 2.58 2.53 2.43 2.15 2.07 2.05 1.93 1.78 1.74 1.71 1.71 1.69 1.61 1.47 1.44 1.32 1.22 1.19 1.19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x S P:x P:y P:x P:x P:z S P:z P:z S P:z S P:z S S P:y S S P:y P:y S S P:y P:y P:y P:y -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -7.353 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 141 232 144 305 140 147 142 102 102 239 142 141 316 85 236 143 296 310 148 231 312 145 103 241 297 102 143 146 141 C H C H C C C C C H C C H N H C H H C H H C C H H C C C C -12.838 2.00 1028 A 8.06 5.90 5.00 4.77 4.36 4.27 4.18 3.80 3.69 3.56 3.05 2.62 2.46 2.39 2.15 2.11 1.78 1.75 1.57 1.53 1.37 1.36 1.35 1.31 1.27 1.22 1.17 1.11 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y S P:z P:z S P:y S P:x P:x S P:y S P:x S P:z S P:x P:z S S S P:y P:y S S S P:x -5.048 -5.048 -5.048 -6.581 -5.048 -7.353 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 114 123 113 197 124 84 255 123 204 115 122 251 115 265 123 268 98 259 114 99 247 248 203 98 117 263 264 256 97 C C C H C N H C H C C H C H C H C H C C H H H C C H H H C -12.828 2.00 1029 A 5.11 4.69 3.78 3.70 3.58 3.48 3.47 3.45 3.43 3.41 3.37 3.34 2.42 2.24 2.24 2.24 2.16 2.14 2.14 2.04 1.63 1.56 1.42 1.34 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 3 3 P:x P:x P:x P:z P:z P:z P:x P:y P:z P:z P:z P:y P:z P:y P:z P:y P:y P:y P:y P:y P:y D:x2-y2 P:y D:xy D:xz -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 40 71 43 42 36 41 72 69 34 39 44 37 69 42 37 44 36 39 34 41 72 10 43 16 7 O O O O O O O O O O O O O O O O O O O O O W O W W -12.767 2.00 1030 A 7.72 4.75 4.72 3.77 3.68 3.12 3.09 2.67 2.46 2.39 2.28 2.23 2.15 2.12 2.12 2.06 1.92 1.80 1.74 1.54 1.53 1.45 1.44 1.43 1.35 1.34 1.29 1.25 1.18 1.15 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:y P:y P:y S S S P:x S S S P:y P:y P:z S S S S S P:x P:x P:z P:x P:z P:z S S P:z P:y -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 147 141 100 146 144 148 296 303 231 142 302 230 297 100 103 140 241 295 294 312 237 145 140 102 148 103 143 298 311 137 145 C C C C C C H H H C H H H C C C H H H H H C C C C C C H H C C -12.717 2.00 1031 A 5.75 3.87 3.76 3.61 3.10 3.08 2.58 2.58 2.53 2.36 2.27 2.27 2.24 2.11 2.08 2.06 2.00 1.96 1.86 1.85 1.82 1.81 1.72 1.58 1.47 1.42 1.42 1.40 1.28 1.27 1.24 1.20 1.17 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:z P:z S P:x S P:x P:x S P:x S P:z P:z S S P:y P:y P:z P:y S P:z S P:y P:z S P:x S P:y P:z P:x S P:y P:y -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 150 219 151 150 330 152 332 149 111 327 109 227 111 108 324 337 154 153 158 149 220 152 323 109 156 229 155 223 108 149 151 339 110 111 C H C C H C H C C H C H C C H H C C C C H C H C C H C H C C C H C C -12.705 2.00 1032 A 4.23 4.11 3.65 2.60 2.32 2.17 2.14 2.06 1.91 1.74 1.71 1.66 1.57 1.51 1.39 1.32 1.30 1.25 1.21 1.18 1.16 1.15 1.15 1.13 1.11 1.09 1.06 1.06 1.03 1.02 1.00 1 1 1 1 1 1 3 3 1 1 1 1 3 1 3 1 1 1 1 1 1 1 3 1 1 3 1 3 1 1 1 P:y P:z P:x P:x P:y P:y D:x2-y2 D:xz P:x P:y P:z P:y D:z2 P:y D:xy P:z P:z P:x P:z P:x P:x P:y D:x2-y2 P:z P:y D:yz P:z D:x2-y2 P:x P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 22 32 21 42 66 44 12 8 55 21 23 29 3 27 17 22 56 27 61 32 36 51 4 63 46 3 39 8 51 66 46 O O O O O O W W O O O O W O W O O O O O O O W O O W O W O O O -12.695 2.00 1033 A 3.62 3.20 3.04 2.22 2.20 2.12 2.11 2.07 2.01 1.99 1.94 1.93 1.75 1.72 1.68 1.62 1.61 1.60 1.53 1.47 1.35 1.35 1.24 1.24 1.23 1.20 1.19 1.14 1.04 1.03 1.02 1.01 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 3 1 3 1 1 1 1 1 1 1 3 1 3 1 1 3 1 P:x P:x P:y D:xy D:xz P:x P:x P:x P:z P:y P:y P:z P:x P:x P:z D:xz P:x D:xy P:y P:x P:x P:y P:x P:x P:x D:xy P:y D:x2-y2 P:x P:x D:z2 P:x -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 57 23 29 9 18 55 27 41 63 56 61 22 63 61 27 11 82 20 23 77 21 57 34 54 49 6 80 4 66 29 13 32 O O O W W O O O O O O O O O O W O W O O O O O O O W O W O O W O -12.682 2.00 1034 A 1.92 1.90 1.79 1.78 1.69 1.61 1.51 1.47 1.32 1.29 1.26 1.21 1.19 1.17 1.12 1.12 1.09 1.06 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:z P:x P:y P:y S P:x P:x P:z P:y P:z P:x P:z P:z P:x P:x P:x S S -9.955 -9.955 -5.048 -5.048 -5.048 -5.048 -9.955 -6.581 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -5.048 -5.048 -9.955 -9.955 -6.581 -6.581 1.33 1.33 0.67 0.67 0.67 0.67 1.33 1.00 1.33 1.33 1.33 0.67 1.33 1.33 1.33 0.67 0.67 1.33 1.33 1.00 1.00 30 55 90 90 177 182 64 372 59 25 66 177 44 61 56 183 178 56 57 373 389 O O C C C C O H O O O C O O O C C O O H H -12.667 2.00 1035 A 2.49 2.00 1.80 1.77 1.60 1.49 1.49 1.38 1.38 1.37 1.37 1.35 1.32 1.30 1.29 1.23 1.17 1.13 1.10 1.06 1.06 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 P:x P:x P:z P:y P:z P:y P:z P:y P:y P:x P:z P:y P:x P:x P:y D:xy P:z P:z P:z P:z P:x P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 60 26 41 63 34 62 44 56 34 43 65 31 72 21 57 18 29 67 28 38 31 23 55 O O O O O O O O O O O O O O O W O O O O O O O -12.652 2.00 1036 A 5.59 4.62 3.98 3.70 2.73 2.26 2.24 2.09 1.99 1.87 1.86 1.77 1.50 1.50 1.34 1.33 1.24 1.23 1.17 1.13 1.13 1.11 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:z P:y P:x P:x P:x P:y S S P:z P:y S P:x S S S S P:y S S P:y P:z -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 90 372 90 182 177 179 180 181 371 389 183 177 373 178 398 385 395 367 178 388 390 179 184 C H C C C C C C H H C C H C H H H H C H H C C -12.597 2.00 1037 A 10.32 9.53 5.78 5.20 4.29 3.38 3.07 2.85 2.83 2.48 2.36 2.32 2.29 2.27 2.12 2.02 1.99 1.61 1.55 1.52 1.47 1.37 1.21 1.13 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y S S P:y S P:y S P:x P:x P:z P:x S S P:z P:y S P:x P:z P:x S P:y P:z P:z S -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 98 117 252 199 116 261 118 244 123 124 118 118 203 251 120 99 243 119 121 116 268 114 122 123 266 C C H H C H C H C C C C H H C C H C C C H C C C H -12.587 2.00 1038 A 2.23 2.14 2.10 2.04 2.02 1.95 1.89 1.70 1.65 1.58 1.53 1.52 1.50 1.47 1.36 1.29 1.23 1.16 1.13 1.12 1.11 1.11 1.06 1.04 1.00 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 3 1 1 1 1 1 1 3 P:z P:x P:x P:y P:x P:z P:z S P:y P:x D:x2-y2 P:z P:z P:y P:y P:x P:y D:yz P:x S P:x P:z P:x P:y D:xz -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -5.048 -9.955 -4.382 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -5.048 -6.581 -9.955 -9.955 -5.048 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 0.67 1.33 0.80 0.67 1.33 1.33 1.33 1.33 1.33 0.80 0.67 1.00 1.33 1.33 0.67 1.33 0.80 41 43 58 71 24 37 34 390 89 72 19 180 40 69 31 59 72 7 173 399 81 30 180 53 10 O O O O O O O H C O W C O O O O O W C H O O C O W -12.573 2.00 1039 A 8.55 5.22 4.55 4.51 4.19 4.07 3.98 3.14 2.86 2.70 2.63 2.59 2.39 2.28 2.12 2.11 2.06 2.03 1.92 1.62 1.61 1.47 1.45 1.38 1.33 1.21 1.19 1.13 1.09 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:z P:y P:x S S S P:x P:y S S P:z S S P:y S P:z P:y P:x P:z P:x S P:z P:x P:y P:z P:x P:z -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 162 364 187 163 165 165 191 195 350 166 166 185 355 165 194 186 163 192 104 162 162 166 164 352 161 163 104 105 107 168 C H H C C C H H H C C H H C H H C H C C C C C H C C C C C C -12.565 2.00 1040 A 3.92 3.53 3.21 2.94 2.69 2.55 2.46 2.05 1.88 1.78 1.74 1.69 1.68 1.68 1.66 1.61 1.60 1.46 1.44 1.43 1.41 1.24 1.18 1.11 1.10 1.10 1.08 1.02 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 3 1 1 1 1 1 1 3 1 1 3 1 P:y P:x P:z P:x P:z P:z P:z P:y P:y D:z2 P:z P:y P:z P:y P:z P:y D:xy P:y P:x P:x P:z P:z P:y D:z2 P:y P:y D:xz P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 37 40 69 71 39 36 72 24 43 14 44 39 42 58 24 36 7 44 58 24 58 71 48 16 69 42 16 50 O O O O O O O O O W O O O O O O W O O O O O O W O O W O -12.557 2.00 1041 A 1.87 1.65 1.59 1.35 1.31 1.19 1.15 1.06 1 3 1 3 1 3 1 1 P:x D:xz P:y D:xy P:x D:x2-y2 P:x P:z -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 27 6 64 11 33 9 25 65 O W O W O W O O -12.549 2.00 1042 A 6.00 4.19 3.89 2.75 2.74 2.72 2.17 2.01 2.00 1.75 1.71 1.67 1.66 1.53 1.52 1.28 1.23 1.14 1.09 1.08 1.07 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z S S P:z S P:z P:x P:z P:x P:x P:y P:z S S P:x P:z S S P:x S S P:y -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 89 180 390 375 181 399 175 180 103 181 173 180 174 306 394 146 179 391 387 174 381 374 173 C C H H C H C C C C C C C H H C C H H C H H C -12.547 2.00 1043 A 7.75 4.13 4.04 3.95 3.84 3.37 3.16 2.80 2.73 2.72 2.58 2.17 2.02 2.00 1.98 1.75 1.69 1.57 1.49 1.32 1.25 1.16 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x P:x P:z S P:y P:x S P:x P:y S S P:x P:y P:y P:y S S P:y P:y S P:y -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 135 273 136 112 112 283 95 96 282 128 134 274 280 134 132 125 112 270 269 129 133 277 136 C H C C C H C C H C C H H C C C C H H C C H C -12.541 2.00 1044 A 7.73 6.12 4.83 3.15 2.53 2.44 2.40 2.08 2.02 1.97 1.68 1.65 1.14 1.07 1.03 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:x P:y S P:z P:z S P:y S P:x P:z P:y P:x P:z S S -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 103 306 146 140 293 148 147 297 148 299 147 141 147 103 144 232 239 C H C C H C C H C H C C C C C H H -12.514 2.00 1045 A 2.35 2.25 2.11 1.92 1.75 1.71 1.63 1.63 1.47 1.47 1.45 1.45 1.39 1.35 1.32 1.23 1.23 1.22 1.21 1.16 1.15 1.14 1.13 1.10 1.04 1.04 1.01 1.01 1 1 1 3 1 1 1 3 1 3 1 1 1 3 3 1 3 3 1 1 1 3 3 1 1 1 1 1 P:y P:x P:x D:xy P:x P:y P:x D:xy P:z D:x2-y2 P:z P:y P:y D:z2 D:x2-y2 P:z D:xz D:z2 P:y P:z P:z D:yz D:xz P:y P:x P:x P:x P:x -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 29 27 61 6 35 70 68 4 32 20 63 45 51 13 12 52 11 3 66 73 38 9 15 49 47 46 42 41 O O O W O O O W O W O O O W W O W W O O O W W O O O O O -12.502 2.00 1046 A 6.40 6.28 4.45 4.35 4.00 3.19 3.06 2.86 2.58 2.44 2.40 2.38 2.37 2.24 2.10 1.96 1.90 1.87 1.68 1.54 1.37 1.30 1.30 1.27 1.21 1.10 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x S P:x P:y S P:z P:y S S P:x P:x P:y P:z P:z P:x S P:y P:x S P:y P:x P:z S S S P:y -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 122 123 124 205 98 98 198 117 124 242 252 117 119 97 118 99 118 268 120 116 254 121 97 97 200 250 203 114 C C C H C C H C C H H C C C C C C H C C H C C C H H H C -12.499 2.00 1047 A 9.05 8.19 4.74 2.97 2.92 2.62 2.61 2.43 2.38 2.00 1.97 1.97 1.97 1.91 1.72 1.66 1.65 1.45 1.43 1.42 1.37 1.35 1.27 1.25 1.24 1.21 1.13 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:x P:y S P:x P:z P:x P:x P:y P:z P:y P:y P:z S S S P:y S P:z S P:y P:z P:z P:x S P:z S P:x -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -7.353 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 100 302 100 138 235 139 147 137 138 139 148 137 103 138 308 307 297 102 315 146 314 147 85 137 141 295 139 293 103 C H C C H C C C C C C C C C H H H C H C H C N C C H C H C -12.491 2.00 1048 A 4.62 2.93 2.63 2.56 2.24 1.86 1.61 1.56 1.56 1.53 1.29 1.27 1.21 1.12 1.12 1.09 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y S P:y P:y P:x S P:x P:x P:y S S P:x P:y S S -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -9.955 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -9.955 -7.353 -6.581 -6.581 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.33 1.00 0.67 0.67 0.67 1.00 1.00 1.33 1.00 1.00 1.00 109 153 155 154 324 158 110 27 225 156 108 157 339 223 61 87 325 222 C C C C H C C O H C C C H H O N H H -12.485 2.00 1049 A 4.64 3.62 3.22 2.87 2.80 1.90 1.78 1.75 1.62 1.60 1.59 1.52 1.40 1.36 1.36 1.27 1.23 1.22 1.19 1.08 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S P:y P:y P:x P:x P:y S S P:x S P:y P:y P:z P:z S P:x P:x P:y -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -9.955 -5.048 -5.048 -6.581 -6.581 -9.955 -6.581 -9.955 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -9.955 0.67 0.67 0.67 1.00 0.67 0.67 1.33 0.67 0.67 1.00 1.00 1.33 1.00 1.33 0.67 0.67 0.67 1.00 0.67 0.67 1.33 109 153 154 324 155 158 61 156 110 225 339 68 223 70 157 150 151 222 108 152 63 C C C H C C O C C H H O H O C C C H C C O -12.471 2.00 1050 A 8.48 6.05 5.79 4.42 3.61 3.26 3.25 3.20 3.03 2.69 2.57 2.34 2.12 2.06 1.97 1.82 1.78 1.64 1.64 1.54 1.53 1.52 1.52 1.46 1.38 1.21 1.18 1.16 1.15 1.07 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z P:y P:y P:x P:y P:x S P:x S P:x S S S P:x P:y S P:x P:z P:y P:z P:z P:x P:y S S P:z P:z P:y P:y P:x -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -7.353 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 104 351 168 104 167 162 169 165 190 166 350 163 193 363 356 167 161 186 171 106 106 164 86 107 172 194 343 161 167 163 105 169 C H C C C C C C H C H C H H H C C H C C C C N C C H H C C C C C -12.433 2.00 1051 A 6.00 5.13 4.68 4.16 3.61 3.46 3.46 3.20 2.95 2.92 2.91 2.68 2.44 2.14 1.85 1.61 1.23 1.20 1.18 1.12 1.07 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z S P:z P:z S S S P:x P:x P:z P:y P:y P:y P:y S S P:z P:z P:y P:z S -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -9.955 -5.048 -5.048 -5.048 -6.581 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.33 0.67 0.67 0.67 1.00 89 374 174 388 177 175 397 387 394 177 178 178 174 175 173 177 396 392 46 92 89 176 378 C H C H C C H H H C C C C C C C H H O C C C H -12.381 2.00 1052 A 11.39 8.28 7.04 6.60 5.84 4.43 3.63 3.51 3.01 2.95 2.91 2.71 2.64 2.30 2.15 1.78 1.63 1.53 1.22 1.12 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x S P:y P:z P:y S P:y S P:y P:z S S S S P:z P:z P:z S P:x -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 169 168 104 188 167 167 165 363 166 350 104 104 187 351 195 190 165 168 166 196 168 C C C H C C C H C H C C H H H H C C C H C -12.376 2.00 1053 A 5.40 4.67 4.55 4.11 2.88 2.81 2.64 2.41 2.16 2.04 1.99 1.95 1.94 1.87 1.81 1.79 1.79 1.68 1.66 1.63 1.62 1.62 1.61 1.61 1.49 1.48 1.21 1.09 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:z P:x S S P:x S S P:z S P:y P:x P:z P:z P:y P:z P:z S S P:y S P:y S P:y S P:z P:y S -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 159 151 160 158 153 319 327 150 220 221 156 339 109 108 109 154 150 157 108 338 229 153 227 154 325 149 320 110 152 337 C C C C C H H C H H C H C C C C C C C H H C H C H C H C C H -12.373 2.00 1054 A 7.09 4.22 4.05 3.52 2.92 2.60 2.40 2.29 2.25 2.20 2.16 2.08 1.92 1.80 1.62 1.49 1.45 1.45 1.45 1.39 1.31 1.28 1.12 1.10 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:z P:z P:y S P:y S S S P:z P:y S P:y P:x P:z P:x P:y P:x S P:z P:y S P:z -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -7.353 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 92 180 378 181 178 90 396 176 391 400 372 177 83 383 179 173 183 176 175 90 365 89 183 392 184 C C H C C C H C H H H C N H C C C C C C H C C H C -12.358 2.00 1055 A 5.19 4.82 4.18 4.15 4.02 3.98 3.85 3.32 3.08 3.03 2.64 2.57 2.40 2.21 2.17 2.05 1.75 1.74 1.58 1.57 1.47 1.43 1.40 1.39 1.38 1.34 1.34 1.32 1.25 1.19 1.19 1.12 1.11 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:z P:z P:x P:z P:x S P:z S P:y S P:x S P:y P:x S P:y S S P:y S P:z S S P:z S S P:y P:x P:y P:y P:x P:y -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 158 155 156 109 150 110 151 109 324 160 225 157 219 157 319 110 154 229 153 222 328 159 339 159 338 221 153 340 228 158 159 160 154 153 109 C C C C C C C C H C H C H C H C C H C H H C H C H H C H H C C C C C C -12.356 2.00 1056 A 6.18 5.75 5.73 5.00 4.68 4.06 3.82 3.26 3.21 2.88 2.66 2.00 1.99 1.84 1.83 1.76 1.76 1.64 1.56 1.54 1.47 1.38 1.35 1.21 1.21 1.20 1.10 1.09 1.08 1.07 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x S P:x P:z P:x P:z P:z P:y S P:x S P:y P:z P:z P:y P:z P:x P:z S P:x S S P:z P:x P:z P:x P:x P:x S S S -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 128 129 216 94 112 131 133 130 130 211 112 283 112 135 132 134 136 130 95 272 132 282 287 128 128 125 136 126 135 208 213 278 C C H C C C C C C H C H C C C C C C C H C H H C C C C C C H H H -12.318 2.00 1057 A 5.28 4.51 4.24 4.09 3.96 3.90 3.89 3.62 3.50 2.90 2.62 2.51 2.38 2.33 2.27 2.21 2.20 2.03 2.01 1.76 1.73 1.67 1.63 1.63 1.62 1.32 1.30 1.29 1.26 1.25 1.25 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:x P:z P:x P:y S S P:z P:x S P:y S P:y P:x P:z P:y S P:z P:z P:x S S P:y S P:y S P:z P:z S S P:z P:z P:y P:x -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 5.519 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.00 106 172 171 170 348 343 163 162 364 161 345 106 172 171 165 193 170 166 163 352 359 164 360 162 341 162 168 196 191 105 164 105 106 C C C C H H C C H C H C C C C H C C C H H C H C H C C H H C C C C -12.282 2.00 1058 A 11.80 6.67 5.98 4.44 4.20 2.99 2.68 2.67 2.46 2.39 2.01 1.90 1.87 1.72 1.70 1.63 1.58 1.58 1.57 1.56 1.40 1.10 1.07 1.04 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:z P:y P:y P:x P:y S P:z P:y S P:z P:y S P:x S S P:z P:y P:x P:z S S P:y S S -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -7.353 -7.353 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 98 251 122 124 117 122 118 199 114 123 205 123 115 243 98 256 260 115 84 84 118 264 254 122 263 244 C H C C C C C H C C H C C H C H H C N N C H H C H H -12.275 2.00 1059 A 2.53 2.01 1.82 1.78 1.73 1.70 1.67 1.64 1.40 1.22 1.19 1.11 1.09 1.07 1.07 1.02 1.01 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 P:y P:z P:y P:z P:y P:x P:x P:y P:x P:z P:x P:y P:x P:z P:z D:x2-y2 P:y P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 26 72 59 40 71 42 44 43 41 70 59 36 39 45 25 9 34 60 79 O O O O O O O O O O O O O O O W O O O -12.273 2.00 1060 A 4.09 3.29 2.86 2.49 2.04 2.03 2.02 1.69 1.66 1.59 1.45 1.43 1.41 1.39 1.36 1.33 1.32 1.30 1.25 1.19 1.17 1.12 1 1 3 1 3 1 1 1 3 1 1 1 1 1 1 1 1 3 1 1 1 1 P:z P:y D:x2-y2 P:y D:xz P:x P:z P:z D:xy P:y P:y P:x P:x P:x P:y P:z P:x D:z2 P:x P:y P:x P:z -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 32 66 12 25 8 30 61 59 17 27 33 55 64 59 64 63 21 3 65 22 31 45 O O W O W O O O W O O O O O O O O W O O O O -12.267 2.00 1061 A 2.59 2.54 2.26 2.16 1.97 1.91 1.83 1.80 1.73 1.57 1.47 1.46 1.45 1.36 1.16 1.15 1.06 1.05 1.04 3 1 3 1 1 1 1 3 3 1 3 1 1 1 1 1 1 1 1 D:xy P:z D:z2 P:x P:z P:x P:y D:xy D:xz P:y D:yz P:x P:y P:x P:y P:y P:z P:z P:z -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 11 65 13 28 35 34 62 9 6 29 16 36 75 33 38 41 67 27 26 W O W O O O O W W O W O O O O O O O O -12.263 2.00 1062 A 2.41 2.32 1.88 1.82 1.77 1.72 1.64 1.60 1.39 1.33 1.31 1.30 1.29 1.29 1.27 1.22 1.21 1.19 1.17 1.16 1.10 1.07 1 1 1 1 1 3 1 3 3 1 1 3 1 1 3 1 1 1 1 3 3 1 P:z P:z P:y P:z P:y D:xz P:y D:yz D:xz P:y P:y D:xy P:x P:x D:z2 P:x P:x P:x P:z D:x2-y2 D:xz P:y -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 28 63 61 27 33 18 68 5 20 60 29 6 57 31 18 62 65 26 68 4 11 31 O O O O O W O W W O O W O O W O O O O W W O -12.232 2.00 1063 A 2.90 2.30 2.08 1.68 1.64 1.63 1.53 1.32 1.30 1.28 1.23 1.21 1.21 1.04 1 1 1 1 1 1 1 1 1 3 3 1 1 3 P:z P:z P:z P:y P:y P:z P:z P:y P:x D:yz D:z2 P:x P:y D:z2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 25 60 30 31 38 65 62 59 76 14 8 48 26 16 O O O O O O O O O W W O O W -12.214 2.00 1064 A 7.03 6.83 5.11 4.91 3.71 3.61 3.54 3.18 2.94 2.83 2.37 2.24 2.06 1.98 1.87 1.84 1.69 1.66 1.65 1.63 1.57 1.40 1.32 1.22 1.22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x S S P:x S P:z S P:z P:x S P:y S P:y P:y P:x P:z S S S P:y S S -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -7.353 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 135 136 130 112 273 269 129 282 128 215 95 88 216 129 208 125 94 128 126 279 277 270 133 214 281 C C C C H H C H C H C N H C H C C C C H H H C H H -12.155 2.00 1065 A 3.47 3.32 3.04 2.84 2.68 2.61 2.58 2.18 1.94 1.71 1.68 1.67 1.60 1.52 1.50 1.42 1.32 1.31 1.20 1.17 1.16 1.16 1.10 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x S P:z P:x P:z P:y P:z S P:z S S P:y S P:z P:z P:x S P:x P:y P:z P:y P:z S P:y -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -7.353 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -9.955 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.33 0.67 0.67 0.67 0.67 1.00 0.67 139 137 233 138 100 102 144 145 304 85 307 238 145 237 141 144 139 301 69 143 143 142 140 230 103 C C H C C C C C H N H H C H C C C H O C C C C H C -12.150 2.00 1066 A 4.01 3.21 2.37 2.06 1.60 1.51 1.40 1.33 1.32 1.32 1.31 1.31 1.29 1.28 1.26 1.12 1.05 1.04 1.04 1.01 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 3 1 1 P:x P:x P:y P:y P:z D:xy S P:z P:y P:x P:y P:y P:z P:x P:z P:x P:y D:x2-y2 P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -6.581 -5.048 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -5.048 -4.382 -9.955 -5.048 1.33 1.33 1.33 1.33 1.33 0.80 1.00 0.67 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 0.67 0.80 1.33 0.67 37 69 40 71 43 10 304 102 72 43 67 144 62 39 40 72 145 16 28 145 O O O O O W H C O O O C O O O O C W O C -12.128 2.00 1067 A 5.79 4.03 3.69 3.66 3.33 3.26 2.04 1.91 1.74 1.70 1.68 1.68 1.68 1.63 1.58 1.56 1.54 1.54 1.41 1.35 1.30 1.29 1.28 1.26 1.26 1.19 1.17 1.10 1.08 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:y P:z P:x P:z S P:z P:y P:z P:z P:z S P:y P:y P:x S P:z S S P:y S P:x P:z S S S P:x P:x P:z P:z -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 233 139 138 139 137 138 307 147 101 140 148 137 304 103 100 100 303 102 238 240 145 301 142 144 234 314 241 141 143 145 142 H C C C C C H C C C C C H C C C H C H H C H C C H H H C C C C -12.086 2.00 1068 A 2.85 2.37 1.79 1.60 1.49 1.33 1.27 1.26 1.23 1.23 1.19 1.14 1.10 1.10 1.09 1.07 1.06 1.05 1 1 1 3 1 1 3 1 3 1 3 1 1 1 1 1 1 1 P:x P:x P:x D:xz P:x P:x D:xz P:y D:xy P:z D:z2 P:x P:x S P:y P:x P:z P:z -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -6.581 -9.955 -5.048 -9.955 -9.955 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.00 1.33 0.67 1.33 1.33 41 42 38 17 24 58 9 44 8 79 13 45 70 325 75 157 52 39 O O O W O O W O W O W O O H O C O O -12.081 2.00 1069 A 3.46 2.02 1.98 1.82 1.75 1.67 1.61 1.56 1.56 1.47 1.46 1.46 1.45 1.37 1.29 1.17 1.07 1.03 1.01 1.01 1.00 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:x P:y S P:y D:z2 P:y P:y P:y S P:x P:z P:y P:x S P:x P:y P:z P:z -9.955 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -4.382 -5.048 -9.955 -5.048 -6.581 -5.048 -9.955 -9.955 -7.353 -6.581 -5.048 -5.048 -9.955 -9.955 1.33 0.67 1.00 0.67 0.67 1.00 0.67 0.80 0.67 1.33 0.67 1.00 0.67 1.33 1.33 1.00 1.00 0.67 0.67 1.33 1.33 42 157 325 110 160 317 159 3 109 44 155 225 156 44 46 87 329 160 158 74 79 O C H C C H C W C O C H C O O N H C C O O -12.072 2.00 1070 A 3.11 2.52 2.46 2.17 1.58 1.31 1.28 1.25 1.20 1.18 1.17 1.13 1.10 1.09 1.09 1.07 1.06 1.02 1.02 1.01 1.01 1.00 1 1 1 1 1 1 1 3 1 1 1 1 1 1 3 1 1 1 1 1 1 3 P:x P:y P:y P:y P:y P:x P:y D:xy P:z P:z P:y P:z P:z P:y D:z2 P:x P:y P:z P:z P:z P:y D:x2-y2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 36 34 68 35 39 34 44 6 58 24 71 78 53 36 4 25 49 61 49 82 45 13 O O O O O O O W O O O O O O W O O O O O O W -12.068 2.00 1071 A 2.09 1.98 1.78 1.40 1.38 1.38 1.37 1.34 1.29 1.19 1.11 1.07 1.03 1.02 1.02 1.01 1 1 1 1 1 3 1 1 1 1 1 1 1 1 3 1 S P:z P:z P:x P:z D:xz P:x P:z P:z P:x P:y P:y P:z P:z D:z2 S -6.581 -5.048 -5.048 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -5.048 -9.955 -5.048 -9.955 -9.955 -4.382 -6.581 1.00 0.67 0.67 1.33 1.33 0.80 1.33 1.33 1.33 0.67 1.33 0.67 1.33 1.33 0.80 1.00 366 184 183 34 36 11 36 54 38 182 80 175 40 34 11 392 H C C O O W O O O C O C O O W H -12.056 2.00 1072 A 2.07 1.93 1.36 1.33 1.07 1 1 1 3 1 P:x P:z P:z D:z2 P:z -9.955 -9.955 -9.955 -4.382 -9.955 1.33 1.33 1.33 0.80 1.33 41 39 52 13 35 O O O W O -12.048 2.00 1073 A 7.05 5.60 4.16 3.08 2.99 2.82 2.42 2.30 2.28 1.98 1.95 1.76 1.46 1.39 1.15 1.11 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:x P:z S S S P:z S S P:z P:x P:x S P:x P:x P:x -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 121 120 200 119 97 249 201 266 99 254 242 118 97 117 198 118 121 116 C C H C C H H H C H H C C C H C C C -12.044 2.00 1074 A 3.35 2.75 2.19 1.89 1.69 1.65 1.38 1.33 1.30 1.29 1.17 1.13 1.11 1.09 1.06 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:z S P:x P:y P:z P:y S P:z P:y S P:y S S S -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -7.353 -6.581 -6.581 -6.581 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 121 120 200 142 240 119 102 97 141 249 99 139 266 85 254 201 242 C C H C H C C C C H C C H N H H H -12.042 2.00 1075 A 5.44 3.93 3.64 2.91 1.87 1.31 1.22 1.17 1.13 1.12 1.06 1.04 1.00 1 1 1 1 1 3 1 1 1 1 1 1 1 P:z P:z S P:z P:z D:xy S S P:y P:z P:y P:y P:y -5.048 -5.048 -6.581 -5.048 -5.048 -4.382 -6.581 -6.581 -5.048 -5.048 -9.955 -5.048 -5.048 0.67 0.67 1.00 0.67 0.67 0.80 1.00 1.00 0.67 0.67 1.33 0.67 0.67 133 132 211 131 112 4 366 283 126 184 45 130 95 C C H C C W H H C C O C C -12.038 2.00 1076 A 6.20 4.50 4.22 3.30 2.30 1.43 1.28 1.24 1.23 1.23 1.19 1.07 1.07 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:z P:z S P:y P:z P:y S P:x P:z P:y P:x P:x -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 133 132 211 131 112 283 126 184 130 366 131 183 95 129 94 C C H C C H C C C H C C C C C -12.028 2.00 1077 A 4.48 4.26 3.66 3.10 3.08 3.08 3.01 2.89 2.52 2.52 2.41 2.33 2.32 2.04 2.00 1.91 1.83 1.82 1.81 1.81 1.75 1.70 1.57 1.42 1.39 1.39 1.38 1.31 1.16 1.07 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S P:x P:x P:y P:y S P:z S S P:x P:y P:y P:x P:x S P:x P:z S P:y P:y P:x P:x P:y S S P:z P:z P:z S P:x -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -7.353 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 172 349 342 172 171 105 171 343 106 352 344 107 106 164 106 161 355 86 105 192 170 162 163 165 167 351 194 170 166 163 356 104 C H H C C C C H C H H C C C C C H N C H C C C C C H H C C C H C -12.023 2.00 1078 A 1.95 1.64 1.57 1.57 1.43 1.42 1.30 1.28 1.21 1.14 1.14 1.13 1.12 1.12 1.10 1.09 1.09 1.08 1 1 1 1 1 1 1 1 1 3 1 1 1 3 1 1 1 1 P:z S P:y P:y P:y P:x P:y P:z P:z D:x2-y2 P:y P:y P:z D:xz P:z P:y P:y P:z -5.048 -6.581 -5.048 -9.955 -5.048 -9.955 -5.048 -9.955 -9.955 -4.382 -5.048 -9.955 -9.955 -4.382 -5.048 -9.955 -7.353 -9.955 0.67 1.00 0.67 1.33 0.67 1.33 0.67 1.33 1.33 0.80 0.67 1.33 1.33 0.80 0.67 1.33 1.00 1.33 142 240 102 32 139 27 141 66 51 8 138 52 35 6 103 41 85 73 C H C O C O C O O W C O O W C O N O -12.015 2.00 1079 A 2.59 2.20 2.11 1.76 1.70 1.52 1.42 1.33 1.26 1.19 1.18 1.18 1.18 1.07 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 3 S P:y P:x P:z P:z P:x P:z P:z P:x S P:y P:y P:x D:xz P:y D:x2-y2 -6.581 -9.955 -5.048 -9.955 -5.048 -5.048 -9.955 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -4.382 -9.955 -4.382 1.00 1.33 0.67 1.33 0.67 0.67 1.33 0.67 0.67 1.00 0.67 0.67 0.67 0.80 1.33 0.80 366 63 182 38 184 90 29 183 174 392 89 175 173 3 70 18 H O C O C C O C C H C C C W O W -11.988 2.00 1080 A 3.33 3.12 2.99 1.55 1.35 1.30 1.20 1.19 1.17 1.16 1.15 1.02 1 1 1 3 1 3 1 1 1 3 1 3 P:x P:x P:x D:x2-y2 P:x D:x2-y2 P:y P:y P:x D:x2-y2 P:x D:x2-y2 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 68 35 61 18 76 8 79 51 27 17 62 19 O O O W O W O O O W O W -11.977 2.00 1081 A 2.14 2.14 1.89 1.81 1.80 1.76 1.73 1.73 1.49 1.42 1.41 1.39 1.35 1.25 1.20 1.15 1.13 1.06 1.05 1.02 1.02 1 1 1 1 3 1 1 1 1 1 3 1 1 1 3 1 1 1 3 1 1 P:x P:z P:x P:y D:xy P:x P:z P:y P:y P:x D:xz P:x P:y P:z D:xz P:z P:y P:y D:xy P:y P:x -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 73 72 74 70 13 75 66 71 63 46 12 47 43 40 4 73 32 76 3 26 45 O O O O W O O O O O W O O O W O O O W O O -11.966 2.00 1082 A 10.49 8.67 5.93 5.22 3.63 3.47 3.28 3.00 2.78 2.43 2.40 2.31 1.89 1.81 1.58 1.47 1.39 1.29 1.26 1.22 1.14 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S S P:z P:x P:z P:x S P:y P:z S P:y P:y S P:z S P:y S S P:y -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -7.353 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 136 135 134 270 271 126 127 96 96 214 133 125 272 132 95 210 130 287 94 206 277 88 C C C H H C C C C H C C H C C H C H C H H N -11.963 2.00 1083 A 10.02 7.99 6.12 5.94 4.19 3.84 3.69 3.54 3.17 3.07 2.76 2.35 2.24 1.87 1.83 1.77 1.63 1.21 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:y S P:z S S P:x P:x S S P:x P:x P:y S P:x P:y S -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -7.353 -5.048 -6.581 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 121 120 250 97 202 97 200 267 119 121 201 254 99 97 99 249 84 116 260 C C H C H C H H C C H H C C C H N C H -11.945 2.00 1084 A 4.82 4.56 2.92 2.85 2.74 2.72 2.46 2.45 2.32 2.11 2.09 2.04 1.91 1.83 1.83 1.69 1.61 1.60 1.34 1.29 1.11 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:z S P:y P:y P:y S P:x P:z P:x S P:z P:z S P:x P:z P:z S P:x P:x P:x P:y -6.581 -5.048 -7.353 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -9.955 -7.353 -5.048 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.33 1.00 0.67 376 90 83 395 91 178 175 373 177 182 91 367 184 91 392 183 183 176 389 178 35 83 174 H C N H C C C H C C C H C C H C C C H C O N C -11.937 2.00 1085 A 9.57 5.50 4.90 4.56 3.49 3.18 3.10 2.85 2.49 2.41 2.37 2.17 1.76 1.68 1.60 1.56 1.43 1.39 1.37 1.26 1.25 1.22 1.21 1.11 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z S P:y S S P:y S P:z P:y P:z P:z P:z P:z P:x S P:x S P:y P:y S P:y P:y P:z P:z P:x -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -7.353 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 102 143 305 145 238 301 148 294 144 101 142 101 146 103 144 240 145 296 143 141 311 147 140 148 147 85 C C H C H H C H C C C C C C C H C H C C H C C C C N -11.881 2.00 1086 A 6.69 6.14 4.13 3.79 3.56 2.60 1.95 1.83 1.65 1.42 1.42 1.37 1.36 1.29 1.25 1.16 1.13 1.11 1.07 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:z S P:x P:x S S P:y P:x P:x S P:y P:z P:z P:x P:z P:z S -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -9.955 -6.581 -6.581 -9.955 -9.955 -5.048 -6.581 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -6.581 0.67 0.67 1.00 0.67 1.00 0.67 1.33 1.00 1.00 1.33 1.33 0.67 1.00 0.67 0.67 0.67 1.33 1.33 1.33 1.00 157 110 224 156 328 111 45 330 218 70 68 150 329 151 155 149 73 78 70 227 C C H C H C O H H O O C H C C C O O O H -11.877 2.00 1087 A 2.69 2.63 2.25 2.16 1.99 1.91 1.88 1.70 1.50 1.48 1.46 1.32 1.32 1.27 1.23 1.21 1.21 1.13 1.13 1.09 1.08 1.05 1.05 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:z P:y P:y P:x P:y S S S S P:y P:z S P:z S P:z S S P:x P:z P:y P:x -9.955 -5.048 -9.955 -5.048 -5.048 -9.955 -5.048 -5.048 -9.955 -6.581 -6.581 -6.581 -6.581 -9.955 -5.048 -6.581 -5.048 -6.581 -9.955 -6.581 -6.581 -9.955 -5.048 -5.048 -9.955 1.33 0.67 1.33 0.67 0.67 1.33 0.67 0.67 1.33 1.00 1.00 1.00 1.00 1.33 0.67 1.00 0.67 1.00 1.33 1.00 1.00 1.33 0.67 0.67 1.33 73 166 45 107 106 38 172 165 68 194 341 349 355 42 171 352 172 342 68 192 348 46 105 106 66 O C O C C O C C O H H H H O C H C H O H H O C C O -11.872 2.00 1088 A 4.91 4.90 3.04 2.86 2.85 2.59 2.48 2.20 2.14 1.92 1.77 1.68 1.57 1.32 1.31 1.29 1.25 1.19 1.19 1.18 1.10 1.06 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 3 1 1 P:x P:x P:x P:y P:y P:x P:x P:z P:y P:x P:x P:z P:x P:y P:y P:x P:x D:x2-y2 P:x P:x P:y D:xy P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 38 70 68 45 73 35 21 45 68 55 63 73 34 35 80 47 44 18 54 29 46 15 39 52 O O O O O O O O O O O O O O O O O W O O O W O O -11.869 2.00 1089 A 2.72 2.68 2.59 2.32 2.28 2.11 1.68 1.67 1.62 1.61 1.57 1.45 1.43 1.43 1.42 1.31 1.30 1.26 1.24 1.20 1.19 1.14 1.14 1.07 1.06 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:z P:y P:x P:x P:z S S S S S P:z S P:x P:z S S P:x P:y S P:y S S P:z P:x -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -9.955 -5.048 -6.581 -6.581 -9.955 -5.048 -6.581 -9.955 -6.581 -6.581 -5.048 -5.048 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.33 0.67 1.00 1.00 1.33 0.67 1.00 1.33 1.00 1.00 0.67 0.67 157 166 110 106 172 107 165 156 224 349 341 194 328 171 342 73 172 355 348 45 106 352 38 196 192 105 111 C C C C C C C C H H H H H C H O C H H O C H O H H C C -11.847 2.00 1090 A 2.55 2.49 2.41 1.87 1.82 1.74 1.67 1.62 1.50 1.49 1.47 1.45 1.42 1.33 1.25 1.24 1.23 1.19 1.15 1.15 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:y P:y P:y P:x P:z P:z P:z P:z P:y P:z P:z P:z P:y P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 63 29 38 64 30 70 66 81 61 73 53 39 41 62 28 27 60 32 41 48 26 O O O O O O O O O O O O O O O O O O O O O -11.839 2.00 1091 A 2.51 1.87 1.51 1.47 1.43 1.40 1.34 1.23 1.21 1.19 1.16 1.10 1.05 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:x P:z P:y P:y P:y P:x P:x P:z P:z P:z P:z -9.955 -9.955 -9.955 -5.048 -9.955 -5.048 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 1.33 1.33 1.33 0.67 1.33 0.67 1.33 0.67 1.33 1.33 1.33 1.33 0.67 1.33 1.33 32 45 42 110 66 157 35 94 67 31 65 61 156 63 33 O O O C O C O C O O O O C O O -11.834 2.00 1092 A 6.99 4.87 3.40 3.22 3.22 3.22 2.39 2.25 2.02 2.01 1.98 1.62 1.47 1.46 1.11 1.10 1.04 1.02 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S S S P:z S P:z S S P:x P:x P:z S P:x P:y S P:z P:z -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -9.955 -5.048 -5.048 -6.581 -5.048 -9.955 -6.581 -5.048 -5.048 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.33 0.67 0.67 1.00 0.67 1.33 1.00 0.67 0.67 94 133 132 209 279 278 96 210 136 277 271 49 133 135 291 136 52 290 134 112 C C C H H H C H C H H O C C H C O H C C -11.825 2.00 1093 A 2.77 2.53 2.49 2.40 2.33 2.30 2.21 2.20 2.11 2.06 2.00 1.99 1.94 1.94 1.81 1.59 1.54 1.43 1.34 1.32 1.26 1.21 1.14 1.13 3 3 3 1 1 1 1 1 1 1 1 3 1 1 3 1 3 1 1 1 1 1 1 1 D:yz D:yz D:yz P:z P:x P:y P:z P:y P:z P:z P:y D:yz P:z P:z D:yz P:z D:yz P:y P:z P:y P:z P:z P:y P:y -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 10 16 7 72 76 53 81 78 37 69 71 19 40 50 5 43 14 43 71 37 57 22 69 40 W W W O O O O O O O O W O O W O W O O O O O O O -11.807 2.00 1094 A 2.62 2.28 2.24 2.24 1.87 1.87 1.74 1.69 1.57 1.42 1.41 1.37 1.16 1.13 1.11 1.11 1.10 1.09 1.07 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:y P:x P:z P:x P:y P:y P:x P:z P:x P:z P:y P:z P:y P:y P:x P:x P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 46 77 52 47 82 51 51 74 94 54 75 57 80 133 22 22 31 59 49 55 52 O O O O O O O O C O O O O C O O O O O O O -11.790 2.00 1095 A 2.18 1.78 1.69 1.59 1.57 1.50 1.49 1.35 1.35 1.33 1.32 1.31 1.28 1.20 1.18 1.17 1.17 1.14 1.13 1.12 1.12 1.11 1.11 1.09 1.08 1.08 1.05 1.04 1.04 1.02 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 3 1 1 3 1 1 1 3 1 3 1 1 3 3 1 P:z P:z P:z P:y P:z P:y P:y P:x P:y D:xy P:x P:z P:z P:y P:z D:z2 P:x P:y D:x2-y2 P:z P:z P:z D:x2-y2 P:z D:xz P:x P:y D:z2 D:yz P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 73 68 60 30 25 45 35 33 59 15 55 64 31 53 81 18 21 26 17 44 76 80 5 39 6 40 77 8 10 71 O O O O O O O O O W O O O O O W O O W O O O W O W O O W W O -11.785 2.00 1096 A 2.13 2.12 2.04 1.99 1.81 1.70 1.66 1.56 1.47 1.46 1.44 1.43 1.42 1.39 1.36 1.36 1.36 1.27 1.27 1.24 1.13 1.09 1.02 1.01 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 3 1 P:z D:xy P:y P:x P:x P:y P:x P:z P:x P:x P:y P:x P:x P:y P:z P:y P:z D:yz P:y P:z P:z P:z D:yz P:x -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 38 11 56 49 80 70 25 50 23 54 37 26 79 78 33 67 65 16 64 62 47 42 7 74 O W O O O O O O O O O O O O O O O W O O O O W O -11.782 2.00 1097 A 6.87 6.21 5.36 4.95 3.94 3.50 3.27 3.14 3.04 3.02 2.48 2.02 1.97 1.91 1.82 1.79 1.52 1.42 1.41 1.30 1.24 1.19 1.18 1.18 1.17 1.16 1.12 1.08 1.08 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x P:x P:x S P:x P:y S P:z P:z P:x S P:z P:z S P:z P:y S P:y S P:x S S S P:x P:y P:z S S P:z -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -7.353 -6.581 -5.048 -5.048 -6.581 -7.353 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 118 244 117 124 116 205 123 118 264 115 99 84 203 121 114 243 84 117 242 124 253 93 199 251 252 115 98 120 200 268 98 C H C C C H C C H C C N H C C H N C H C H C H H H C C C H H C -11.758 2.00 1098 A 8.53 7.81 6.96 4.91 4.86 3.81 3.29 3.12 2.99 2.65 2.34 2.29 1.99 1.91 1.66 1.50 1.45 1.35 1.31 1.28 1.16 1.14 1.08 1.08 1.08 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x P:z S S P:y P:x P:y S P:z P:z P:y P:y P:x S P:z P:x P:y P:x P:x S S P:x S S P:y -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -7.353 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -7.353 -7.353 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 163 193 162 172 343 353 161 171 163 192 86 105 105 106 161 358 170 86 86 172 166 364 361 165 190 345 164 C H C C H H C C C H N C C C C H C N N C C H H C H H C -11.737 2.00 1099 A 7.88 5.32 5.14 5.06 4.74 3.98 3.32 3.08 2.99 2.61 2.59 2.53 2.27 2.23 2.05 1.98 1.87 1.64 1.57 1.38 1.36 1.26 1.24 1.23 1.12 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:z P:z P:y S P:y P:x S P:y P:x P:x S P:x P:x S P:x P:z S S S P:z S P:z P:z S -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -7.353 -6.581 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 223 154 108 154 153 221 111 154 331 152 153 152 326 151 149 228 109 153 227 327 333 152 323 150 87 338 H C C C C H C C H C C C H C C H C C H H H C H C N H -11.719 2.00 1100 A 4.46 4.02 3.34 3.18 3.06 2.70 2.65 2.19 2.17 2.16 2.16 2.15 2.02 1.89 1.71 1.67 1.58 1.56 1.37 1.26 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:y S P:z S P:z P:z S P:y P:y P:z P:z P:x P:y P:z S P:z S P:y P:z P:x -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -7.353 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 181 400 180 398 178 377 177 92 396 179 91 83 179 181 181 184 384 180 378 90 176 92 C H C H C H C C H C C N C C C C H C H C C C -11.700 2.00 1101 A 2.43 2.29 2.07 2.06 1.96 1.92 1.90 1.90 1.88 1.88 1.80 1.72 1.57 1.43 1.42 1.17 1.17 1.16 1.14 1.13 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:x P:y P:x P:x P:x P:x P:y P:x P:z P:y P:x P:x P:x P:z P:z P:z P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 54 82 75 55 47 49 63 29 21 74 77 46 52 38 70 79 181 80 51 65 51 O O O O O O O O O O O O O O O O C O O O O -11.691 2.00 1102 A 6.23 5.21 3.72 3.56 3.24 3.10 2.83 2.69 2.64 2.59 2.47 2.40 2.34 2.20 2.03 1.72 1.57 1.53 1.49 1.49 1.48 1.40 1.38 1.23 1.17 1.11 1.11 1.03 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S P:y P:y P:z S P:x P:x P:x S P:z P:z P:x P:z S P:z P:z P:z S P:x P:x P:y P:z S S S S S P:z S S -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -7.353 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -7.353 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 196 166 165 107 354 166 172 170 188 169 171 164 86 341 106 163 165 187 165 86 168 166 191 194 195 346 361 107 343 351 H C C C H C C C H C C C N H C C C H C N C C H H H H H C H H -11.681 2.00 1103 A 6.52 5.69 4.08 3.55 2.88 2.79 2.71 2.64 2.48 2.15 1.90 1.84 1.63 1.08 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:y P:x P:x P:z P:y P:z P:z P:z P:y P:z P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 70 38 68 35 27 63 29 35 61 68 53 61 81 27 80 56 O O O O O O O O O O O O O O O O -11.674 2.00 1104 A 5.69 5.42 3.38 3.36 2.20 2.10 1.76 1.62 1.61 1.48 1.42 1.42 1.41 1.34 1.32 1.21 1.20 1.19 1.15 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:y P:z P:x P:y P:x P:z P:y P:y P:y P:y P:x P:y P:z P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 73 45 66 32 73 45 70 35 38 68 78 35 63 32 66 48 70 68 50 29 O O O O O O O O O O O O O O O O O O O O -11.619 2.00 1105 A 9.00 6.86 5.04 3.28 3.27 3.15 3.10 2.72 2.66 2.31 2.07 1.72 1.69 1.64 1.61 1.49 1.47 1.37 1.32 1.25 1.23 1.23 1.21 1.20 1.12 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z S P:x P:z P:x P:x P:y P:x S S P:y S P:x P:z S P:x P:y S P:x P:y S P:x P:z S -5.048 -6.581 -5.048 -6.581 -7.353 -7.353 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 148 293 147 300 85 85 142 101 139 103 306 233 145 239 140 146 297 139 138 236 144 101 302 141 103 312 C H C H N N C C C C H H C H C C H C C H C C H C C H -11.609 2.00 1106 A 5.21 3.53 3.45 3.36 3.36 2.97 2.96 2.19 2.15 1.97 1.44 1.40 1.37 1.24 1.16 1.11 1.10 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:z P:z S S S P:y P:y P:x P:y S P:y P:y S P:x P:y -5.048 -7.353 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -9.955 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -9.955 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.33 0.67 1.00 0.67 0.67 1.00 0.67 1.33 178 83 181 177 176 396 399 398 180 181 76 173 395 174 92 397 179 81 C N C C C H H H C C O C H C C H C O -11.603 2.00 1107 A 5.00 4.93 3.96 2.96 2.93 2.78 2.77 2.66 2.28 1.94 1.88 1.84 1.82 1.79 1.76 1.54 1.45 1.44 1.39 1.27 1.23 1.12 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:x P:z P:z P:y P:y P:y S P:x S S P:x P:y S P:z P:y P:y S P:z S P:z P:y S -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -7.353 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 96 276 127 126 130 95 88 136 270 96 274 281 134 135 216 125 112 134 286 136 214 135 129 206 C H C C C C N C H C H H C C H C C C H C H C C H -11.598 2.00 1108 A 9.43 8.99 7.58 6.49 4.22 4.10 3.90 3.33 3.15 3.03 2.83 2.82 2.42 2.26 2.01 1.96 1.94 1.54 1.51 1.38 1.34 1.27 1.13 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:z S P:x P:z S P:x P:z P:y S P:y P:x S P:z P:x S P:x P:y P:y S P:z S P:y P:y S -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 5.519 -6.581 -5.048 -5.048 -6.581 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.00 1.00 0.67 0.67 1.00 113 246 114 93 247 93 115 121 263 119 120 202 119 115 258 97 115 113 248 113 265 114 120 257 C H C C H C C C H C C H C C H C C C H C H C C H -11.597 2.00 1109 A 2.17 1.44 1.30 1.24 1.21 1.21 1.15 1.10 1.02 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:x P:z P:x P:y P:y P:y P:z P:y -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -7.353 -9.955 -9.955 -9.955 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 41 178 72 63 68 50 43 83 81 53 34 O C O O O O O N O O O -11.593 2.00 1110 A 3.47 2.39 1.97 1.56 1.36 1.20 1.18 1.16 1.02 1 1 1 1 1 1 1 1 1 P:z S P:z P:x S P:z P:z P:y P:x -5.048 -6.581 -5.048 -9.955 -6.581 -5.048 -7.353 -9.955 -5.048 0.67 1.00 0.67 1.33 1.00 0.67 1.00 1.33 0.67 151 228 150 42 229 149 87 68 108 C H C O H C N O C -11.586 2.00 1111 A 6.62 4.64 3.64 2.58 2.40 2.03 1.96 1.88 1.73 1.65 1.62 1.50 1.39 1.32 1.30 1.09 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z P:z S P:z P:x P:z P:z P:x S S P:y P:y S P:y P:z S -5.048 -6.581 -5.048 -7.353 -6.581 -5.048 -5.048 -5.048 -5.048 -7.353 -6.581 -6.581 -5.048 -5.048 -6.581 -7.353 -5.048 -6.581 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 151 228 150 87 229 149 108 160 111 87 319 326 154 151 324 87 159 223 C H C N H C C C C N H H C C H N C H -11.519 2.00 1112 A 1.98 1.96 1.88 1.87 1.83 1.73 1.73 1.71 1.51 1.46 1.28 1.26 1.21 1.14 1.14 1.14 1.13 1.07 1.07 1.06 1.03 1.03 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:y P:x P:x P:z P:z P:x P:z P:x D:xy P:y P:y P:x P:x P:z P:y P:z P:y P:x P:z P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 81 53 39 35 42 34 68 73 30 51 38 11 79 52 63 64 46 45 45 46 70 80 36 41 O O O O O O O O O O O W O O O O O O O O O O O O -11.506 2.00 1113 A 2.38 1.87 1.81 1.67 1.65 1.59 1.49 1.46 1.45 1.33 1.33 1.32 1.30 1.27 1.23 1.23 1.22 1.21 1.17 1.17 1.15 1.14 1.09 1.08 1.04 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:z D:xz P:x P:z P:y P:x P:z P:z P:z P:x P:x P:y P:x P:y P:x P:y P:z P:y P:x P:z P:z P:y -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 36 48 50 49 6 44 38 68 41 35 78 75 31 76 77 65 39 53 42 80 47 81 69 76 54 O O O O W O O O O O O O O O O O O O O O O O O O O -11.487 2.00 1114 A 3.04 2.99 2.83 2.66 1.97 1.86 1.79 1.79 1.73 1.67 1.65 1.62 1.61 1.49 1.48 1.46 1.41 1.34 1.24 1.22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 3 1 P:z P:z P:z P:z P:z P:y P:z P:y P:z P:z P:y P:y P:y P:y P:y P:y D:yz P:y D:yz P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 43 71 37 69 72 40 50 72 40 81 69 43 37 71 53 78 16 48 10 76 O O O O O O O O O O O O O O O O W O W O -11.476 2.00 1115 A 3.88 3.70 2.91 2.57 2.42 2.38 2.35 2.22 2.19 2.09 1.88 1.70 1.54 1.53 1.37 1.20 1.14 1.13 1.09 1.09 1.06 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:x S P:y P:y P:x S S P:x P:x P:y P:y P:y S P:x S P:z S S P:y P:z P:z -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -7.353 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -9.955 -5.048 -9.955 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.33 0.67 1.33 154 222 151 229 152 108 157 225 331 149 111 87 160 111 334 156 319 149 226 326 75 111 47 C H C H C C C H H C C N C C H C H C H H O C O -11.476 2.00 1116 A 10.00 8.73 8.65 7.62 7.23 5.82 5.61 3.11 2.79 2.68 2.58 1.64 1.43 1.34 1.19 1.10 1.07 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 P:y P:y P:y P:y S S S P:z S P:z P:y P:x S P:y S P:x P:z P:y P:y -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 5.519 -6.581 -5.048 -5.048 5.519 -5.048 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.00 1.00 0.67 0.67 0.00 0.67 99 118 116 113 243 248 253 117 261 93 115 113 265 116 263 117 99 99 121 C C C C H H H C H C C C H C H C C C C -11.467 2.00 1117 A 2.00 1.86 1.75 1.74 1.59 1.54 1.51 1.39 1.32 1.28 1.21 1.16 1.15 1.15 1.15 1.12 1.11 1.11 1.11 1.10 1.10 1.06 1.02 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y S P:y P:x P:y P:z S P:x S P:x P:z P:x P:y P:y P:y P:x P:x P:y P:x P:x P:x P:z S P:y -9.955 -5.048 -6.581 -9.955 -5.048 -9.955 -9.955 -6.581 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -5.048 -5.048 -9.955 -6.581 -9.955 1.33 0.67 1.00 1.33 0.67 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.33 0.67 0.67 0.67 1.33 1.33 1.33 0.67 0.67 1.33 1.00 1.33 74 154 222 75 151 46 47 229 77 331 51 65 78 80 108 152 149 50 31 81 111 157 30 225 64 O C H O C O O H O H O O O O C C C O O O C C O H O -11.433 2.00 1118 A 12.39 9.74 9.62 8.44 7.23 4.06 3.57 3.29 2.94 2.60 2.30 1.82 1.49 1.33 1.23 1.20 1.09 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 P:y P:y S P:y S P:z S P:x P:x P:z S P:y P:x P:z P:y P:y P:z P:x P:y -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 5.519 -5.048 -5.048 5.519 -5.048 -5.048 -5.048 -5.048 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.00 0.67 0.67 0.00 0.67 0.67 0.67 0.67 107 164 195 166 354 165 360 170 166 169 188 107 172 171 164 171 106 164 168 C C H C H C H C C C H C C C C C C C C -11.378 2.00 1119 A 5.77 3.61 2.18 2.15 2.09 1.72 1.61 1.61 1.60 1.54 1.32 1.31 1.31 1.30 1.29 1.29 1.26 1.12 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z S P:x P:x P:z P:x P:x S P:z P:z P:x P:z P:z P:x P:x P:z P:y -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -5.048 -9.955 -6.581 -9.955 -5.048 -5.048 -9.955 -5.048 -9.955 -5.048 -9.955 -9.955 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 0.67 1.33 1.00 1.33 0.67 0.67 1.33 0.67 1.33 0.67 1.33 1.33 81 50 48 78 295 48 49 47 101 81 300 74 146 148 41 148 79 147 79 39 O O O O H O O O C O H O C C O C O C O O -11.377 2.00 1120 A 9.42 8.95 8.57 7.59 3.54 3.06 3.05 2.55 2.54 2.50 2.37 2.23 2.17 2.10 2.06 1.70 1.60 1.45 1.38 1.16 1.11 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:z P:z S P:z P:x S S P:x S S S S P:y P:z P:x P:x P:z P:x P:x P:z S S P:z -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -7.353 -5.048 -5.048 5.519 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.00 0.67 0.67 0.67 1.00 1.00 0.67 95 127 213 125 136 289 280 126 269 287 281 215 130 88 130 125 125 134 128 94 270 217 96 C C H C C H H C H H H H C N C C C C C C H H C -11.363 2.00 1121 A 7.41 4.25 2.67 2.22 2.18 1.91 1.79 1.71 1.68 1.65 1.57 1.43 1.36 1.36 1.34 1.28 1.25 1.20 1.14 1.13 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:y P:y P:y P:y P:x P:y P:z P:x P:x P:z P:z P:y P:x P:x P:z P:z P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 53 78 46 41 75 76 59 78 54 34 77 33 36 41 42 62 48 25 42 28 48 O O O O O O O O O O O O O O O O O O O O O -11.357 2.00 1122 A 2.96 2.76 2.71 2.59 2.49 2.27 2.27 2.05 1.98 1.94 1.90 1.89 1.78 1.58 1.52 1.44 1.42 1.39 1.37 1.37 1.32 1.25 1.22 1.17 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:z P:z P:x P:x P:y P:z P:y P:y P:y P:y P:z P:z P:z P:y P:x P:z P:y P:z P:z P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 39 76 31 30 64 44 58 24 65 33 76 67 50 44 48 62 36 39 25 78 48 53 52 59 51 O O O O O O O O O O O O O O O O O O O O O O O O O -11.343 2.00 1123 A 6.09 6.08 5.52 4.99 4.91 3.36 2.81 2.72 2.67 2.63 2.47 2.41 2.25 2.15 2.12 2.03 1.95 1.93 1.75 1.73 1.67 1.44 1.21 1.10 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x P:y S S S P:y P:z P:z P:y P:x P:y S P:y P:x P:x P:z P:x P:y P:y S P:x P:z P:y -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 108 326 154 152 222 229 331 150 153 149 111 151 108 332 151 152 153 108 155 156 149 337 160 111 157 C H C C H H H C C C C C C H C C C C C C C H C C C -11.337 2.00 1124 A 8.96 7.81 6.93 6.76 6.38 4.99 4.56 4.56 3.72 2.35 1.48 1.38 1.32 1.29 1.23 1.16 1.12 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 P:x S S P:x P:x P:y P:y P:y S P:z P:y P:z S P:x P:x P:x S P:y -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 5.519 -5.048 -6.581 -5.048 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.00 0.67 1.00 0.67 161 191 353 105 163 162 163 105 359 162 161 172 342 170 105 166 347 171 C H H C C C C C H C C C H C C C H C -11.334 2.00 1125 A 10.25 8.55 6.72 4.37 4.37 4.15 2.97 2.77 2.48 1.50 1.45 1.41 1.38 1.32 1.13 1.05 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 P:x S P:x P:x P:x S S P:x S P:y P:z P:y P:y S P:x P:z S P:y -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 5.519 -5.048 -6.581 -5.048 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.00 0.67 1.00 0.67 92 379 179 181 180 399 385 173 381 181 178 180 92 396 92 181 390 89 C H C C C H H C H C C C C H C C H C -11.315 2.00 1126 A 6.04 5.11 4.86 4.15 3.74 3.25 2.80 2.17 2.05 1.93 1.87 1.34 1.24 1.21 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:x S P:x P:z P:x S P:z P:y P:z P:z P:y P:y P:y -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -9.955 -5.048 -9.955 -5.048 -9.955 -5.048 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.33 0.67 1.33 0.67 1.33 0.67 295 101 148 300 147 146 146 299 148 50 101 74 146 81 148 H C C H C C C H C O C O C O C -11.284 2.00 1127 A 11.71 9.71 7.78 6.41 5.20 4.14 3.97 3.67 3.51 3.39 2.28 1.76 1.57 1.55 1.38 1.37 1.13 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:z S S P:z P:x P:x P:x S P:y S P:z S S S P:z P:y -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -7.353 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 93 264 115 245 246 114 115 84 118 244 97 250 121 263 256 200 99 124 C H C H H C C N C H C H C H H H C C -11.269 2.00 1128 A 4.43 3.40 3.40 3.23 2.72 2.68 2.44 2.22 2.01 1.99 1.82 1.72 1.49 1.39 1.27 1.17 1.10 1.08 1.06 1.05 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 1 1 1 3 P:z P:x P:x P:x P:x P:y P:y P:x P:y P:x P:y P:z P:z P:z P:y D:yz D:yz P:y P:x P:z P:y D:x2-y2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 46 52 71 51 40 69 37 80 74 79 65 69 32 37 46 8 9 66 72 31 29 9 O O O O O O O O O O O O O O O W W O O O O W -11.256 2.00 1129 A 2.34 2.16 2.10 1.92 1.84 1.83 1.73 1.71 1.66 1.51 1.48 1.48 1.48 1.42 1.34 1.28 1.27 1.16 1.14 1.14 1.13 1.12 1.10 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 3 P:y P:y P:x P:z P:x P:x P:x P:x P:x P:z P:x P:x D:xy P:y P:x P:y P:z P:x P:x P:z P:x P:y P:x P:z D:x2-y2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 82 49 40 77 47 43 72 71 27 71 75 61 4 52 54 40 59 46 82 54 74 72 37 69 6 O O O O O O O O O O O O W O O O O O O O O O O O W -11.248 2.00 1130 A 5.43 4.36 3.56 3.44 3.27 3.05 2.86 2.62 2.09 1.87 1.84 1.81 1.70 1.69 1.63 1.63 1.60 1.42 1.38 1.37 1.30 1.24 1.21 1.10 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:z P:x P:y P:y S P:z S S P:y P:z S P:x P:z P:z P:z P:x P:x P:x P:z P:x S S S -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 135 276 134 127 96 136 269 133 274 284 95 131 211 94 136 96 132 136 134 131 126 96 214 209 213 C H C C C C H C H H C C H C C C C C C C C C H H H -11.243 2.00 1131 A 5.44 4.82 3.89 3.45 3.44 3.34 2.94 2.75 2.67 2.64 2.55 2.46 2.40 2.17 2.17 2.11 2.07 1.93 1.45 1.21 1.19 1.17 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:x P:x P:z P:z P:y P:y P:z P:z P:y P:z P:y P:y P:y P:z P:z P:z P:z P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 43 72 69 37 40 71 31 64 72 60 26 62 28 37 43 65 30 69 33 59 60 28 67 O O O O O O O O O O O O O O O O O O O O O O O -11.200 2.00 1132 A 3.81 3.72 3.26 2.69 2.56 2.02 1.84 1.78 1.51 1.48 1.44 1.30 1.29 1.26 1.22 1.20 1.18 1.16 1.12 1.11 1.10 1.07 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:x P:x S P:z P:z P:z P:y S P:z P:y P:z P:y P:x P:y S S P:z P:z P:z P:x P:x P:z -6.581 -5.048 -5.048 -5.048 -6.581 -9.955 -9.955 -5.048 -9.955 -6.581 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 -6.581 -6.581 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 1.00 0.67 0.67 0.67 1.00 1.33 1.33 0.67 1.33 1.00 0.67 0.67 1.33 1.33 1.33 1.33 1.00 1.00 0.67 1.33 1.33 1.33 1.33 1.33 397 178 91 176 377 46 64 89 74 374 176 177 31 44 40 75 393 383 91 42 59 54 72 63 H C C C H O O C O H C C O O O O H H C O O O O O -11.196 2.00 1133 A 5.53 5.11 3.99 3.64 3.53 3.45 2.88 2.81 2.24 2.09 2.09 2.02 2.00 1.99 1.96 1.84 1.81 1.66 1.61 1.52 1.32 1.31 1.29 1.25 1.19 1.19 1.19 1.13 1.10 1.08 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:x P:z S P:z S P:z P:x P:x P:y P:z P:x S P:z S P:z P:x P:y P:y S P:z S S S S P:y S P:y P:z P:y P:y -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 124 204 120 93 263 122 260 119 115 121 124 115 98 205 113 262 121 97 119 99 258 116 201 202 257 250 123 242 115 118 114 121 C H C C H C H C C C C C C H C H C C C C H C H H H H C H C C C C -11.174 2.00 1134 A 2.32 2.20 1.88 1.60 1.48 1.41 1.40 1.35 1.35 1.34 1.25 1.24 1.22 1.22 1.18 1.13 1.09 1.07 1.05 1.03 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:x P:x P:x S P:x P:x S P:z P:z P:y P:x P:z P:y P:y P:z P:y P:x P:x -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -6.581 -9.955 -5.048 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.00 1.33 0.67 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 46 30 78 65 178 79 67 397 25 91 377 53 47 77 54 40 71 50 49 80 176 33 O O O O C O O H O C H O O O O O O O O O C O -11.139 2.00 1135 A 6.02 4.43 3.51 3.12 2.43 2.42 2.40 1.83 1.69 1.50 1.16 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 3 P:x P:y P:y P:x P:z P:y P:z P:z P:x P:x P:y P:x D:xy -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 51 74 52 52 51 75 74 75 48 79 46 49 12 O O O O O O O O O O O O W -11.128 2.00 1136 A 3.17 2.76 2.60 2.52 2.45 2.30 2.27 2.26 2.14 2.00 1.96 1.92 1.90 1.52 1.46 1.37 1.30 1.25 1.17 1.16 1.15 1.14 1.14 1.12 1.10 1.09 1.03 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:x P:x P:x S P:x P:z P:y S P:x S S P:y P:z S S S P:x S S P:x P:x P:z P:x P:x P:x P:y -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -9.955 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -9.955 -6.581 -6.581 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.33 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.33 1.00 1.00 0.67 1.33 1.33 1.33 1.33 1.33 0.67 136 133 127 94 132 134 269 131 131 82 213 96 278 285 95 132 284 210 214 49 270 280 95 77 54 74 47 46 131 C C C C C C H C C O H C H H C C H H H O H H C O O O O O C -11.127 2.00 1137 A 3.60 2.90 1.82 1.79 1.73 1.64 1.50 1.49 1.46 1.43 1.41 1.41 1.36 1.35 1.35 1.34 1.33 1.27 1.18 1.11 1.08 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:x P:x P:x P:x P:x P:x P:x P:y P:x P:y P:x S P:z P:z P:x P:x S P:x P:z S -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 -5.048 -6.581 -9.955 -5.048 -9.955 -5.048 -6.581 -5.048 -9.955 -6.581 1.33 1.33 0.67 1.33 1.33 1.33 1.33 0.67 0.67 1.33 1.33 1.33 1.33 0.67 1.00 1.33 0.67 1.33 0.67 1.00 0.67 1.33 1.00 82 49 136 47 46 74 75 132 133 27 54 82 49 94 269 54 127 61 134 278 131 77 213 O O C O O O O C C O O O O C H O C O C H C O H -11.118 2.00 1138 A 5.77 5.11 4.72 4.62 2.61 2.10 1.83 1.75 1.71 1.70 1.36 1.21 1.15 1.13 1.09 1.08 1.04 1.02 1 1 1 1 1 1 1 1 3 1 1 1 3 1 1 1 1 3 P:x P:x P:y P:x P:y P:y P:x P:z D:x2-y2 P:y P:y P:y D:x2-y2 P:z P:y P:y P:y D:yz -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 52 51 47 80 74 54 82 75 9 29 35 49 11 38 79 66 77 8 O O O O O O O O W O O O W O O O O W -11.114 2.00 1139 A 6.44 5.41 4.30 3.82 2.66 2.39 2.12 1.68 1.67 1.63 1.63 1.47 1.43 1.29 1.26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:y P:y P:x P:x P:z P:x P:z P:y P:x P:y P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 80 54 53 82 81 82 40 23 71 54 54 52 47 57 49 O O O O O O O O O O O O O O O -11.111 2.00 1140 A 6.21 5.72 4.60 4.26 3.67 3.16 2.83 2.17 1.88 1.70 1.69 1.46 1.40 1.39 1.37 1.22 1.17 1.06 1.05 1.04 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:x P:x P:y P:y S S S P:x P:y P:x S P:y P:z S S P:x P:x S S P:y S P:x -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -9.955 -9.955 -6.581 -6.581 -5.048 -6.581 5.519 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.33 1.33 1.00 1.00 0.67 1.00 0.00 155 157 156 111 226 329 331 160 110 158 334 150 110 330 335 82 54 322 318 151 317 155 C C C C H H H C C C H C C H H O O H H C H C -11.104 2.00 1141 A 5.11 2.76 2.41 2.22 2.03 1.82 1.76 1.76 1.54 1.51 1.46 1.27 1.21 1.12 1.11 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:x P:x P:x P:x P:x S S P:x P:x P:y P:x P:x P:x -9.955 -9.955 -9.955 -5.048 -9.955 -5.048 -9.955 -9.955 -6.581 -6.581 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 0.67 1.33 0.67 1.33 1.33 1.00 1.00 0.67 1.33 1.33 1.33 1.33 1.33 46 46 74 91 48 178 76 80 397 377 176 54 47 40 79 71 O O O C O C O O H H C O O O O O -11.100 2.00 1142 A 5.25 5.05 4.47 4.34 4.16 3.95 3.07 3.01 2.73 2.71 2.61 2.20 2.16 2.10 1.81 1.73 1.56 1.50 1.42 1.25 1.13 1.11 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S P:x P:x P:z S S S P:z P:z S S S P:y P:y S S P:y S P:y S -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -7.353 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 172 170 106 189 169 167 107 347 342 354 166 86 343 348 356 165 171 196 349 162 346 169 357 C C C H C C C H H H C N H H H C C H H C H C H -11.090 2.00 1143 A 4.15 4.07 2.97 1.75 1.64 1.53 1.50 1.46 1.45 1.43 1.42 1.42 1.38 1.38 1.35 1.24 1.23 1.21 1.19 1.17 1.13 1.09 1.03 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:z P:z P:y P:z P:x P:z P:y P:z P:y P:z P:y P:x P:y P:y P:y P:z P:y P:y P:y P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 72 43 80 37 77 71 60 26 52 69 40 62 28 64 52 74 43 25 49 75 72 51 77 79 73 O O O O O O O O O O O O O O O O O O O O O O O O O -11.084 2.00 1144 A 8.05 3.10 2.66 2.48 2.00 1.79 1.76 1.64 1.55 1.51 1.41 1.24 1.09 1.04 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:x P:y P:y P:y P:x P:y P:z P:z P:y P:x P:x P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 79 75 51 52 69 47 75 71 52 47 80 65 25 49 51 40 O O O O O O O O O O O O O O O O -11.073 2.00 1145 A 5.09 4.59 3.51 1.85 1.75 1.75 1.18 1.16 1.15 1.14 1.13 1.06 1 1 1 1 1 1 1 1 1 1 1 3 P:x P:y P:x P:y P:z P:x P:x P:y P:z P:y P:z D:xy -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 0.80 82 74 77 46 77 52 62 175 55 75 36 20 O O O O O O O C O O O W -11.064 2.00 1146 A 3.84 2.95 2.71 2.55 2.53 2.42 2.37 2.35 1.90 1.74 1.58 1.47 1.41 1.31 1.23 1.20 1.18 1.16 1.14 1.13 1.11 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:x P:y P:x P:x P:x P:x P:x P:x P:y P:z P:y P:y P:z P:x P:z P:y P:y P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 39 44 36 34 41 47 70 45 38 42 50 73 42 35 68 75 68 54 34 74 80 41 35 O O O O O O O O O O O O O O O O O O O O O O O -11.036 2.00 1147 A 4.24 3.43 3.05 2.59 2.43 2.22 2.17 2.10 2.10 1.80 1.58 1.53 1.49 1.45 1.36 1.30 1.29 1.22 1.13 1.09 1.07 1.07 1.06 1.05 1.02 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 3 1 1 1 3 1 1 1 1 P:z P:z P:z P:z P:y P:x P:y P:z D:xz P:z P:z P:z P:y P:y P:y P:y D:z2 P:x P:x P:z D:xz P:y P:y P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 77 79 49 52 80 81 51 40 17 51 82 54 79 71 54 49 15 79 25 72 6 77 33 82 53 O O O O O O O O W O O O O O O O W O O O W O O O O -11.033 2.00 1148 A 6.81 5.75 3.50 3.22 2.85 2.38 2.36 2.21 2.13 1.75 1.37 1.33 1.24 1.12 1.08 1.08 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 P:x P:y P:x P:x P:x P:z P:z P:x P:y P:y P:y P:z P:z D:x2-y2 S P:x S P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -4.382 -6.581 -9.955 -6.581 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 0.80 1.00 1.33 1.00 1.33 49 47 77 79 80 78 47 48 49 137 50 80 23 6 234 78 308 21 O O O O O O O O O C O O O W H O H O -11.031 2.00 1149 A 3.58 3.46 2.55 2.31 2.30 2.24 1.85 1.77 1.56 1.40 1.35 1.30 1.16 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:y P:z P:y P:x P:z P:y P:z P:z P:z P:x P:z S -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.00 54 75 77 46 74 52 54 47 137 78 52 80 48 48 234 O O O O O O O O C O O O O O H -11.027 2.00 1150 A 5.66 5.14 4.84 4.50 3.70 3.57 3.48 3.36 3.17 3.03 2.65 2.45 2.27 2.23 2.14 1.95 1.84 1.56 1.50 1.49 1.40 1.34 1.17 1.13 1.12 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S P:y P:x S P:z S P:y S S S P:z P:z P:x P:z P:z P:x S P:y S P:x P:x P:z S S -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -7.353 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 188 169 189 104 169 356 163 350 167 351 361 355 105 161 164 169 168 167 358 86 194 107 166 104 191 192 H C H C C H C H C H H H C C C C C C H N H C C C H H -11.022 2.00 1151 A 3.67 3.28 3.04 2.65 2.37 1.97 1.91 1.86 1.57 1.55 1.29 1.22 1.15 1.10 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:z P:x P:y P:y P:z P:z P:x P:x P:y P:y P:z P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -5.048 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 0.67 1.33 53 74 51 75 76 75 52 74 76 52 49 184 82 81 178 54 O O O O O O O O O O O C O O C O -11.010 2.00 1152 A 3.56 3.51 3.35 3.27 2.26 2.14 1.68 1.67 1.64 1.62 1.37 1.25 1.25 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:y P:z P:x P:y P:y P:x P:x P:y P:x P:y P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -5.048 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 0.67 1.33 75 51 75 46 46 80 74 47 76 48 137 79 50 184 74 O O O O O O O O O O C O O C O -10.993 2.00 1153 A 4.98 4.02 3.67 3.38 2.26 2.20 1.82 1.41 1.40 1.36 1.33 1.32 1.25 1.24 1.23 1.16 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:x P:x P:y P:y P:y P:x S P:x S P:x P:y P:z P:y S -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -6.581 -9.955 -6.581 -9.955 -5.048 -9.955 -9.955 -6.581 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.00 1.33 1.00 1.33 0.67 1.33 1.33 1.00 49 77 81 82 54 137 50 82 51 234 53 308 80 139 48 54 237 O O O O O C O O O H O H O C O O H -10.991 2.00 1154 A 6.54 5.38 5.00 4.45 3.22 2.03 1.89 1.78 1.78 1.77 1.42 1.39 1.29 1.29 1.29 1.15 1.15 1.14 1.13 1.05 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 3 1 3 3 1 P:y P:z P:z P:z P:y P:x P:z D:yz D:yz P:y P:x P:x P:x P:z P:z D:xz P:y D:xz D:z2 P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 76 53 81 48 53 42 76 10 19 81 78 50 74 67 25 14 78 10 5 44 O O O O O O O W W O O O O O O W O W W O -10.975 2.00 1155 A 8.03 5.14 4.07 3.04 2.24 2.13 2.08 2.01 1.91 1.62 1.34 1.29 1.28 1.22 1.05 1.04 1.02 1.01 1.00 1 1 1 1 1 3 1 1 1 3 1 1 1 1 3 1 1 1 3 P:z P:y P:z P:y P:z D:yz P:z P:x P:x D:yz P:x P:z P:y P:z D:x2-y2 P:x P:x P:x D:z2 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 78 48 50 78 76 16 48 77 76 7 41 60 53 28 5 81 50 34 14 O O O O O W O O O W O O O O W O O O W -10.950 2.00 1156 A 4.26 2.66 2.53 2.24 1.93 1.80 1.72 1.66 1.54 1.40 1.35 1.32 1.27 1.23 1.14 1.08 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y P:z P:y P:z S P:z P:z P:y S S S P:z P:z S P:x S -9.955 -6.581 -5.048 -9.955 -9.955 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -9.955 -6.581 1.33 1.00 0.67 1.33 1.33 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.33 1.00 50 265 115 76 81 99 204 124 118 124 262 254 205 122 116 242 48 253 O H C O O C H C C C H H H C C H O H -10.945 2.00 1157 A 3.51 2.52 2.36 2.34 2.32 2.24 2.09 2.05 1.96 1.92 1.83 1.78 1.73 1.47 1.43 1.43 1.21 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:z S P:y S S S P:z P:z P:z S P:y P:y S S S -9.955 -5.048 -5.048 -9.955 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -9.955 -6.581 -6.581 -6.581 1.33 0.67 0.67 1.33 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.33 1.00 1.00 1.00 50 99 118 76 265 115 262 254 204 124 116 122 242 124 81 260 253 205 O C C O H C H H H C C C H C O H H H -10.929 2.00 1158 A 8.70 8.35 5.31 4.61 4.56 3.36 3.36 3.08 2.89 2.79 2.60 2.18 2.15 2.13 2.13 2.06 2.03 2.01 1.92 1.90 1.83 1.73 1.43 1.31 1.21 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:x S S P:x P:y S P:y P:y P:z S S S P:y P:x S S P:x S P:z P:y P:z P:z S P:y P:x -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 217 130 112 288 216 130 128 275 133 131 128 283 271 210 130 134 285 282 96 277 134 129 136 129 284 135 127 H C C H H C C H C C C H H H C C H H C H C C C C H C C -10.920 2.00 1159 A 3.11 2.78 2.52 2.12 2.07 2.06 2.03 2.03 1.82 1.62 1.55 1.49 1.36 1.36 1.34 1.27 1.25 1.10 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 3 P:y P:y P:x P:z P:y P:z P:z P:x P:x P:z P:x P:y D:yz P:y P:y P:y P:z P:z P:x D:x2-y2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 76 53 50 42 48 45 50 78 40 64 81 69 10 41 81 30 73 25 53 7 O O O O O O O O O O O O W O O O O O O W -10.912 2.00 1160 A 3.27 3.24 2.49 2.40 2.26 2.07 2.04 1.94 1.93 1.85 1.73 1.70 1.70 1.69 1.53 1.49 1.45 1.38 1.33 1.22 1.21 1.18 1.14 1.12 1.10 1.09 1.09 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 3 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:z P:z P:y P:z P:z P:y P:y P:y P:z P:y P:y P:z P:x D:x2-y2 P:y D:xy P:z P:y P:y P:y P:z P:y P:x P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 43 72 35 68 70 31 50 33 62 65 48 28 36 72 38 71 67 14 37 7 38 39 68 43 39 76 40 26 60 O O O O O O O O O O O O O O O O O W O W O O O O O O O O O -10.908 2.00 1161 A 3.37 3.20 2.85 2.44 2.44 2.31 1.88 1.88 1.74 1.73 1.68 1.67 1.65 1.63 1.52 1.42 1.38 1.34 1.31 1.28 1.25 1.22 1.13 1.10 1.08 1.07 1.06 1.05 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 3 1 1 1 1 1 P:x P:z P:z P:x P:x P:y P:y P:x P:y P:x P:y P:z P:z P:x P:z P:z P:z P:z P:y P:y P:x D:xz P:z D:z2 P:y P:z P:z P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 71 48 76 78 53 73 30 50 37 40 42 59 45 81 81 37 41 44 45 68 25 10 64 14 35 28 53 34 50 O O O O O O O O O O O O O O O O O O O O O W O W O O O O O -10.901 2.00 1162 A 14.32 11.40 7.13 6.24 5.55 4.56 4.10 3.01 1.73 1.44 1.43 1.35 1.29 1.25 1.25 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S S P:x P:y P:y S S P:z P:x P:z S P:z P:x P:x -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -7.353 -5.048 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 127 212 286 214 125 95 125 280 281 127 127 95 211 133 88 132 C H H H C C C H H C C C H C N C -10.896 2.00 1163 A 4.79 4.19 3.44 3.21 3.08 3.06 2.30 2.15 1.77 1.53 1.49 1.48 1.43 1.39 1.31 1.24 1.20 1.17 1.14 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x S S P:y P:x P:x P:y P:y P:y P:z P:y S S S P:x S S P:y P:x -9.955 -9.955 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -9.955 -6.581 -6.581 -9.955 -5.048 1.33 1.33 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.33 1.00 1.00 1.33 0.67 78 79 311 236 143 145 143 148 127 101 145 146 310 212 298 77 294 238 50 147 O O H H C C C C C C C C H H H O H H O C -10.886 2.00 1164 A 5.59 5.42 4.59 4.56 4.53 4.39 2.33 2.30 2.28 2.18 2.08 2.02 1.83 1.74 1.70 1.57 1.28 1.13 1.07 1.07 1.06 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y S P:y S S P:x P:y P:z S P:y S P:y P:z S P:z S S P:y P:y S S P:y -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 146 298 101 294 148 301 303 147 100 139 233 142 308 139 148 240 146 234 241 140 137 235 238 103 C H C H C H H C C C H C H C C H C H H C C H H C -10.878 2.00 1165 A 8.12 6.55 5.67 5.41 4.14 3.87 2.50 2.41 2.09 1.77 1.61 1.56 1.41 1.28 1.25 1.18 1.17 1.13 1.10 1.07 1.07 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x S P:x S S P:z S S S P:y P:z P:z P:x S S P:z P:z S P:z P:z -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 124 259 122 203 98 252 205 97 249 257 242 122 116 115 118 254 262 121 118 251 119 98 C H C H C H H C H H H C C C C H H C C H C C -10.874 2.00 1166 A 2.89 2.78 2.40 2.06 2.02 1.97 1.80 1.78 1.67 1.67 1.62 1.61 1.42 1.41 1.37 1.36 1.26 1.24 1.14 1.09 1.05 1.03 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z S P:x S S S S S P:z P:z S P:z P:x P:z S S P:y P:z P:x S S P:x S -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -9.955 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.33 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 175 184 392 124 393 370 381 373 367 90 53 259 179 122 182 203 366 178 181 98 375 399 173 252 C C H C H H H H H C O H C C C H H C C C H H C H -10.847 2.00 1167 A 4.48 4.39 4.23 3.78 3.78 3.70 3.55 3.29 3.09 2.92 2.87 2.85 2.79 2.53 2.40 2.39 2.39 2.34 1.97 1.93 1.86 1.85 1.82 1.43 1.31 1.31 1.27 1.26 1.25 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:y P:z S S S S S S P:x S P:x P:z S P:y P:z P:x P:y S P:x P:y P:y P:z S P:x P:y P:x P:x P:x -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -7.353 -5.048 -5.048 -5.048 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 323 151 160 154 318 227 319 336 330 333 158 327 160 152 221 109 108 110 149 325 149 150 111 158 324 108 87 153 151 152 H C C C H H H H H H C H C C H C C C C H C C C C H C N C C C -10.809 2.00 1168 A 8.36 7.17 6.87 6.46 4.60 4.49 4.37 4.31 2.62 2.58 2.43 2.15 2.07 1.99 1.90 1.81 1.71 1.63 1.54 1.48 1.40 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z S P:y P:y S S P:z P:y P:y S S P:y P:y S P:z P:x P:x S P:z P:z P:x S -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -7.353 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -7.353 -5.048 -5.048 -6.581 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 115 124 265 113 123 204 248 122 84 118 260 243 99 116 263 93 98 124 251 84 123 115 262 C C H C C H H C N C H H C C H C C C H N C C H -10.760 2.00 1169 A 7.88 5.92 5.87 5.86 4.92 4.67 4.67 3.80 3.79 3.02 2.71 2.70 2.70 2.64 1.75 1.75 1.68 1.61 1.59 1.53 1.50 1.46 1.35 1.30 1.22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:x P:x S P:x P:x S S P:x P:x S P:x S S P:y S P:z S P:x P:y S P:y S S S P:x -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -7.353 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 5.519 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.00 130 128 282 112 134 289 215 96 136 275 88 277 269 129 216 95 285 95 131 279 94 271 281 283 128 C C H C C H H C C H N H H C H C H C C H C H H H C -10.746 2.00 1170 A 2.41 2.39 1.87 1.45 1.27 1.22 1.19 1.16 1.13 1.06 1.06 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y S P:z S P:x P:y P:x P:z P:x P:x P:z P:z -9.955 -5.048 -6.581 -5.048 -6.581 -9.955 -5.048 -9.955 -9.955 -5.048 -5.048 -5.048 -5.048 1.33 0.67 1.00 0.67 1.00 1.33 0.67 1.33 1.33 0.67 0.67 0.67 0.67 81 184 365 145 366 44 142 30 74 174 175 102 90 O C H C H O C O O C C C C -10.742 2.00 1171 A 6.08 5.47 5.20 4.85 3.92 3.58 3.16 2.55 2.47 2.38 2.14 1.97 1.97 1.90 1.88 1.81 1.63 1.47 1.41 1.27 1.27 1.18 1.16 1.07 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S S S P:y P:y S P:x P:y S S P:x P:x P:x P:y S S P:y S P:x P:x S P:y P:y -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -7.353 -6.581 -6.581 -5.048 -5.048 -7.353 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 161 105 163 358 352 192 166 169 195 172 86 189 191 170 106 86 161 341 188 104 351 169 104 356 171 167 C C C H H H C C H C N H H C C N C H H C H C C H C C -10.738 2.00 1172 A 3.18 2.49 2.32 2.02 1.97 1.72 1.68 1.62 1.57 1.45 1.27 1.27 1.19 1.17 1.17 1.05 1.02 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:z P:z S P:y S S P:z S P:x P:y P:x P:x S P:z P:x S P:y -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -9.955 -5.048 -9.955 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.33 0.67 1.33 0.67 1.00 0.67 0.67 1.00 0.67 184 365 92 179 378 160 384 366 181 400 64 109 31 174 325 90 175 371 182 C H C C H C H H C H O C O C H C C H C -10.737 2.00 1173 A 3.19 2.87 2.22 2.21 2.15 2.03 1.97 1.77 1.44 1.38 1.37 1.28 1.25 1.25 1.15 1.08 1.06 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:y S S S S P:z P:y S P:z S S P:y S S P:y -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 145 160 142 102 109 237 325 310 241 159 103 322 143 317 304 158 319 238 140 C C C C C H H H H C C H C H H C H H C -10.731 2.00 1174 A 2.74 2.34 1.93 1.90 1.85 1.78 1.78 1.70 1.62 1.57 1.51 1.39 1.30 1.28 1.26 1.23 1.16 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:y P:z S P:y P:y P:x P:y P:y P:x S P:y P:z P:y P:y P:x -5.048 -9.955 -9.955 -9.955 -5.048 -6.581 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 0.67 1.33 1.33 1.33 0.67 1.00 1.33 1.33 1.33 1.33 0.67 1.33 1.00 1.33 1.33 1.33 1.33 1.33 145 67 71 33 102 237 59 36 43 42 142 37 310 62 48 34 28 69 C O O O C H O O O O C O H O O O O O -10.718 2.00 1175 A 2.96 2.28 2.19 2.14 1.89 1.71 1.62 1.60 1.58 1.54 1.45 1.44 1.33 1.28 1.27 1.25 1.25 1.17 1.15 1.10 1.01 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:x S S P:z P:z D:x2-y2 P:x S P:z S S P:z P:z P:x P:y P:x P:x -5.048 -5.048 -9.955 -9.955 -9.955 -6.581 -6.581 -5.048 -5.048 -4.382 -9.955 -6.581 -9.955 -6.581 -6.581 -5.048 -9.955 -9.955 -5.048 -9.955 -9.955 0.67 0.67 1.33 1.33 1.33 1.00 1.00 0.67 0.67 0.80 1.33 1.00 1.33 1.00 1.00 0.67 1.33 1.33 0.67 1.33 1.33 160 109 39 65 31 318 325 108 159 16 60 327 62 319 333 154 41 30 158 64 26 C C O O O H H C C W O H O H H C O O C O O -10.695 2.00 1176 A 2.03 2.01 1.83 1.54 1.37 1.28 1.16 1.16 1.15 1.15 1.14 1.07 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:x P:x P:y P:y P:z P:y P:x P:x P:y P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 78 48 50 81 53 69 76 64 60 40 72 53 47 59 O O O O O O O O O O O O O O -10.689 2.00 1177 A 5.81 5.49 4.72 3.23 3.20 2.71 2.31 2.19 1.77 1.73 1.70 1.61 1.43 1.43 1.42 1.21 1.18 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S S P:y P:x P:y P:z S P:x S P:z P:y S S P:z P:z S -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 167 357 190 350 169 169 104 166 194 164 356 107 167 346 361 165 154 341 C H H H C C C C H C H C C H H C C H -10.686 2.00 1178 A 5.36 3.85 3.56 3.51 3.24 3.22 2.90 2.62 2.48 2.37 2.05 2.02 1.81 1.63 1.56 1.51 1.46 1.44 1.34 1.32 1.25 1.21 1.14 1.13 1.07 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x S S P:x P:z S P:x P:z S S S S P:z P:x P:y S P:x S S S P:z P:x P:x P:x P:y P:y -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 154 160 221 327 158 108 333 111 152 322 317 330 318 153 167 151 357 153 336 227 190 87 109 152 149 108 111 C C H H C C H C C H H H H C C C H C H H H N C C C C C -10.666 2.00 1179 A 7.15 5.73 3.58 3.29 2.68 2.60 2.07 1.77 1.76 1.58 1.53 1.46 1.42 1.42 1.17 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:z P:z S P:z S S P:x P:y P:x S P:x P:z P:y -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -9.955 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -7.353 -9.955 0.67 1.00 1.00 0.67 0.67 1.00 1.33 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.33 139 235 309 137 100 307 81 233 302 103 103 137 303 138 85 53 C H H C C H O H H C C C H C N O -10.649 2.00 1180 A 3.45 3.31 2.59 2.58 2.48 2.46 2.45 2.12 1.85 1.84 1.76 1.69 1.64 1.62 1.58 1.50 1.44 1.31 1.27 1.24 1.20 1.10 1.08 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:y S P:z P:y P:z S P:z P:x P:z P:x P:x S P:z P:x P:y S P:z P:y S S P:x S -9.955 -9.955 -5.048 -9.955 -6.581 -5.048 -9.955 -5.048 -6.581 -5.048 -9.955 -9.955 -9.955 -5.048 -6.581 -9.955 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 1.33 1.33 0.67 1.33 1.00 0.67 1.33 0.67 1.00 0.67 1.33 1.33 1.33 0.67 1.00 1.33 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 46 47 179 49 378 92 51 90 373 181 52 52 51 175 384 54 174 184 400 139 178 371 365 182 235 O O C O H C O C H C O O O C H O C C H C C H H C H -10.624 2.00 1181 A 6.08 4.88 3.58 2.68 2.61 2.15 1.51 1.46 1.42 1.40 1.24 1.21 1.16 1.15 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S S S P:x P:z P:y P:z P:z P:z P:z P:z P:z P:y -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -7.353 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 140 142 313 239 241 312 85 50 78 75 81 47 74 173 51 79 C C H H H H N O O O O O O C O O -10.623 2.00 1182 A 7.02 6.98 5.98 4.30 2.84 2.04 1.93 1.85 1.70 1.69 1.67 1.63 1.52 1.46 1.38 1.38 1.28 1.26 1.13 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x S P:z P:x P:z P:x P:z S P:z S S P:y P:y S P:y S P:x P:y -5.048 -6.581 -5.048 -6.581 -5.048 -9.955 -9.955 -9.955 -9.955 -6.581 -5.048 -6.581 -6.581 -9.955 -9.955 -6.581 -5.048 -6.581 -9.955 -5.048 0.67 1.00 0.67 1.00 0.67 1.33 1.33 1.33 1.33 1.00 0.67 1.00 1.00 1.33 1.33 1.00 0.67 1.00 1.33 0.67 140 239 142 312 142 75 79 74 77 241 145 306 240 82 80 313 103 236 79 142 C H C H C O O O O H C H H O O H C H O C -10.620 2.00 1183 A 3.35 3.28 2.75 2.54 2.50 2.13 1.96 1.96 1.84 1.74 1.64 1.60 1.59 1.39 1.37 1.34 1.29 1.26 1.15 1.09 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 P:z P:z P:z P:z P:z P:y P:y P:y P:z P:y P:z P:z P:z P:z P:x P:y P:z P:x D:xz P:y P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 49 82 54 76 52 48 78 77 50 54 48 80 35 77 30 80 59 76 6 68 68 25 O O O O O O O O O O O O O O O O O O W O O O -10.611 2.00 1184 A 2.99 2.71 2.53 2.51 2.45 2.45 2.14 1.88 1.84 1.73 1.69 1.62 1.46 1.45 1.42 1.39 1.39 1.37 1.36 1.34 1.28 1.22 1.21 1.14 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:x P:z P:x P:y P:x P:x P:x P:x P:y P:y P:x P:y P:x P:z P:x P:z P:y P:z P:z P:z P:y S -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -5.048 -9.955 -9.955 -6.581 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 0.67 1.33 1.33 1.00 75 74 49 80 77 47 82 46 52 70 38 54 51 79 77 73 54 45 92 35 82 179 79 68 378 O O O O O O O O O O O O O O O O O O C O O C O O H -10.606 2.00 1185 A 3.76 3.29 2.89 2.87 2.63 2.50 2.33 2.17 2.11 1.86 1.70 1.70 1.60 1.55 1.50 1.44 1.41 1.37 1.07 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 P:x P:x P:x P:x P:y P:x P:y P:y P:y P:y P:z P:z P:z P:x P:x P:z P:y S P:z P:z D:x2-y2 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -5.048 -9.955 -6.581 -5.048 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 0.67 1.33 1.00 0.67 1.33 0.80 75 74 47 80 49 46 77 79 82 51 54 77 92 52 79 179 54 378 181 52 17 O O O O O O O O O O O O C O O C O H C O W -10.550 2.00 1186 A 5.96 4.91 4.53 4.32 3.81 3.63 3.48 3.32 2.57 2.56 2.23 2.22 2.12 1.88 1.66 1.57 1.53 1.52 1.50 1.42 1.35 1.34 1.33 1.29 1.21 1.21 1.16 1.10 1.07 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S S P:z P:y P:y S S P:z P:z P:y P:y P:x P:y S P:x P:z P:y P:z P:x P:z S S S S S P:y P:z S P:x -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -7.353 -6.581 -6.581 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 130 217 215 288 128 128 88 289 279 88 127 135 136 130 130 210 128 112 94 94 126 133 283 277 285 276 282 133 126 211 132 C H H H C C N H H N C C C C C H C C C C C C H H H H H C C H C -10.539 2.00 1187 A 7.29 5.56 4.65 4.49 4.48 4.35 3.79 3.34 3.28 2.81 2.78 2.72 2.54 2.48 1.99 1.91 1.73 1.69 1.53 1.46 1.45 1.41 1.16 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y S P:z S P:y S S P:y P:z S S P:z P:z S P:z S S P:z S P:y P:x S P:x -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -7.353 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 118 121 202 99 242 119 258 250 97 116 262 254 84 117 260 122 259 252 115 263 116 122 257 120 C C H C H C H H C C H H N C H C H H C H C C H C -10.530 2.00 1188 A 5.22 4.46 3.72 3.31 2.88 2.75 2.26 1.73 1.63 1.39 1.33 1.30 1.29 1.23 1.17 1.16 1.14 1.13 1.04 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:z S S S P:y P:y S P:z P:z P:y P:x S S P:z P:z P:z P:z S -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -9.955 -9.955 -9.955 -7.353 -6.581 -6.581 -9.955 -9.955 -9.955 -9.955 -6.581 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.33 1.33 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.00 173 175 380 89 374 394 393 184 182 365 48 49 25 83 367 370 39 59 21 31 397 C C H C H H H C C H O O O N H H O O O O H -10.514 2.00 1189 A 4.79 4.60 4.36 4.33 3.68 3.60 3.60 3.55 3.43 3.28 3.14 3.08 2.39 2.20 2.11 1.92 1.80 1.63 1.63 1.51 1.51 1.48 1.47 1.45 1.25 1.17 1.12 1.10 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:x P:y P:x P:x P:x P:y P:y P:z P:z P:z P:y P:z P:x P:x P:y P:y P:y P:y P:x P:x P:y P:z P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 38 70 29 63 35 66 68 45 73 32 27 61 68 35 61 73 27 74 47 32 51 66 45 75 46 49 70 79 77 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -10.493 2.00 1190 A 2.96 2.62 2.18 2.03 1.71 1.49 1.47 1.46 1.44 1.41 1.27 1.26 1.25 1.15 1.15 1.14 1.12 1.12 1.07 1.03 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:z P:z P:x S P:x S P:y S P:y P:x P:y P:y P:z P:z P:x P:y S P:y -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -6.581 -9.955 -6.581 -9.955 -6.581 -5.048 -9.955 -9.955 -5.048 -9.955 -5.048 -9.955 -5.048 -6.581 -9.955 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.00 1.33 1.00 1.33 1.00 0.67 1.33 1.33 0.67 1.33 0.67 1.33 0.67 1.00 1.33 48 50 24 53 21 173 81 395 78 376 53 394 178 76 78 91 59 175 30 176 382 60 O O O O O C O H O H O H C O O C O C O C H O -10.489 2.00 1191 A 5.12 3.48 2.69 2.60 2.37 2.32 2.23 1.99 1.85 1.76 1.74 1.67 1.66 1.62 1.43 1.38 1.33 1.18 1.17 1.16 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S S P:x S S P:z S P:x P:y S S P:z S P:y P:x S P:x P:z P:z P:x -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -9.955 -5.048 -5.048 -7.353 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.33 0.67 0.67 1.00 107 355 194 352 166 348 341 161 346 164 170 361 192 105 358 172 163 193 50 170 172 86 C H H H C H H C H C C H H C H C C H O C C N -10.476 2.00 1192 A 2.31 1.64 1.55 1.43 1.27 1.24 1.24 1.24 1.21 1.10 1.02 1 1 1 1 1 1 1 1 1 1 1 P:x S P:z P:z S P:z P:z S P:z P:x P:z -5.048 -6.581 -9.955 -9.955 -6.581 -5.048 -9.955 -6.581 -9.955 -5.048 -9.955 0.67 1.00 1.33 1.33 1.00 0.67 1.33 1.00 1.33 0.67 1.33 107 355 81 48 194 157 76 352 50 166 78 C H O O H C O H O C O -10.467 2.00 1193 A 3.08 2.82 2.27 2.13 2.02 1.89 1.67 1.43 1.43 1.42 1.37 1.24 1.21 1.18 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:x S P:x S P:y P:y P:y S S S P:x P:x -5.048 -5.048 -9.955 -7.353 -6.581 -5.048 -6.581 -9.955 -9.955 -9.955 -6.581 -6.581 -6.581 -5.048 -5.048 0.67 0.67 1.33 1.00 1.00 0.67 1.00 1.33 1.33 1.33 1.00 1.00 1.00 0.67 0.67 158 160 50 87 318 110 322 48 53 76 323 227 330 157 109 C C O N H C H O O O H H H C C -10.463 2.00 1194 A 2.09 2.00 1.99 1.65 1.54 1.50 1.49 1.34 1.20 1.16 1.14 1.12 1.12 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:y P:y P:x S S P:x P:z P:z S P:z P:x P:y S -6.581 -5.048 -9.955 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -9.955 -9.955 -6.581 1.00 0.67 1.33 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.33 1.33 1.00 201 121 76 119 158 249 257 160 119 97 204 124 78 74 258 H C O C C H H C C C H C O O H -10.451 2.00 1195 A 3.04 1.50 1.27 1.23 1.19 1.18 1.17 1.17 1.10 1.06 1.04 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:z P:x P:y S P:x P:z S P:x P:y P:y P:z -9.955 -6.581 -9.955 -9.955 -5.048 -6.581 -5.048 -9.955 -6.581 -5.048 -5.048 -5.048 -5.048 1.33 1.00 1.33 1.33 0.67 1.00 0.67 1.33 1.00 0.67 0.67 0.67 0.67 81 376 59 58 181 395 158 42 367 160 176 91 184 O H O O C H C O H C C C C -10.448 2.00 1196 A 3.12 1.83 1.61 1.41 1.39 1.35 1.34 1.29 1.26 1.21 1.19 1.17 1.16 1.11 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:x P:y P:y P:z P:y P:y P:z P:z S P:x S P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -6.581 -9.955 -6.581 -5.048 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.00 1.33 1.00 0.67 1.33 78 62 34 50 28 41 26 48 60 173 41 376 72 201 121 34 O O O O O O O O O C O H O H C O -10.441 2.00 1197 A 3.54 2.22 2.12 1.94 1.71 1.56 1.42 1.27 1.19 1.16 1.14 1.11 1.08 1.08 1.06 1.03 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:y P:x P:z P:y P:z S P:z P:x S P:z P:x P:x P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -6.581 -5.048 -9.955 -9.955 -9.955 -5.048 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 0.67 1.33 1.33 1.33 0.67 81 22 53 56 52 53 24 58 48 201 33 21 257 121 54 82 55 119 O O O O O O O O O H O O H C O O O C -10.429 2.00 1198 A 3.47 3.08 2.89 2.88 2.41 2.35 1.91 1.88 1.85 1.73 1.67 1.60 1.51 1.42 1.11 1.09 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z S S P:z S P:y P:y S S P:z P:x P:x P:z P:y S -5.048 -9.955 -5.048 -6.581 -6.581 -5.048 -6.581 -9.955 -9.955 -6.581 -6.581 -9.955 -5.048 -5.048 -9.955 -9.955 -6.581 0.67 1.33 0.67 1.00 1.00 0.67 1.00 1.33 1.33 1.00 1.00 1.33 0.67 0.67 1.33 1.33 1.00 155 50 157 328 334 110 224 24 53 335 226 53 158 160 57 58 322 C O C H H C H O O H H O C C O O H -10.410 2.00 1199 A 2.42 2.35 2.20 2.05 2.04 1.99 1.98 1.98 1.86 1.80 1.80 1.78 1.75 1.61 1.59 1.32 1.27 1.22 1.21 1.21 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:y P:z P:y P:z P:z P:x P:z P:x P:z P:z P:x P:z P:x S P:y S S P:z -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -6.581 -9.955 -6.581 -6.581 -9.955 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 0.67 1.33 1.00 1.33 1.00 1.00 1.33 58 55 24 22 23 155 74 46 57 48 157 76 56 76 21 110 82 335 47 224 328 75 O O O O O C O O O O C O O O O C O H O H H O -10.400 2.00 1200 A 4.86 3.29 2.69 2.34 2.24 2.12 2.06 1.92 1.87 1.83 1.77 1.69 1.66 1.56 1.47 1.44 1.41 1.37 1.35 1.31 1.28 1.20 1.18 1.17 1.10 1.08 1.08 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:z P:z P:z P:z P:x P:z P:y P:x P:x P:x S P:x P:y P:z P:y P:y P:z S P:z P:x P:y P:y P:x P:x P:y P:z -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 0.67 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 0.67 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 22 56 51 155 47 23 157 77 78 57 23 49 57 335 51 80 110 55 50 21 224 52 79 47 24 24 58 52 55 O O O C O O C O O O O O O H O O C O O O H O O O O O O O O -10.371 2.00 1201 A 5.36 5.11 4.87 4.30 4.22 3.86 3.79 3.61 3.30 3.28 2.24 2.18 2.12 2.11 2.06 2.04 2.01 1.88 1.75 1.25 1.24 1.18 1.09 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:z S S S P:z S S P:y P:z P:y P:y S P:x P:x P:x P:z S P:y S S P:x S -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 169 342 170 347 189 349 172 190 346 170 106 106 172 348 104 163 167 169 341 162 350 357 172 362 C H C H H H C H H C C C C H C C C C H C H H C H -10.354 2.00 1202 A 4.21 3.89 3.44 3.42 3.42 3.39 3.38 3.32 3.02 2.93 2.92 2.90 2.60 2.57 2.50 2.46 2.23 2.15 2.13 2.11 2.09 2.08 2.05 1.96 1.90 1.38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 77 48 57 82 55 49 54 76 21 53 22 23 51 24 46 75 74 52 56 78 80 50 47 79 81 58 O O O O O O O O O O O O O O O O O O O O O O O O O O -10.347 2.00 1203 A 2.64 2.54 2.36 2.33 2.19 2.07 2.01 1.94 1.92 1.81 1.81 1.77 1.75 1.72 1.69 1.66 1.65 1.57 1.57 1.41 1.40 1.40 1.34 1.24 1.24 1.19 1.15 1.10 1.10 1.09 1.07 1.07 1.05 1.05 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:y P:y P:y P:y P:y P:y P:y P:z P:y P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:y P:y P:y P:z P:y P:y P:y P:z P:z S P:y P:z P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 78 78 47 50 21 53 52 81 22 48 81 58 23 75 55 46 54 51 24 82 58 155 76 74 49 57 57 80 79 50 75 335 77 46 51 22 O O O O O O O O O O O O O O O O O O O O O C O O O O O O O O O H O O O O -10.310 2.00 1204 A 2.84 2.45 2.28 2.04 2.04 2.04 1.96 1.93 1.92 1.88 1.86 1.81 1.68 1.63 1.55 1.52 1.52 1.48 1.45 1.42 1.37 1.33 1.30 1.30 1.18 1.15 1.09 1.07 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:z P:y S P:y S S P:y P:x P:x S P:y P:z S P:y P:x P:z S P:y P:x P:z P:z P:z P:z P:x P:z P:y P:y P:y -5.048 -9.955 -9.955 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 0.67 1.33 1.33 0.67 0.67 1.00 0.67 1.00 1.00 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 131 53 56 136 133 209 94 278 284 22 21 58 285 81 58 271 58 55 57 279 24 24 24 80 55 79 54 78 56 52 23 C O O C C H C H H O O O H O O H O O O H O O O O O O O O O O O -10.299 2.00 1205 A 3.89 3.14 2.95 2.94 2.85 2.76 2.57 2.53 2.52 2.30 2.25 2.12 1.94 1.85 1.60 1.54 1.51 1.50 1.37 1.31 1.31 1.26 1.13 1.12 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x S P:z P:y S P:x P:y S P:x S S P:x S P:y P:y P:z P:x S S P:z P:x P:x P:y P:z -5.048 -9.955 -6.581 -5.048 -5.048 -6.581 -9.955 -5.048 -6.581 -9.955 -6.581 -6.581 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -6.581 -6.581 -9.955 -5.048 -9.955 -9.955 -9.955 0.67 1.33 1.00 0.67 0.67 1.00 1.33 0.67 1.00 1.33 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.00 1.33 0.67 1.33 1.33 1.33 131 24 284 136 133 278 58 94 209 55 285 271 21 279 23 22 53 82 210 270 56 131 54 47 57 C O H C C H O C H O H H O H O O O O H H O C O O O -10.286 2.00 1206 A 5.60 4.40 3.00 2.90 2.82 2.71 2.59 2.41 2.41 2.12 2.03 1.90 1.68 1.63 1.62 1.53 1.51 1.51 1.51 1.46 1.44 1.44 1.34 1.33 1.32 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y S P:x P:y S P:y P:y S P:y P:x P:y S S S S P:y P:y S P:y S S P:y P:y P:z -5.048 -6.581 -7.353 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 139 234 85 237 145 148 304 101 100 310 143 143 142 294 236 308 233 141 145 303 137 301 311 146 102 137 C H N H C C H C C H C C C H H H H C C H C H H C C C -10.282 2.00 1207 A 1.77 1.77 1.75 1.72 1.60 1.55 1.54 1.53 1.45 1.44 1.43 1.42 1.38 1.36 1.33 1.33 1.28 1.24 1.23 1.20 1.19 1.18 1.13 1.12 1.10 1.06 1.06 1.05 1.04 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 P:x P:x P:x P:z P:x P:x P:y P:y P:x P:z P:z P:x P:x P:y P:z P:x P:x P:x P:x P:y P:y P:x P:x P:y P:z P:z D:xy P:x P:z P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 65 30 38 22 66 29 25 50 63 35 51 39 70 56 68 45 58 73 44 27 24 77 57 67 34 78 3 24 21 61 75 O O O O O O O O O O O O O O O O O O O O O O O O O O W O O O O -10.281 2.00 1208 A 1.93 1.67 1.64 1.46 1.42 1.38 1.38 1.33 1.22 1.21 1.20 1.18 1.17 1.13 1.11 1.10 1.07 1.07 1.06 1.04 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:x P:y P:z P:x P:x P:x P:y P:y P:x P:y P:x P:z P:x P:y P:y P:x P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 50 24 56 68 70 79 22 31 49 32 80 35 23 58 73 78 39 42 33 64 63 29 O O O O O O O O O O O O O O O O O O O O O O -10.185 2.00 1209 A 4.36 4.19 3.78 3.16 2.81 2.80 2.74 2.71 2.68 2.40 2.35 2.11 1.98 1.79 1.71 1.33 1.24 1.17 1.11 1.11 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:y P:y P:y P:z P:y P:z P:y P:z P:y P:z P:y P:z P:z P:y P:z P:y P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 46 79 74 51 52 56 22 80 57 75 47 56 21 55 55 23 22 23 21 49 44 24 O O O O O O O O O O O O O O O O O O O O O O -10.182 2.00 1210 A 4.41 4.28 4.24 4.08 4.01 3.52 3.33 2.67 2.59 2.52 2.38 2.05 1.95 1.93 1.90 1.76 1.52 1.43 1.41 1.35 1.34 1.17 1.16 1.12 1.09 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:y P:y P:x P:y P:y P:x P:z P:x P:x P:z P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 57 23 55 21 49 54 77 82 22 56 75 74 47 80 46 47 77 79 52 82 52 80 51 58 75 24 49 O O O O O O O O O O O O O O O O O O O O O O O O O O O -10.113 2.00 1211 A 2.32 2.18 2.18 2.16 2.08 2.05 1.92 1.91 1.84 1.64 1.51 1.47 1.41 1.37 1.34 1.34 1.33 1.33 1.31 1.28 1.23 1.22 1.16 1.13 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:y P:y P:y P:z P:z P:x P:z P:z P:z P:z P:x P:z P:x P:z P:y P:z P:z P:z P:x P:z P:x P:y P:x -9.955 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -5.048 -9.955 -9.955 1.33 0.67 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 0.67 1.33 1.33 38 184 183 29 70 45 57 32 27 73 58 22 56 68 21 35 55 66 63 23 82 174 24 175 23 37 O C C O O O O O O O O O O O O O O O O O O C O C O O -10.073 2.00 1212 A 5.42 4.53 2.92 2.71 2.67 2.37 2.17 2.11 2.04 1.71 1.59 1.55 1.55 1.55 1.52 1.48 1.39 1.30 1.20 1.15 1.13 1.09 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:x P:y P:z P:z P:x P:x P:z P:x S P:z P:x P:y S S P:z P:x P:x P:x S S S -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 141 142 144 102 145 142 145 184 183 103 145 293 141 144 144 239 232 148 174 148 175 240 236 238 C C C C C C C C C C C H C C C H H C C C C H H H -10.065 2.00 1213 A 8.53 8.32 4.52 4.33 2.28 1.91 1.80 1.79 1.34 1.34 1.22 1.22 1.21 1.17 1.16 1.16 1.13 1.05 1.01 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 P:x P:x P:x P:x P:y S S P:y P:x S P:x P:y S S P:z P:x P:x P:y S -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 5.519 -5.048 -6.581 -6.581 -5.048 -5.048 5.519 -5.048 -6.581 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.00 0.67 1.00 1.00 0.67 0.67 0.00 0.67 1.00 184 183 174 175 181 398 392 179 173 367 183 175 369 368 89 90 184 180 365 C C C C C H H C C H C C H H C C C C H -10.041 2.00 1214 A 3.30 2.38 2.04 1.60 1.57 1.41 1.35 1.28 1.28 1.13 1.12 1.11 1.09 1.06 1.05 1.03 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:y P:z P:y P:z S P:z P:z P:z P:z P:x P:z P:z P:y P:z -5.048 -5.048 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 0.67 0.67 1.33 1.33 0.67 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 157 156 35 27 154 74 32 51 223 82 79 49 46 68 80 75 38 47 C C O O C O O O H O O O O O O O O O -10.027 2.00 1215 A 12.58 9.49 5.73 4.32 3.65 3.21 3.07 2.73 2.65 2.44 2.03 2.00 1.88 1.66 1.58 1.08 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 P:y P:y P:y S P:y S S P:x P:y P:y P:x S P:x P:y P:y S S -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 5.519 5.519 -6.581 -6.581 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.00 0.00 1.00 1.00 157 156 154 223 155 225 222 152 153 110 156 339 110 156 157 224 218 C C C H C H H C C C C H C C C H H -10.024 2.00 1216 A 2.25 2.18 2.06 2.02 1.93 1.84 1.77 1.73 1.71 1.69 1.68 1.64 1.64 1.53 1.52 1.47 1.45 1.45 1.42 1.34 1.33 1.30 1.29 1.29 1.28 1.27 1.24 1.24 1.22 1.19 1.18 1.18 1.17 1.17 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:z P:y P:x P:z P:z P:y P:x P:z P:z P:y P:y P:x P:x P:x P:y P:z P:y P:y P:y P:z P:z P:y P:x P:y P:y P:y P:z P:x P:x P:z P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 61 37 39 71 33 44 28 66 63 41 50 29 36 62 31 30 60 72 43 40 34 38 67 70 32 68 73 25 78 81 65 42 45 53 26 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.979 2.00 1217 A 11.28 11.21 3.40 3.09 3.00 2.94 2.91 2.79 2.68 2.63 2.51 2.38 2.05 1.74 1.73 1.61 1.53 1.45 1.45 1.40 1.30 1.30 1.27 1.26 1.14 1.13 1.10 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:x P:x P:y S P:y P:x P:y P:y P:x S S S P:x P:y S P:x S S S S P:y S S S P:y P:x -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 5.519 -5.048 -6.581 5.519 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.00 0.67 1.00 0.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 132 133 291 94 129 130 210 129 131 132 133 130 290 213 208 133 112 285 132 212 215 284 209 128 288 206 207 94 128 C C H C C C H C C C C C H H H C C H C H H H H C H H H C C -9.977 2.00 1218 A 5.40 4.57 3.70 3.56 3.55 3.20 3.19 2.86 2.66 2.41 2.41 2.34 2.12 2.03 1.94 1.85 1.67 1.39 1.25 1.24 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 3 1 1 3 3 P:z P:z P:z P:z P:z P:x P:x P:y P:y P:x P:y P:y P:z D:xy P:y P:x D:yz P:y P:x D:z2 D:yz -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.80 66 27 32 61 43 69 37 27 32 72 61 66 69 10 72 43 5 67 40 19 14 O O O O O O O O O O O O O W O O W O O W W -9.969 2.00 1219 A 6.34 5.88 4.50 3.25 2.65 2.47 2.46 2.17 2.04 1.89 1.78 1.73 1.59 1.49 1.34 1.33 1.28 1.26 1.24 1.16 1.11 1.10 1.09 1.09 1.07 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:y S P:z S P:x S P:z P:x P:y S P:x S P:z S P:z P:z P:x P:z P:z P:z S P:z P:y -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -9.955 -6.581 -5.048 -6.581 -9.955 -6.581 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -6.581 -5.048 -9.955 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.33 1.00 0.67 1.00 1.33 1.00 0.67 0.67 0.67 1.33 1.33 1.33 1.00 0.67 1.33 121 120 124 123 98 268 123 203 97 266 124 123 40 201 124 263 29 267 115 122 119 63 71 66 257 120 72 C C C C C H C H C H C C O H C H O H C C C O O O H C O -9.967 2.00 1220 A 4.85 4.60 3.97 3.79 3.03 1.87 1.86 1.82 1.68 1.65 1.62 1.54 1.45 1.26 1.23 1.22 1.10 1.05 1.02 1.01 1.01 1 1 1 1 1 1 1 3 1 1 1 1 1 1 3 1 3 1 1 1 1 P:z P:y P:y P:z P:z P:y P:y D:x2-y2 P:z P:x P:z P:x P:y P:y D:xz P:y D:z2 P:z P:z P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -5.048 -9.955 -5.048 -9.955 -9.955 -4.382 -5.048 -4.382 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.67 1.33 0.67 1.33 1.33 0.80 0.67 0.80 1.33 1.33 1.33 1.33 29 40 63 63 71 29 69 16 27 121 61 120 72 27 7 124 7 43 37 64 37 O O O O O O O W O C O C O O W C W O O O O -9.954 2.00 1221 A 12.67 12.19 5.24 3.49 3.46 3.18 3.06 2.88 2.71 2.28 2.13 1.92 1.74 1.74 1.70 1.18 1.03 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 P:z P:z P:z S S P:z P:z P:z S S S S P:x P:z P:z P:x S P:x S -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 5.519 5.519 -5.048 -6.581 -5.048 -6.581 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.00 0.00 0.67 1.00 0.67 1.00 160 159 151 229 228 109 150 158 219 320 317 319 149 159 160 154 332 160 323 C C C H H C C C H H H H C C C C H C H -9.944 2.00 1222 A 10.93 9.35 6.12 4.55 3.84 3.66 3.37 3.22 2.87 2.74 2.56 2.45 2.43 2.19 2.16 2.10 2.08 1.82 1.73 1.70 1.46 1.32 1.12 1.07 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 P:y P:y P:z S P:z P:z S P:z S S P:y S P:y P:x P:x P:z P:z P:y S P:y S P:z S S P:y P:x -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 5.519 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 5.519 -5.048 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.00 1.00 0.67 1.00 0.67 1.00 1.00 0.00 0.67 168 169 169 196 166 168 363 104 195 188 167 190 166 164 104 167 165 168 187 104 351 164 357 356 169 169 C C C H C C H C H H C H C C C C C C H C H C H H C C -9.939 2.00 1223 A 16.39 14.56 7.59 5.25 3.05 2.29 2.25 2.20 1.99 1.99 1.92 1.91 1.72 1.67 1.65 1.52 1.37 1.16 1.16 1.10 1.09 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 P:x P:x P:x P:x S P:x P:x P:x S S S S S P:x P:x S S P:x P:x P:x S -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 5.519 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 5.519 5.519 -6.581 0.67 0.67 0.67 0.67 1.00 0.67 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.00 0.00 1.00 139 138 100 137 314 148 139 138 234 293 315 233 308 146 147 299 309 145 137 100 235 C C C C H C C C H H H H H C C H H C C C H -9.920 2.00 1224 A 11.42 9.23 5.80 4.64 4.59 4.18 3.22 2.31 2.16 2.00 1.94 1.56 1.44 1.38 1.33 1.31 1.29 1.27 1.21 1.21 1.20 1.13 1.12 1.12 1.08 1.06 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 P:x P:x P:x P:y P:x S P:y P:y P:y P:x S P:x P:x P:x S S S P:y P:y P:x S S P:x S S S P:x P:x -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 5.519 5.519 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 5.519 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 5.519 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.00 0.00 0.67 1.00 1.00 1.00 0.67 0.67 0.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.00 121 120 119 124 97 200 123 98 97 118 244 120 121 116 258 268 205 122 115 119 263 250 99 265 203 261 117 97 C C C C C H C C C C H C C C H H H C C C H H C H H H C C -9.900 2.00 1225 A 7.17 5.91 3.98 3.69 3.52 3.49 3.12 2.83 2.81 2.62 2.58 2.56 2.45 2.33 1.76 1.76 1.42 1.40 1.38 1.28 1.18 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:y P:y P:x S P:x P:z P:y S P:x P:x P:x P:x P:z P:z P:y P:x P:x S P:z S S P:x P:y -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 5.519 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.00 130 129 133 211 132 112 128 216 127 129 94 126 133 130 112 131 130 208 131 283 214 112 129 C C C H C C C H C C C C C C C C C H C H H C C -9.893 2.00 1226 A 9.10 5.70 5.30 5.03 4.96 4.90 4.13 4.10 3.68 3.63 3.20 2.45 2.36 2.31 2.29 1.79 1.69 1.69 1.67 1.26 1.23 1.19 1.19 1.17 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 P:y P:y S P:z P:x P:x S P:y P:z P:y P:z P:y P:y P:x P:z S S S P:x P:x S S P:y P:z P:y -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 5.519 -5.048 5.519 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.00 0.67 0.00 172 171 193 172 106 171 343 161 171 163 170 170 162 172 106 347 359 345 163 170 344 341 172 163 171 C C H C C C H C C C C C C C C H H H C C H H C C C -9.840 2.00 1227 A 9.62 7.43 5.79 5.43 4.44 4.27 4.12 3.41 3.25 3.09 2.97 2.59 2.45 2.25 2.07 1.96 1.84 1.78 1.74 1.55 1.32 1.19 1.09 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 S P:x P:y P:y S P:x P:y P:x S S P:y S P:z S S S P:y P:z P:z P:z P:z P:y P:x P:z -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 5.519 5.519 -5.048 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.00 0.00 0.67 247 115 114 115 255 114 113 113 200 248 121 202 114 265 246 267 120 113 119 115 121 114 114 93 H C C C H C C C H H C H C H H H C C C C C C C C -9.839 2.00 1228 A 8.05 6.00 5.70 3.55 3.42 3.06 3.00 2.96 2.85 2.82 2.64 2.57 2.41 2.29 2.29 2.00 1.78 1.69 1.61 1.52 1.45 1.43 1.29 1.17 1.14 1.07 1.06 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:z P:y P:x P:y P:z S P:x P:z S S S P:y P:y P:z P:z S S S P:x P:y S P:z P:z P:z P:y S -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 270 134 136 136 127 130 135 216 126 134 274 287 214 135 129 133 128 271 209 211 125 125 215 131 112 132 127 290 H C C C C C C H C C H H H C C C C H H H C C H C C C C H -9.828 2.00 1229 A 8.07 5.54 5.28 5.03 4.14 4.00 3.86 3.72 3.56 3.43 3.31 3.06 2.84 2.52 2.44 2.09 1.92 1.73 1.61 1.56 1.25 1.11 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 S P:x P:z P:x S P:z S P:x P:x P:x P:x S P:z P:x P:x S S P:y P:y S P:y P:x P:x -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 5.519 5.519 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.00 0.00 228 151 149 154 223 151 337 152 153 149 150 332 150 156 157 226 340 152 149 227 154 150 153 H C C C H C H C C C C H C C C H H C C H C C C -9.821 2.00 1230 A 5.31 5.30 4.28 4.01 3.93 3.75 3.48 3.40 2.61 2.56 2.55 2.42 2.38 2.36 1.94 1.91 1.86 1.76 1.62 1.50 1.48 1.45 1.41 1.20 1.18 1.16 1.16 1.13 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S P:y P:y S P:x S P:x P:y S P:x S S P:x S P:y P:x P:y S S P:x P:x P:z P:x P:z P:y P:y S S P:z P:x -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 5.519 -6.581 -6.581 -7.353 -5.048 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.00 1.00 1.00 1.00 0.67 193 163 161 186 171 194 172 162 192 166 359 344 165 342 165 163 166 185 196 161 170 161 162 172 164 162 190 346 86 164 H C C H C H C C H C H H C H C C C H H C C C C C C C H H N C -9.820 2.00 1231 A 5.72 4.15 3.63 3.60 3.58 3.45 3.32 3.21 3.11 2.56 2.36 2.28 2.19 2.09 2.07 2.02 1.93 1.62 1.14 1.13 1.11 1.11 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y S P:y S P:y P:x P:z P:y P:z P:z P:x S P:z S P:x P:z P:z S P:x P:z P:x S -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 383 400 177 396 178 391 176 178 181 179 178 180 176 398 184 367 177 176 183 377 180 177 175 368 H H C H C H C C C C C C C H C H C C C H C C C H -9.800 2.00 1232 A 4.85 4.80 3.67 3.60 3.59 3.56 3.22 3.14 2.75 1.97 1.87 1.78 1.69 1.41 1.39 1.33 1.24 1.20 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:x P:x P:z P:y P:z P:y P:y P:z P:z P:x P:x P:y P:z P:x P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 68 70 27 35 61 73 45 38 29 66 32 63 45 66 63 57 73 21 32 O O O O O O O O O O O O O O O O O O O -9.784 2.00 1233 A 8.72 7.41 7.18 6.95 5.50 4.33 3.21 2.99 2.02 1.96 1.90 1.83 1.79 1.64 1.62 1.57 1.56 1.35 1.32 1.26 1.21 1.17 1.12 1.08 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:z S P:x S P:x S S S P:y P:z P:z S P:x S P:z P:x S S P:x S S P:y P:y -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 5.519 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 166 164 360 165 343 172 196 171 341 345 361 170 165 172 185 162 354 170 170 192 342 163 186 344 165 166 C C H C H C H C H H H C C C H C H C C H H C H H C C -9.766 2.00 1234 A 7.10 5.91 5.28 4.69 4.49 4.07 3.72 3.49 2.98 2.85 2.45 2.25 2.12 1.91 1.70 1.52 1.43 1.24 1.17 1.16 1.12 1.12 1.11 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:y P:y S P:z S P:z P:x P:y P:z P:x P:x S S S P:x S P:x P:y S P:x S S S S -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 5.519 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.00 1.00 0.67 1.00 1.00 1.00 1.00 136 135 287 126 274 127 127 134 125 125 126 286 272 292 129 208 130 135 271 128 215 210 206 275 C C H C H C C C C C C H H H C H C C H C H H H H -9.750 2.00 1235 A 5.84 5.69 5.07 4.65 4.25 3.30 3.19 2.74 2.65 2.55 2.38 2.28 2.25 2.20 2.09 1.92 1.66 1.65 1.60 1.48 1.46 1.45 1.19 1.19 1.18 1.13 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:y P:y S P:y P:z P:z S P:z S S S P:z S S S S P:z P:z S S S P:y P:x S P:z P:y P:y P:z -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 5.519 -5.048 -5.048 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.00 0.67 0.67 150 151 337 149 153 154 338 152 336 332 333 157 319 224 220 218 160 156 221 331 317 160 151 320 159 150 158 158 C C H C C C H C H H H C H H H H C C H H H C C H C C C C -9.737 2.00 1236 A 5.71 5.28 5.26 4.89 4.83 3.91 3.79 3.79 3.65 3.59 3.41 2.27 2.05 1.97 1.55 1.55 1.47 1.36 1.33 1.22 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x P:y S S P:y P:x S P:x S P:z P:z S S P:y P:z P:x P:y P:x P:x P:x -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 296 299 148 147 230 298 148 146 237 147 294 143 144 310 300 146 145 139 144 138 100 137 H H C C H H C C H C H C C H H C C C C C C C -9.734 2.00 1237 A 7.26 6.16 5.64 4.71 4.50 4.35 4.33 4.31 4.29 4.03 3.95 3.64 3.34 2.48 2.30 2.24 2.21 1.44 1.38 1.33 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:x S S S P:y P:x S S P:x P:y P:x S P:z P:z P:z P:x P:x S S P:x P:y -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 5.519 -5.048 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.00 0.67 113 264 199 243 117 116 244 255 114 118 115 265 114 115 113 118 117 248 247 114 99 C H H H C C H H C C C H C C C C C H H C C -9.710 2.00 1238 A 7.10 6.96 5.92 4.87 4.82 3.97 3.36 3.01 2.70 2.48 2.29 2.05 1.94 1.91 1.86 1.83 1.58 1.48 1.43 1.37 1.31 1.16 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 P:x P:x P:x S S S P:y P:x P:x P:y S S P:y S P:x P:y P:z S S P:y S P:y P:z -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 5.519 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 5.519 -5.048 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.00 0.67 0.67 1.00 1.00 0.67 1.00 0.00 0.67 118 116 117 261 244 205 122 124 123 98 203 268 124 242 117 123 116 253 198 118 251 122 114 C C C H H H C C C C H H C H C C C H H C H C C -9.710 2.00 1239 A 6.27 6.03 5.88 4.74 3.81 3.64 3.31 3.23 2.83 2.70 2.49 2.47 2.29 2.27 2.15 1.89 1.77 1.75 1.69 1.52 1.42 1.42 1.41 1.38 1.38 1.33 1.31 1.22 1.19 1.17 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S P:x P:x P:x S S P:x S S S P:y P:y P:z P:y P:x P:z P:z S S P:y S P:z P:z P:z S S P:x S S P:y P:y -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 5.519 -6.581 -6.581 -5.048 -5.048 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.00 1.00 1.00 0.67 0.67 225 157 156 155 226 332 154 340 220 218 155 150 152 151 153 153 154 336 227 149 222 157 156 155 339 319 156 335 224 158 160 H C C C H H C H H H C C C C C C C H H C H C C C H H C H H C C -9.701 2.00 1240 A 8.38 7.72 4.49 3.58 3.32 3.22 3.11 2.77 2.75 2.64 2.63 2.59 2.45 2.35 2.28 2.27 2.17 1.91 1.75 1.64 1.56 1.22 1.20 1.16 1.16 1.15 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 P:x P:x S P:x P:x P:x S S S P:x P:x P:x P:x P:x P:y S S P:y S S P:z P:y S P:x S P:x S S -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 5.519 -6.581 5.519 -6.581 -6.581 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.00 1.00 0.00 1.00 1.00 181 180 385 184 179 183 384 390 399 90 174 173 175 182 173 391 381 174 386 387 179 181 380 181 393 180 394 366 C C H C C C H H H C C C C C C H H C H H C C H C H C H H -9.689 2.00 1241 A 7.44 7.08 6.52 5.49 4.57 4.15 3.26 3.23 3.08 2.64 2.59 2.45 2.09 2.05 1.62 1.57 1.45 1.45 1.44 1.42 1.32 1.24 1.17 1.12 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 P:z S P:z S S S P:z P:x P:x S P:y P:z S S P:x P:y P:x P:z S S P:x S P:z P:z P:z -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 5.519 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 162 185 163 359 358 192 161 165 166 196 163 164 186 194 164 161 161 162 188 353 162 360 167 169 172 C H C H H H C C C H C C H H C C C C H H C H C C C -9.685 2.00 1242 A 5.10 4.72 4.65 4.42 4.01 3.98 3.78 3.57 3.46 2.98 2.26 2.19 2.16 2.15 2.08 1.67 1.64 1.63 1.62 1.59 1.57 1.48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:y S P:z P:y S P:y P:z S P:y S S P:z P:y S P:z S S P:z S S -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 389 176 181 395 177 179 398 180 178 396 177 390 366 182 178 399 183 387 382 184 385 394 H C C H C C H C C H C H H C C H C H H C H H -9.683 2.00 1243 A 7.27 6.94 6.83 6.46 2.92 2.79 2.76 2.60 2.33 2.26 2.25 2.15 1.90 1.78 1.73 1.67 1.64 1.62 1.62 1.61 1.60 1.54 1.36 1.34 1.27 1.22 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:z P:z P:z P:x P:z S P:z P:y S P:y S P:y P:z S S P:y S P:y S S S S S S S -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 5.519 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 293 147 148 146 138 146 137 233 139 138 314 137 297 141 147 231 296 139 308 142 294 315 234 235 295 241 313 H C C C C C C H C C H C H C C H H C H C H H H H H H H -9.672 2.00 1244 A 6.65 6.54 6.26 6.25 5.64 5.10 3.22 2.94 2.32 2.07 1.93 1.91 1.72 1.70 1.69 1.62 1.58 1.57 1.54 1.50 1.41 1.25 1.20 1.20 1.15 1.14 1.10 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:z S S S S S P:z S P:y P:z S P:x P:z P:y S S P:x P:x P:y P:z P:x P:x P:y P:z S -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 5.519 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 133 131 290 132 209 211 272 287 271 127 208 127 126 275 129 132 136 215 284 130 125 135 135 132 133 126 125 213 C C H C H H H H H C H C C H C C C H H C C C C C C C C H -9.652 2.00 1245 A 5.17 4.85 3.86 3.82 1.94 1.91 1.86 1.78 1.74 1.70 1.63 1.61 1.58 1.51 1.40 1.36 1.34 1.31 1.19 1.19 1.18 1.16 1.13 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 P:z S P:z P:z S S S P:y S S P:y P:z S P:z P:x S P:z P:z S P:x P:x P:z P:x P:x P:x -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 5.519 -5.048 -5.048 -5.048 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.00 0.67 0.67 0.67 140 240 142 141 230 237 238 144 233 306 145 143 241 103 148 231 137 144 299 142 146 140 147 141 139 C H C C H H H C H H C C H C C H C C H C C C C C C -9.650 2.00 1246 A 3.50 2.97 2.71 2.61 2.30 2.26 2.09 1.92 1.79 1.74 1.71 1.68 1.65 1.63 1.61 1.60 1.58 1.56 1.52 1.35 1.33 1.29 1.23 1.21 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:z P:z S P:z P:y P:z P:y S P:y S S P:x S P:z S S P:z P:y P:x S S S S P:y -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 200 121 117 120 261 118 125 116 134 198 136 214 206 119 216 119 201 266 126 135 115 247 274 262 270 126 H C C C H C C C C H C H H C H C H H C C C H H H H C -9.647 2.00 1247 A 2.80 2.76 2.73 2.48 2.33 2.29 2.22 2.18 2.09 2.02 2.02 1.99 1.91 1.89 1.74 1.44 1.39 1.35 1.32 1.27 1.26 1.24 1.23 1.20 1.20 1.15 1.13 1.06 1.05 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S P:z P:z P:y S S S S S P:z P:z P:z S S P:z P:z S S P:y P:z P:z S P:z S S S P:z -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 136 134 125 206 126 117 135 214 200 216 198 274 121 118 120 270 213 127 116 261 280 126 129 130 262 128 242 266 201 119 C C C H C C C H H H H H C C C H H C C H H C C C H C H H H C -9.634 2.00 1248 A 6.27 4.92 3.41 2.25 2.06 2.05 2.05 1.62 1.53 1.33 1.31 1.22 1.21 1.17 1.15 1.11 1.10 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:z P:y P:y P:z P:x P:z P:z P:z P:y P:z P:z P:z P:y P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 38 70 45 66 32 73 29 35 27 61 40 27 71 68 67 63 35 68 O O O O O O O O O O O O O O O O O O -9.624 2.00 1249 A 3.84 2.23 2.15 1.97 1.83 1.72 1.70 1.64 1.54 1.50 1.47 1.44 1.39 1.38 1.30 1.24 1.16 1.16 1.12 1.09 1.07 1.07 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:z P:z P:y P:z P:z P:y P:x P:y P:x P:y P:z P:z P:x P:z P:y P:y P:y P:y P:y P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 35 68 51 40 37 71 30 55 31 46 64 24 21 79 21 58 65 42 24 49 59 50 33 69 O O O O O O O O O O O O O O O O O O O O O O O O -9.620 2.00 1250 A 2.98 2.08 1.83 1.80 1.77 1.76 1.75 1.60 1.57 1.46 1.45 1.42 1.34 1.30 1.24 1.24 1.20 1.08 1.03 1.00 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:y P:x P:y P:x P:z P:x P:z P:z P:x P:y P:x P:y P:x P:x P:x P:z P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 72 43 23 73 28 26 47 45 34 60 52 62 57 58 49 75 24 73 22 80 41 O O O O O O O O O O O O O O O O O O O O O -9.610 2.00 1251 A 6.56 6.54 4.89 4.19 4.12 4.04 3.91 3.73 3.14 2.93 2.73 2.64 2.55 2.34 2.27 2.26 1.83 1.54 1.54 1.38 1.16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y P:z S P:y S S P:z P:x S P:y S P:x S P:x P:z S P:x S P:x -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 338 220 150 153 221 151 227 336 154 156 333 149 340 155 226 157 152 321 150 225 149 H H C C H C H H C C H C H C H C C H C H C -9.599 2.00 1252 A 7.84 7.31 6.88 5.60 4.29 2.98 2.89 2.78 2.69 2.66 2.28 2.27 2.04 2.00 1.74 1.71 1.67 1.64 1.32 1.29 1.27 1.24 1.22 1.18 1.14 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:z S P:y S P:y S S P:z P:z P:y P:y P:z P:z S P:z P:y P:y S S S S S P:y -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 5.519 5.519 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.00 0.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 167 168 188 169 363 172 190 171 357 351 104 162 168 167 167 168 343 163 169 170 344 350 342 359 185 106 C C H C H C H C H H C C C C C C H C C C H H H H H C -9.596 2.00 1253 A 3.25 3.11 2.85 2.67 2.56 2.39 2.31 2.20 2.17 2.15 1.88 1.87 1.82 1.77 1.61 1.49 1.49 1.46 1.38 1.32 1.32 1.29 1.28 1.21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S P:x P:z P:x S S P:x P:y P:x P:x P:y P:y P:x P:y P:z S P:x S S P:x S S -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 368 174 392 184 175 90 367 387 183 175 182 89 173 89 175 174 183 386 174 393 375 173 394 370 H C H C C C H H C C C C C C C C C H C H H C H H -9.594 2.00 1254 A 6.12 5.80 5.22 4.69 4.11 4.11 4.00 3.50 3.19 2.66 2.61 2.51 2.18 2.11 2.06 1.88 1.84 1.84 1.82 1.76 1.75 1.51 1.33 1.26 1.05 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:x P:x S S P:x S P:x S P:x S S P:y S S P:x P:y P:z S S P:y S P:y P:y P:z S P:x S -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 5.519 -6.581 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.00 1.00 123 122 205 198 124 268 116 242 117 203 259 122 267 262 118 123 117 244 202 120 251 124 121 118 254 123 266 C C H H C H C H C H H C H H C C C H H C H C C C H C H -9.581 2.00 1255 A 5.74 5.46 3.79 3.68 3.46 2.74 2.60 2.55 2.45 2.28 2.16 2.16 2.03 1.99 1.90 1.68 1.65 1.58 1.56 1.54 1.51 1.43 1.40 1.33 1.29 1.21 1.15 1.12 1.05 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S S P:z P:z P:y P:x P:y P:y S S P:y S P:z S P:y P:y S S S S P:y P:y P:z P:x P:x P:y P:y P:z S -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 256 114 264 263 115 93 114 113 117 120 199 267 118 245 113 202 121 115 268 259 243 200 119 98 119 123 122 124 113 116 262 H C H H C C C C C C H H C H C H C C H H H H C C C C C C C C H -9.573 2.00 1256 A 5.12 4.81 4.39 3.80 3.70 3.41 3.27 3.07 3.02 2.72 2.71 2.52 2.47 2.16 1.99 1.76 1.33 1.26 1.21 1.18 1.17 1.15 1.14 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:y P:x P:y P:y P:y P:y P:x P:z P:y P:y P:z P:y S P:z P:z S S P:z P:z S S -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 145 102 238 141 144 145 143 142 140 143 142 103 144 103 102 305 147 146 296 312 140 141 240 231 C C H C C C C C C C C C C C C H C C H H C C H H -9.568 2.00 1257 A 5.03 4.85 4.42 3.86 3.79 3.54 2.89 2.85 2.73 2.67 2.44 1.92 1.90 1.78 1.77 1.71 1.66 1.62 1.46 1.42 1.28 1.27 1.26 1.21 1.20 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z S P:y P:y S S P:y P:z S P:z S S S S S S P:z S S P:z P:z S P:y S -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 391 386 180 393 173 174 400 392 175 181 384 174 390 368 369 367 389 399 175 365 381 184 183 395 183 375 H H C H C C H H C C H C H H H H H H C H H C C H C H -9.541 2.00 1258 A 3.68 3.31 2.95 2.79 2.55 2.25 1.91 1.75 1.61 1.50 1.41 1.40 1.38 1.20 1.13 1.12 1.10 1.09 1.07 1.06 1.05 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:x P:y P:z P:x P:x P:x P:y P:z P:y P:x P:x P:x P:y P:y P:x P:x P:y P:x P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 55 23 22 57 56 56 36 34 42 23 22 39 81 41 50 44 31 49 53 57 78 48 77 O O O O O O O O O O O O O O O O O O O O O O O O -9.534 2.00 1259 A 4.66 4.37 4.29 3.15 3.07 3.06 2.87 2.66 2.36 2.18 2.18 2.12 2.03 2.02 1.98 1.83 1.77 1.65 1.61 1.36 1.25 1.25 1.24 1.24 1.16 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S S P:y P:y P:z S P:x P:z S P:z P:z P:y P:x P:z P:z P:x P:x P:y P:z P:x P:z P:z P:y S -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 223 152 338 221 153 152 153 228 149 149 333 160 154 154 153 159 150 150 151 157 152 154 151 109 155 320 H C H H C C C H C C H C C C C C C C C C C C C C C H -9.531 2.00 1260 A 4.59 4.12 3.81 3.53 3.48 3.12 3.12 2.83 2.49 2.48 2.36 2.13 1.88 1.88 1.75 1.60 1.52 1.52 1.44 1.40 1.31 1.28 1.13 1.12 1.09 1.07 1.07 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:z P:y S P:y S P:z P:y S S S S S P:z P:z P:z S P:y S S P:x P:z S P:z P:x S P:y P:z -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -7.353 -5.048 -6.581 -5.048 -5.048 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 125 291 126 126 210 132 292 127 133 214 286 216 206 280 125 131 128 212 127 211 213 128 129 290 88 129 209 129 112 C H C C H C H C C H H H H H C C C H C H H C C H N C H C C -9.524 2.00 1261 A 5.35 3.99 3.02 2.88 2.45 1.86 1.82 1.81 1.76 1.71 1.56 1.55 1.49 1.44 1.37 1.36 1.35 1.29 1.26 1.26 1.24 1.21 1.18 1.15 1.11 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y S P:y S P:y P:y P:y S P:y S S P:z P:x P:z P:z P:z P:z P:y S P:z P:z S S P:x P:x -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -9.955 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -9.955 -9.955 -5.048 -9.955 -9.955 -6.581 -9.955 -5.048 -6.581 -6.581 -5.048 -5.048 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.33 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.33 1.33 0.67 1.33 1.33 1.00 1.33 0.67 1.00 1.00 0.67 0.67 297 295 138 314 147 234 139 38 137 316 148 236 232 147 144 70 45 148 68 73 308 35 146 293 233 145 147 H H C H C H C O C H C H H C C O O C O O H O C H H C C -9.519 2.00 1262 A 3.87 3.38 3.17 2.82 2.82 2.62 2.43 2.03 1.91 1.89 1.77 1.69 1.68 1.37 1.34 1.27 1.27 1.22 1.13 1.13 1.12 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:y P:x P:z P:y P:y S S P:z P:z S S S P:z P:z S S S P:y S S -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -7.353 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 171 170 343 168 172 164 167 169 360 344 166 165 342 362 297 170 86 363 356 364 170 345 295 C C H C C C C C H H C C H H H C N H H H C H H -9.514 2.00 1263 A 2.70 2.49 2.01 1.72 1.68 1.65 1.65 1.64 1.60 1.48 1.32 1.30 1.29 1.23 1.22 1.17 1.16 1.16 1.15 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S P:z P:y P:y P:z S P:x S S S P:y P:z P:x S P:x P:y P:x P:z -9.955 -9.955 -6.581 -6.581 -9.955 -9.955 -9.955 -9.955 -6.581 -5.048 -6.581 -6.581 -6.581 -9.955 -9.955 -5.048 -6.581 -5.048 -5.048 -5.048 -9.955 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.00 0.67 1.00 1.00 1.00 1.33 1.33 0.67 1.00 0.67 0.67 0.67 1.33 70 45 362 297 68 38 73 35 344 171 189 342 295 68 73 170 356 168 168 172 38 O O H H O O O O H C H H H O O C H C C C O -9.505 2.00 1264 A 7.42 7.40 4.98 4.14 3.83 3.32 2.77 2.67 2.45 2.34 2.33 2.32 2.31 1.93 1.82 1.78 1.42 1.41 1.11 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S P:x S P:x S S S S S P:z P:x S S P:z S S P:y S P:x P:y -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 5.519 -5.048 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.00 0.67 362 168 189 169 363 345 341 356 364 171 167 344 190 172 191 342 171 357 168 172 H C H C H H H H H C C H H C H H C H C C -9.503 2.00 1265 A 2.71 2.44 2.23 2.12 2.05 2.04 1.99 1.95 1.93 1.92 1.85 1.74 1.72 1.61 1.49 1.44 1.27 1.25 1.25 1.24 1.23 1.19 1.03 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:y P:y P:y P:z S P:y P:z P:z P:z P:y P:z P:z P:z P:z P:z P:y P:z P:y P:z P:z P:x P:z S -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 1.00 1.33 1.33 1.33 1.33 1.33 1.00 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.00 197 38 71 70 29 32 204 45 123 72 63 66 73 35 58 24 22 43 124 35 40 55 69 23 260 H O O O O O H O C O O O O O O O O O C O O O O O H -9.502 2.00 1266 A 6.29 4.60 4.46 2.91 2.30 2.18 1.93 1.81 1.75 1.60 1.45 1.35 1.32 1.31 1.22 1.20 1.13 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z P:z S S P:y S P:z S P:z P:z S P:z S P:y P:z P:y -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -9.955 -6.581 -5.048 -5.048 -9.955 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.33 1.00 0.67 0.67 1.33 197 204 123 124 260 266 123 198 120 201 122 117 262 73 205 122 121 70 H H C C H H C H C H C C H O H C C O -9.477 2.00 1267 A 15.36 10.45 9.49 7.41 4.76 4.71 4.62 3.74 2.78 2.61 1.90 1.75 1.73 1.52 1.33 1.23 1.11 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 S P:z S S P:z P:z S P:y S P:y P:x P:z S S S P:y S P:x S -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 5.519 -6.581 -6.581 3.073 -5.048 -6.581 -5.048 -6.581 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.00 1.00 1.00 0.00 0.67 1.00 0.67 1.00 207 129 217 288 128 130 208 129 215 130 135 129 273 289 207 128 269 136 283 H C H H C C H C H C C C H H H C H C H -9.474 2.00 1268 A 6.59 5.95 5.21 4.23 3.48 3.47 3.18 2.74 2.21 2.14 2.03 1.84 1.60 1.55 1.46 1.38 1.16 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y S P:y S P:x S P:y P:y P:y S S S P:x P:x P:x P:y -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 389 388 177 397 178 395 177 382 179 176 180 398 386 390 180 178 91 181 H H C H C H C H C C C H H H C C C C -9.471 2.00 1269 A 5.53 5.15 4.52 3.55 3.02 3.01 2.79 2.67 2.55 2.31 2.25 2.21 2.08 2.08 1.95 1.73 1.68 1.54 1.40 1.34 1.27 1.27 1.20 1.11 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S S S P:y S S P:z P:y S S P:z P:z P:y S S S S P:z P:z P:z P:z P:y P:z P:z -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -7.353 -5.048 -5.048 -5.048 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 267 120 198 202 256 121 199 262 117 119 258 242 114 93 117 243 263 197 260 116 113 118 84 99 123 115 H C H H H C H H C C H H C C C H H H H C C C N C C C -9.469 2.00 1270 A 6.92 6.50 4.51 3.89 2.71 2.15 1.71 1.52 1.47 1.45 1.40 1.34 1.29 1.26 1.15 1.14 1.12 1.08 1.05 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S S S S S P:y S S P:y S S S P:x S P:x P:z -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 158 159 160 319 320 317 220 321 159 323 387 109 324 338 333 150 322 156 152 C C C H H H H H C H H C H H H C H C C -9.464 2.00 1271 A 6.48 4.09 3.82 3.65 2.99 2.86 2.05 2.04 1.79 1.74 1.71 1.62 1.38 1.35 1.29 1.24 1.21 1.19 1.16 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:z P:y P:y S P:y P:z P:z P:y P:y S S S S P:y S P:y S -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 387 380 394 174 173 174 392 175 175 173 158 159 374 386 388 364 89 390 160 319 H H H C C C H C C C C C H H H H C H C H -9.459 2.00 1272 A 8.85 6.26 4.37 4.22 3.08 2.99 2.88 2.84 2.65 2.13 2.05 1.99 1.95 1.82 1.51 1.33 1.26 1.12 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:x S P:y P:x P:x P:x P:y P:z P:y S P:y P:y S S P:x P:z P:z -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -7.353 -5.048 -5.048 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 364 191 187 162 195 165 163 105 161 166 162 163 345 162 107 341 359 86 171 163 H H H C H C C C C C C C H C C H H N C C -9.457 2.00 1273 A 7.95 6.74 5.89 5.26 5.13 5.06 3.82 3.63 3.23 2.50 2.30 2.23 2.07 2.07 1.66 1.52 1.48 1.30 1.22 1.17 1.11 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S P:x S S P:y S S P:y P:x S S S S P:x P:x S S P:y P:z P:x P:z -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 135 273 272 136 269 291 132 271 210 133 96 206 275 285 213 134 126 207 292 131 131 127 95 C H H C H H C H H C C H H H H C C H H C C C C -9.454 2.00 1274 A 6.46 4.46 4.11 4.00 3.95 3.65 3.40 2.98 2.89 2.88 2.77 2.69 2.47 2.33 2.33 2.04 1.96 1.94 1.75 1.74 1.69 1.49 1.48 1.43 1.42 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z P:z P:x S P:x P:z S S P:z S S P:y S P:y S S P:x P:z S P:y P:z S -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 316 315 311 236 144 143 144 314 143 138 238 235 145 309 296 138 294 147 234 305 145 139 308 148 137 297 H H H H C C C H C C H H C H H C H C H H C C H C C H -9.434 2.00 1275 A 7.99 5.24 4.35 3.64 2.86 2.51 2.32 1.88 1.80 1.60 1.53 1.51 1.43 1.32 1.17 1.12 1.04 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z P:x S P:z P:x P:z S P:z P:z P:z S P:z S P:z P:x P:z P:z -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -9.955 -5.048 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.33 0.67 219 229 150 150 220 151 151 111 227 109 158 149 319 160 339 159 111 40 182 H H C C H C C C H C C C H C H C C O C -9.433 2.00 1276 A 3.31 2.87 2.40 2.21 2.00 2.00 1.94 1.75 1.64 1.64 1.58 1.51 1.36 1.30 1.29 1.18 1.10 1.09 1.08 1.04 1.04 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:z S P:z P:z S P:y S P:z P:x S S P:z P:y P:x P:x P:y P:z P:z S P:z S -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -9.955 -5.048 -5.048 -9.955 -9.955 -6.581 -9.955 -6.581 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.33 0.67 0.67 1.33 1.33 1.00 1.33 1.00 219 182 183 229 177 176 366 183 382 150 150 369 389 184 182 68 151 184 37 79 220 40 388 H C C H C C H C H C C H H C C O C C O O H O H -9.416 2.00 1277 A 5.62 3.23 2.69 2.52 2.47 2.22 2.09 1.85 1.85 1.84 1.41 1.40 1.34 1.32 1.30 1.29 1.27 1.20 1.10 1.10 1.09 1.07 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:z P:y P:z P:y P:z P:z P:y P:y P:z P:x P:z P:y P:y P:y P:y P:y P:x P:y P:x P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 72 43 54 52 49 57 80 77 23 82 45 76 47 73 48 71 26 23 57 50 62 78 40 60 O O O O O O O O O O O O O O O O O O O O O O O O -9.410 2.00 1278 A 7.86 5.76 5.42 4.10 3.98 3.59 3.35 3.04 2.68 2.56 2.40 2.27 2.26 2.12 2.06 1.98 1.90 1.51 1.50 1.40 1.30 1.30 1.26 1.20 1.18 1.10 1.07 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S P:x P:x S S P:z P:x P:x S S P:x S P:x P:x S S P:z P:x P:x S P:y S P:z S P:x P:x P:y -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -7.353 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 273 135 269 136 126 292 206 134 127 125 286 274 88 212 96 95 213 276 135 94 131 282 136 289 96 208 112 134 96 H C H C C H H C C C H H N H C C H H C C C H C H C H C C C -9.405 2.00 1279 A 4.05 3.54 3.43 3.07 3.01 2.86 2.11 2.05 1.94 1.91 1.69 1.65 1.45 1.36 1.21 1.21 1.14 1.12 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:y P:x P:y P:y P:x P:x P:y P:x P:z P:x P:x P:z P:x P:x P:x P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 69 65 35 64 69 51 69 41 39 71 44 72 60 24 74 31 46 59 81 38 O O O O O O O O O O O O O O O O O O O O -9.401 2.00 1280 A 5.50 3.68 3.65 3.54 3.05 2.52 2.20 2.20 2.20 1.95 1.88 1.77 1.73 1.38 1.35 1.29 1.11 1.10 1.08 1.06 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S S S P:y S P:x P:z S P:y P:z P:y P:y P:z S S P:y P:x P:z S P:y -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -9.955 -5.048 -9.955 -5.048 -6.581 -6.581 -5.048 -9.955 -9.955 -6.581 -9.955 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.33 0.67 1.33 0.67 1.00 1.00 0.67 1.33 1.33 1.00 1.33 187 165 195 186 345 165 194 166 171 341 107 72 166 62 172 344 346 164 41 67 361 71 H C H H H C H C C H C O C O C H H C O O H O -9.397 2.00 1281 A 3.69 2.83 2.15 2.14 1.90 1.79 1.77 1.67 1.66 1.56 1.53 1.45 1.43 1.26 1.22 1.21 1.19 1.17 1.14 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:y P:x S P:y P:y P:x P:z P:z P:y P:z P:z P:z S P:x S P:z S -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -5.048 -6.581 -9.955 -6.581 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 0.67 1.00 1.33 1.00 71 67 33 36 42 187 62 34 59 40 36 38 28 72 71 195 165 186 34 345 O O O O O H O O O O O O O O O H C H O H -9.390 2.00 1282 A 2.66 2.51 2.48 2.07 2.00 1.91 1.79 1.78 1.73 1.68 1.60 1.38 1.32 1.27 1.22 1.18 1.10 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:y P:y P:y S P:z P:z S P:x P:y P:z P:z P:y P:y S S -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -6.581 -5.048 -9.955 -6.581 -9.955 -5.048 -9.955 -5.048 -5.048 -9.955 -6.581 -6.581 1.33 1.33 1.33 0.67 1.33 1.33 1.00 0.67 1.33 1.00 1.33 0.67 1.33 0.67 0.67 1.33 1.00 1.00 37 68 40 183 31 37 366 182 30 369 39 182 79 183 184 43 365 389 O O O C O O H C O H O C O C C O H H -9.384 2.00 1283 A 3.03 2.99 2.83 2.60 2.53 2.36 2.33 2.21 1.79 1.72 1.54 1.53 1.51 1.51 1.42 1.39 1.25 1.19 1.16 1.14 1.12 1.10 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S P:z P:y P:y S S S S S P:z S P:y S S P:z S S S S S P:z -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 140 138 141 315 137 141 140 240 231 339 309 316 139 235 142 232 312 142 222 233 241 313 311 144 C C C H C C C H H H H H C H C H H C H H H H H C -9.377 2.00 1284 A 6.10 3.95 3.24 2.95 2.44 2.25 2.16 2.05 1.93 1.62 1.35 1.33 1.33 1.32 1.19 1.17 1.17 1.14 1.14 1.09 1.05 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y P:x P:x P:y P:y P:y S P:y S P:y S S S S S P:y P:z P:x P:y P:x P:z -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -9.955 -5.048 -5.048 -5.048 -5.048 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.33 0.67 0.67 0.67 0.67 339 222 153 153 154 158 108 159 338 154 221 160 321 218 332 340 319 155 40 152 152 108 156 H H C C C C C C H C H C H H H H H C O C C C C -9.369 2.00 1285 A 5.41 4.28 3.89 3.31 3.12 3.04 2.89 2.83 2.76 2.50 2.47 2.29 2.24 2.18 2.14 2.14 1.80 1.75 1.70 1.66 1.53 1.50 1.48 1.45 1.43 1.41 1.18 1.12 1.02 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:y S P:z S S S S P:y P:x S S P:y P:y S P:y P:z P:x S S S S P:z S P:x P:y P:x P:y S -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 266 199 268 117 255 120 201 267 257 243 99 123 259 203 118 120 248 114 119 114 265 202 256 197 121 258 113 116 124 121 204 H H H C H C H H H H C C H H C C H C C C H H H H C H C C C C H -9.361 2.00 1286 A 5.82 5.82 5.67 4.45 4.29 3.95 3.64 3.08 2.54 2.47 2.32 2.02 2.02 1.80 1.69 1.49 1.42 1.38 1.27 1.19 1.15 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:x S P:y S P:y P:x S P:x P:y S P:y P:y S S S S P:y S P:y P:y S -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -7.353 -6.581 -5.048 -5.048 -6.581 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 388 177 178 397 179 383 180 91 398 176 181 377 183 182 369 372 366 390 83 371 176 184 387 H C C H C H C C H C C H C C H H H H N H C C H -9.342 2.00 1287 A 10.47 10.11 6.54 5.98 5.74 4.65 4.29 3.37 2.67 2.63 1.69 1.61 1.56 1.51 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 P:z S S S P:z P:z S S S S P:y S P:z S P:y S -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 5.519 -6.581 -5.048 -6.581 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.00 1.00 0.67 1.00 156 218 340 224 157 155 335 334 226 339 153 225 156 222 108 320 C H H H C C H H H H C H C H C H -9.327 2.00 1288 A 6.40 4.49 4.42 4.42 4.23 3.77 3.48 3.41 3.41 3.40 3.03 2.46 2.28 1.90 1.86 1.72 1.68 1.60 1.52 1.44 1.36 1.36 1.31 1.30 1.27 1.19 1.12 1.09 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 S P:y P:y P:x P:y S S P:y S S P:y P:y P:x P:z S S S P:y P:y S S S S P:y S S S P:y P:x -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -7.353 5.519 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 185 162 165 164 161 186 358 164 361 192 166 163 165 162 187 352 194 86 161 364 193 196 360 107 362 355 195 105 168 H C C C C H H C H H C C C C H H H N C H H H H C H H H C C -9.319 2.00 1289 A 4.55 4.05 4.01 3.23 3.15 2.79 2.37 2.36 2.35 2.28 2.25 2.06 2.03 1.95 1.89 1.85 1.76 1.72 1.65 1.61 1.57 1.52 1.51 1.49 1.48 1.33 1.25 1.24 1.23 1.22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y S P:z S P:z S P:y S S S P:z S P:y P:x P:z P:x S P:y S P:x P:x S S P:z S S P:z P:z -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 297 315 144 230 138 295 141 316 145 232 235 309 140 237 147 148 137 147 299 143 239 101 146 236 314 142 310 240 139 146 H H C H C H C H C H H H C H C C C C H C H C C H H C H H C C -9.303 2.00 1290 A 5.98 5.60 4.23 3.05 3.00 2.89 2.77 2.45 2.44 2.23 2.09 2.03 2.01 1.93 1.77 1.62 1.60 1.28 1.25 1.21 1.16 1.15 1.13 1.10 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S S P:x S P:y P:x S S S P:z P:x S P:y S P:z S S P:z S S P:y S P:x -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 141 231 232 313 140 241 138 142 314 312 239 144 159 321 137 308 143 318 320 145 296 234 139 310 160 C H H H C H C C H H H C C H C H C H H C H H C H C -9.301 2.00 1291 A 6.52 5.86 4.24 4.19 3.44 3.43 2.92 2.90 2.88 2.85 2.61 2.50 2.36 2.04 1.96 1.82 1.64 1.59 1.58 1.48 1.45 1.44 1.41 1.30 1.22 1.12 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:y S S P:y S P:x S S S P:y P:z S P:x S P:z S S S P:x P:z S P:y P:y S S P:z P:z -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 5.519 -6.581 -6.581 -7.353 -5.048 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.00 1.00 1.00 1.00 0.67 126 292 208 125 206 129 289 212 286 127 95 291 128 215 131 281 213 287 130 132 211 132 126 210 285 88 133 C H H C H C H H H C C H C H C H H H C C H C C H H N C -9.298 2.00 1292 A 3.73 3.64 2.85 2.56 2.39 2.37 1.84 1.77 1.74 1.71 1.62 1.52 1.52 1.40 1.30 1.29 1.25 1.23 1.21 1.14 1.14 1.08 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S S S P:x S S P:z P:z S P:z S P:z P:x S S P:z S P:x P:z P:x S P:x -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 390 180 391 386 399 92 368 381 181 177 400 176 396 183 159 393 385 179 321 179 178 180 383 141 H C H H H C H H C C H C H C C H H C H C C C H C -9.290 2.00 1293 A 8.54 7.60 6.10 5.18 4.73 3.53 3.35 2.60 2.47 1.41 1.10 1 1 1 1 1 1 1 1 1 2 1 P:x S S S P:x S S P:x S P:x S -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 5.519 -6.581 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.00 1.00 159 321 320 318 160 317 323 158 322 159 390 C H H H C H H C H C H -9.261 2.00 1294 A 5.90 5.19 5.07 4.98 4.52 4.34 3.15 2.99 2.97 2.55 2.47 2.43 2.38 2.23 2.23 1.84 1.62 1.27 1.22 1.19 1.11 1.07 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 3 P:x P:x P:x P:x P:y P:y P:z P:z P:y P:z P:y P:x P:z P:y P:x P:x P:y P:x P:x D:xz P:y P:x P:z D:xz -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 31 30 64 65 25 33 26 28 62 67 60 60 59 67 26 62 59 59 25 4 28 28 62 12 O O O O O O O O O O O O O O O O O O O W O O O W -9.250 2.00 1295 A 4.74 3.75 2.84 2.57 2.54 2.52 2.47 2.39 2.25 2.14 2.12 2.12 2.10 2.08 2.06 2.04 2.03 1.93 1.88 1.80 1.78 1.65 1.58 1.56 1.46 1.44 1.43 1.29 1.26 1.25 1.22 1.18 1.11 1.10 1.09 1.09 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S S S S S S S S P:y S S S P:y P:z P:y P:z S P:y S P:x P:y P:y P:z S P:x P:y S P:x P:z P:z S P:y S P:y P:y S -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -7.353 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -7.353 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 255 114 248 256 266 260 197 257 199 265 117 268 259 258 113 123 99 122 261 118 267 123 84 116 119 243 114 119 249 122 120 84 253 115 203 97 120 204 H C H H H H H H H H C H H H C C C C H C H C N C C H C C H C C N H C H C C H -9.248 2.00 1296 A 4.48 4.38 4.07 3.57 3.40 3.13 2.77 2.75 2.62 2.53 2.41 2.35 2.31 2.03 1.97 1.94 1.83 1.70 1.56 1.46 1.45 1.36 1.28 1.10 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S S S P:y S P:y P:y S S S S P:x S S P:y S S S P:y P:x P:y P:y P:z P:x -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 141 230 296 232 310 144 298 147 143 231 316 239 237 142 294 311 146 301 312 241 101 144 145 148 146 140 C H H H H C H C C H H H H C H H C H H H C C C C C C -9.238 2.00 1297 A 5.26 4.23 4.13 3.70 3.33 3.22 3.20 2.77 2.52 2.12 2.12 2.10 2.04 2.02 1.98 1.72 1.69 1.67 1.66 1.57 1.53 1.49 1.47 1.36 1.35 1.18 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:x S S S S P:y P:z P:y S S S P:z P:x P:x S S S P:x P:z S S S P:x P:z -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 344 347 363 168 345 362 357 346 171 171 170 190 342 356 170 167 162 186 189 349 161 168 341 358 361 169 167 H H H C H H H H C C C H H H C C C H H H C C H H H C C -9.218 2.00 1298 A 3.74 3.45 3.20 3.10 2.91 2.77 2.58 2.57 2.04 2.01 1.86 1.73 1.50 1.47 1.36 1.36 1.34 1.34 1.23 1.18 1.18 1.15 1.11 1.09 1.08 1.06 1.05 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:z P:z S S P:z S P:y P:x P:y P:x S P:z S P:z S P:z S P:y P:y S P:z P:x P:x P:y P:z P:x P:x -6.581 -9.955 -5.048 -5.048 -6.581 -6.581 -9.955 -6.581 -5.048 -9.955 -5.048 -9.955 -6.581 -5.048 -6.581 -9.955 -6.581 -5.048 -6.581 -9.955 -9.955 -6.581 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.00 1.33 0.67 0.67 1.00 1.00 1.33 1.00 0.67 1.33 0.67 1.33 1.00 0.67 1.00 1.33 1.00 0.67 1.00 1.33 1.33 1.00 0.67 1.33 1.33 1.33 1.33 1.33 1.33 290 36 134 135 272 284 57 275 132 34 131 23 291 131 271 49 209 132 285 55 76 277 136 21 62 39 75 50 67 H O C C H H O H C O C O H C H O H C H O O H C O O O O O O -9.208 2.00 1299 A 4.04 3.52 3.13 2.49 2.40 2.27 2.20 2.09 2.02 1.94 1.83 1.81 1.81 1.73 1.67 1.66 1.63 1.59 1.59 1.54 1.33 1.26 1.26 1.19 1.16 1.09 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:z P:x P:z P:y P:y P:z P:x P:y P:x P:z P:y P:x P:z P:z P:z P:y P:x P:x P:x P:y P:z P:z P:y P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 42 44 55 44 81 25 22 41 22 56 59 34 80 79 64 42 21 30 39 53 78 41 42 74 56 26 39 52 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.200 2.00 1300 A 3.78 3.45 2.78 2.72 2.63 2.39 2.36 2.27 2.11 1.83 1.77 1.74 1.66 1.56 1.53 1.48 1.36 1.29 1.22 1.17 1.11 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:x P:y P:x P:z P:x P:y P:x P:y P:y P:y P:z P:x P:x P:z S P:y P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 23 55 22 34 28 48 36 21 57 56 78 47 77 57 46 41 33 82 290 79 42 32 O O O O O O O O O O O O O O O O O O H O O O -9.188 2.00 1301 A 4.41 3.61 3.41 3.19 3.09 2.73 2.15 2.15 2.11 1.98 1.97 1.97 1.89 1.88 1.73 1.71 1.55 1.54 1.50 1.43 1.35 1.29 1.25 1.21 1.18 1.08 1.08 1.02 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:x P:x P:z S P:y P:z P:z P:y P:z P:z P:z S P:y S S P:z P:z S P:y P:y P:y P:z P:z P:y P:x P:x P:z -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -5.048 -9.955 -9.955 -5.048 -9.955 -6.581 -5.048 -6.581 -6.581 -9.955 -9.955 -6.581 -5.048 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -5.048 1.33 1.33 1.00 1.33 1.33 1.33 1.00 1.33 1.33 0.67 1.33 1.33 0.67 1.33 1.00 0.67 1.00 1.00 1.33 1.33 1.00 0.67 1.33 1.33 1.33 0.67 1.33 1.33 1.33 0.67 21 23 290 55 57 22 284 22 57 134 56 56 135 75 272 132 275 209 80 51 291 131 31 74 54 131 57 62 50 132 O O H O O O H O O C O O C O H C H H O O H C O O O C O O O C -9.171 2.00 1302 A 5.43 5.22 2.91 2.87 2.57 2.37 2.37 2.02 2.00 1.94 1.86 1.74 1.68 1.65 1.63 1.60 1.46 1.44 1.44 1.42 1.36 1.35 1.28 1.28 1.28 1.20 1.05 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:x P:y P:x P:z P:x P:x P:z P:z P:z P:z P:y P:x P:y P:x P:x P:y P:z P:x P:x P:x P:y P:y P:y P:y P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 72 43 35 43 45 52 73 37 68 56 57 55 58 26 45 49 61 47 62 82 48 78 75 48 52 24 21 22 82 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.169 2.00 1303 A 7.22 5.05 4.83 4.22 2.84 2.41 2.25 2.10 1.91 1.83 1.32 1.32 1.30 1.25 1.23 1.14 1.13 1.10 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:y P:z P:x P:y P:x P:x P:y P:x P:x P:x P:z P:x P:y P:z P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 70 38 74 71 40 68 78 35 46 64 38 69 37 67 51 54 48 51 79 O O O O O O O O O O O O O O O O O O O -9.161 2.00 1304 A 4.39 4.00 3.82 3.42 3.38 3.04 2.67 2.40 2.39 2.17 2.04 1.61 1.60 1.59 1.59 1.57 1.54 1.52 1.44 1.37 1.34 1.33 1.32 1.31 1.25 1.10 1.08 1.05 1.04 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:y P:x P:z P:z P:y P:x P:y P:y P:y P:y P:y P:x P:z P:y P:x D:yz P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 11.981 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 1.33 37 23 71 56 24 21 58 69 22 40 55 57 73 69 75 30 60 57 41 56 37 55 59 58 28 65 43 33 2 50 21 O O O O O O O O O O O O O O O O O O O O O O O O O O O O P O O -9.157 2.00 1305 A 3.57 3.57 3.47 2.93 2.73 2.30 2.24 2.20 2.14 2.09 2.06 1.98 1.94 1.88 1.77 1.69 1.54 1.49 1.45 1.44 1.44 1.42 1.35 1.23 1.16 1.14 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:x P:y P:x P:z P:y P:z P:y P:y P:z P:x P:y P:y P:x P:y P:y P:z P:y P:x P:y P:x P:z P:z P:y P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 47 40 71 41 56 39 29 45 40 63 31 28 69 58 54 80 53 57 50 78 46 64 40 73 38 55 43 60 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.152 2.00 1306 A 5.07 2.92 2.82 2.81 2.81 2.42 2.36 2.20 2.08 2.05 1.99 1.85 1.64 1.57 1.51 1.47 1.45 1.43 1.41 1.39 1.29 1.20 1.20 1.20 1.16 1.16 1.11 1.09 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:x P:x P:z P:y P:x P:x P:x P:z P:x P:x P:x P:x P:z P:z P:x P:z P:x P:x P:y P:z P:z P:y P:y P:y P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 69 68 81 65 42 75 43 72 72 59 21 67 44 79 27 46 73 66 76 30 22 23 32 77 25 36 77 79 33 72 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.125 2.00 1307 A 5.89 4.87 4.73 4.63 3.26 2.92 2.79 2.27 2.00 1.93 1.93 1.71 1.67 1.63 1.54 1.48 1.39 1.32 1.24 1.18 1.16 1.15 1.14 1.08 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:y P:y S S P:z S P:x P:x S P:z P:x S P:y P:x S P:x P:y P:x P:x P:y P:x S -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -7.353 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -9.955 -9.955 -5.048 -5.048 -9.955 -5.048 -6.581 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.33 1.33 0.67 0.67 1.33 0.67 1.00 369 368 371 183 182 370 365 183 367 83 92 379 182 179 385 184 176 386 74 70 177 175 64 174 389 H H H C C H H C H N C H C C H C C H O O C C O C H -9.008 2.00 1308 A 6.29 6.29 3.98 3.42 2.85 2.57 2.50 2.21 2.19 2.11 1.85 1.85 1.83 1.78 1.55 1.55 1.52 1.51 1.46 1.43 1.42 1.20 1.17 1.12 1.12 1.10 1.08 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:z P:x P:y P:z P:y P:x P:z P:y P:z P:x P:x P:y P:z P:x P:x P:y P:x P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 44 34 36 28 37 62 69 30 64 30 21 42 43 72 55 42 64 44 72 42 53 81 39 57 44 43 33 32 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.003 2.00 1309 A 4.74 3.61 3.48 3.36 2.91 2.80 2.47 2.31 2.22 2.17 2.11 1.90 1.83 1.83 1.70 1.65 1.61 1.60 1.58 1.42 1.42 1.27 1.25 1.18 1.11 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:x P:x P:y P:z P:z P:y P:x P:y P:x P:y P:z P:z P:x P:z P:y P:y P:z P:z P:y P:y P:x P:x P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 41 39 40 36 39 42 41 71 26 33 59 67 31 25 60 34 42 36 29 65 39 56 78 69 37 63 65 O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.960 2.00 1310 A 5.58 5.58 4.06 3.78 3.17 3.03 2.97 2.68 2.52 2.35 2.21 2.09 1.90 1.82 1.75 1.65 1.62 1.58 1.51 1.49 1.48 1.28 1.27 1.25 1.25 1.19 1.19 1.18 1.15 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:x P:y P:z P:z P:z P:z P:y P:y P:x P:y P:y P:z P:y P:y P:x P:x P:x P:y P:y P:y P:x P:z P:y P:z P:x P:x P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 29 32 47 46 66 70 63 61 45 38 61 35 73 77 27 79 51 74 75 27 52 78 49 68 35 54 51 61 52 49 82 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.940 2.00 1311 A 5.59 5.49 4.27 4.08 3.88 3.85 3.15 2.74 2.46 2.14 2.12 2.02 1.99 1.89 1.83 1.48 1.48 1.46 1.46 1.45 1.28 1.26 1.22 1.07 1.06 1.05 1.04 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:x P:z P:y P:y P:x P:y P:x P:z P:x P:x P:y P:z P:x P:z P:x P:x P:x P:z P:x P:y P:y P:y P:y P:z P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 53 81 32 46 32 32 66 66 51 27 30 74 39 64 73 41 66 53 61 59 25 25 45 36 42 29 68 42 34 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.934 2.00 1312 A 8.65 7.25 6.21 4.00 3.46 3.09 2.89 2.79 2.62 2.60 2.58 1.82 1.77 1.74 1.72 1.66 1.63 1.57 1.42 1.37 1.33 1.32 1.25 1.25 1.10 1.10 1.09 1.05 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:z P:z P:x P:y P:y P:x P:x P:x P:z P:x P:y P:z P:x P:z P:y P:z P:x P:z P:y P:x P:y P:y P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 27 61 76 48 34 44 48 40 36 49 71 28 33 53 76 62 48 38 67 72 77 54 39 77 76 42 70 82 81 67 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.931 2.00 1313 A 6.12 4.19 4.11 3.12 3.05 2.88 2.84 2.75 2.66 2.52 2.30 2.23 2.22 2.11 2.08 1.95 1.95 1.83 1.81 1.74 1.68 1.53 1.48 1.48 1.47 1.41 1.35 1.33 1.32 1.18 1.09 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:x P:y P:z P:y P:z P:z P:x P:z P:x P:x P:x P:x P:z P:y P:x P:y P:x P:x P:z P:x P:x P:z P:y P:x P:x P:x P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 61 27 77 66 74 79 32 54 82 49 66 51 28 55 51 59 30 64 46 53 21 62 81 25 79 25 46 33 32 24 58 57 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.928 2.00 1314 A 9.76 6.27 6.15 4.07 4.04 3.65 2.52 2.38 2.31 2.28 2.27 1.92 1.62 1.60 1.37 1.33 1.18 1.09 1.03 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:x P:z P:x P:z P:x P:y P:z P:z P:y P:x P:y P:x P:z P:y P:y P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 29 78 47 52 27 65 60 29 29 52 60 82 53 74 54 61 80 49 58 75 23 O O O O O O O O O O O O O O O O O O O O O -8.914 2.00 1315 A 9.78 6.57 6.46 6.45 4.56 3.70 3.56 3.08 2.88 2.14 2.02 1.98 1.82 1.80 1.76 1.75 1.28 1.27 1.16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:y P:y P:y P:y P:x P:x P:z P:z P:x P:y P:x P:z P:y P:z P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 50 75 63 63 31 78 26 80 63 80 72 50 41 26 81 39 69 43 80 O O O O O O O O O O O O O O O O O O O -8.861 2.00 1316 A 4.15 3.74 3.56 3.37 3.36 3.10 2.45 2.44 2.37 2.36 2.10 1.95 1.95 1.94 1.92 1.81 1.74 1.72 1.64 1.41 1.19 1.14 1.11 1.10 1.09 1.09 1.08 1.04 1.04 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:x P:x P:z P:x P:y P:z P:z P:y P:y P:x P:x P:y P:x P:z P:z P:y P:z P:y P:y P:x P:y P:x P:x P:y P:z P:z P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 46 51 47 74 75 52 61 82 38 77 70 80 35 68 49 82 54 79 32 29 79 78 80 45 27 52 77 73 71 29 81 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.829 2.00 1317 A 5.25 5.12 4.96 4.11 3.58 3.50 3.23 3.04 2.87 2.76 2.62 2.41 2.23 2.04 1.91 1.78 1.78 1.78 1.77 1.76 1.75 1.69 1.68 1.46 1.42 1.36 1.23 1.21 1.17 1.07 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:y P:y P:x P:z P:x P:x P:y P:x P:z P:z P:y P:x P:y P:x P:x P:z P:x P:x P:y P:x P:z P:z P:x P:x P:y P:y P:y P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 81 51 79 53 64 74 30 46 59 66 66 25 66 32 78 59 62 28 74 50 32 48 25 32 76 53 47 26 74 76 81 82 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.821 2.00 1318 A 6.77 4.44 4.30 4.28 4.18 4.15 4.08 3.51 3.47 3.42 3.00 2.45 2.29 2.09 1.80 1.70 1.70 1.69 1.65 1.37 1.14 1.10 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:y P:z P:x P:x P:x P:y P:x P:x P:y P:x P:z P:x P:z P:z P:x P:x P:z P:x P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 61 76 54 49 77 27 33 67 82 48 28 62 53 67 82 48 25 62 81 76 54 76 46 O O O O O O O O O O O O O O O O O O O O O O O -8.811 2.00 1319 A 6.04 5.71 3.20 2.68 2.59 2.34 2.25 2.23 2.13 2.09 1.83 1.59 1.58 1.57 1.46 1.45 1.41 1.38 1.32 1.28 1.28 1.27 1.19 1.19 1.19 1.15 1.11 1.10 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:z P:x P:y P:z P:z P:z P:z P:x P:z P:x P:y P:y P:y P:x P:x P:y P:x P:z P:x P:z P:x P:z P:y P:y P:x P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 66 45 73 68 34 32 43 28 57 27 24 22 39 72 27 41 44 62 68 27 73 58 35 65 26 45 23 30 37 35 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.809 2.00 1320 A 5.65 4.59 3.66 3.31 3.31 3.16 2.93 2.79 2.40 2.01 1.92 1.89 1.61 1.55 1.45 1.43 1.39 1.38 1.34 1.31 1.27 1.23 1.12 1.11 1.11 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:z P:y P:z P:y P:x P:y P:y P:z P:y P:x P:z P:z P:y P:y P:z P:x P:z P:z P:z P:z P:x P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 29 50 31 70 78 52 80 47 26 77 66 75 67 61 63 79 64 71 29 35 56 65 30 61 59 60 O O O O O O O O O O O O O O O O O O O O O O O O O O -8.803 2.00 1321 A 8.90 5.37 2.22 2.19 1.91 1.88 1.84 1.83 1.78 1.64 1.64 1.48 1.48 1.45 1.44 1.41 1.36 1.35 1.30 1.26 1.23 1.23 1.23 1.22 1.22 1.19 1.19 1.11 1.10 1.06 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:x P:y P:z P:y P:y P:y P:y P:z P:y P:z P:y P:x P:z P:y P:y P:y P:z P:z P:z P:z P:z P:x P:z P:z P:y P:x P:z P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 63 38 70 75 25 65 55 33 27 32 27 78 68 40 36 38 68 22 48 42 30 50 55 21 28 49 52 80 80 29 53 60 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.770 2.00 1322 A 6.09 3.60 3.28 3.06 2.99 2.92 2.80 2.77 2.52 2.17 2.14 1.78 1.62 1.56 1.39 1.38 1.34 1.24 1.19 1.19 1.18 1.18 1.17 1.16 1.16 1.16 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:y P:x P:z P:x P:x P:x P:z P:y P:x P:z P:y P:y P:x P:y P:x P:y P:y P:y P:y P:z P:y P:x P:x P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 53 40 71 70 69 38 37 25 24 30 24 81 51 48 53 28 40 68 78 30 22 46 25 80 71 40 55 48 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.766 2.00 1323 A 3.92 3.90 3.47 3.15 2.97 2.67 2.64 2.60 2.29 2.24 2.18 2.12 2.10 1.95 1.79 1.78 1.63 1.62 1.51 1.49 1.39 1.34 1.33 1.30 1.20 1.07 1.06 1.05 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:y P:z P:y P:y P:x P:y P:x P:z P:x P:x P:y P:x P:x P:z P:x P:z P:y P:x P:z P:x P:x P:z P:y P:y P:x P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 73 50 78 45 72 43 76 24 77 47 76 69 37 62 72 43 57 67 82 58 26 65 75 39 58 71 53 45 48 68 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.760 2.00 1324 A 4.97 4.96 3.82 3.40 2.85 2.41 2.34 2.20 2.16 2.13 2.05 2.00 1.96 1.88 1.69 1.68 1.66 1.65 1.61 1.61 1.60 1.54 1.49 1.48 1.42 1.39 1.34 1.33 1.30 1.20 1.18 1.13 1.12 1.10 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:y P:x P:x P:z P:z P:z P:z P:y P:x P:x P:z P:x P:y P:x P:y P:y P:z P:y P:z P:y P:z P:x P:x P:z P:z P:y P:z P:x P:x P:y P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 64 81 58 63 60 59 30 52 60 74 81 62 75 29 78 79 53 58 59 54 48 28 80 76 27 28 78 25 62 81 61 69 26 71 29 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.749 2.00 1325 A 5.93 4.64 4.40 4.14 3.77 2.69 2.56 2.50 2.28 2.26 1.84 1.80 1.78 1.67 1.67 1.57 1.54 1.46 1.43 1.32 1.32 1.28 1.27 1.26 1.25 1.23 1.23 1.18 1.11 1.10 1.06 1.02 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:x P:x P:z P:x P:y P:z P:x P:z P:z P:x P:y P:z P:y P:y P:x P:y P:y P:y P:y P:x P:z P:x P:z P:z P:y P:x P:z P:z P:z P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 31 65 50 33 78 48 67 76 67 58 47 66 24 48 77 75 26 61 33 24 49 32 59 50 27 49 24 51 28 60 75 80 25 79 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.708 2.00 1326 A 3.86 3.46 3.08 2.68 2.31 2.25 2.16 2.09 2.04 1.98 1.89 1.82 1.78 1.78 1.64 1.62 1.33 1.29 1.24 1.24 1.23 1.23 1.22 1.22 1.19 1.17 1.16 1.07 1.06 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:x P:y P:z P:x P:x P:y P:y P:x P:y P:y P:x P:y P:z P:x P:z P:x P:y P:z P:y P:z P:x P:z P:z P:x P:z P:x P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 80 52 54 44 82 63 30 42 25 29 64 41 70 34 62 38 27 40 46 75 59 71 28 60 47 41 68 75 74 36 35 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.705 2.00 1327 A 3.94 2.98 2.62 2.46 2.31 2.29 2.16 2.07 1.96 1.82 1.81 1.72 1.72 1.68 1.60 1.58 1.53 1.46 1.38 1.37 1.37 1.28 1.28 1.25 1.19 1.16 1.14 1.12 1.11 1.11 1.08 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:y P:z P:x P:x P:z P:y P:y P:z P:x P:x P:z P:y P:x P:z P:y P:z P:x P:x P:z P:y P:x P:y P:z P:x P:y P:z P:x P:x P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 79 39 51 49 77 31 41 74 66 36 72 65 58 32 33 75 73 42 67 24 47 46 43 50 74 65 78 45 42 44 59 60 26 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.653 2.00 1328 A 3.84 3.58 3.56 3.12 3.11 3.08 3.01 2.81 2.73 2.72 2.65 2.56 2.53 2.31 2.20 1.94 1.94 1.92 1.81 1.75 1.74 1.69 1.68 1.68 1.62 1.53 1.47 1.40 1.39 1.39 1.35 1.33 1.27 1.26 1.19 1.16 1.08 1.08 1.07 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:z P:x P:x P:x P:x P:x P:y P:z P:y P:x P:x P:z P:x P:y P:y P:y P:x P:x P:z P:z P:x P:z P:x P:z P:z P:x P:y P:x P:y P:z P:x P:y P:y P:y P:z P:y P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 64 23 31 30 21 33 55 28 59 26 65 56 57 50 22 25 48 62 22 81 78 28 67 60 74 26 25 60 67 46 53 54 56 62 23 76 57 79 33 48 59 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.615 2.00 1329 A 4.39 3.69 3.44 2.77 2.61 2.16 2.15 2.13 2.13 2.10 2.07 1.96 1.94 1.94 1.85 1.84 1.74 1.70 1.70 1.62 1.57 1.53 1.46 1.44 1.40 1.35 1.25 1.18 1.13 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:z P:x P:x P:z P:y P:y P:y P:z P:y P:x P:y P:y P:x P:z P:z P:y P:x P:y P:x P:z P:z P:x P:z P:x P:x P:z P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 28 62 31 65 55 57 50 48 65 56 67 78 53 64 59 81 76 25 75 23 54 21 30 47 59 56 25 78 22 82 60 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.614 2.00 1330 A 4.52 3.73 2.91 2.81 2.40 2.23 2.18 2.15 2.05 1.85 1.76 1.71 1.71 1.66 1.63 1.55 1.53 1.52 1.51 1.45 1.43 1.43 1.40 1.34 1.34 1.31 1.31 1.28 1.26 1.22 1.14 1.11 1.11 1.10 1.08 1.07 1.07 1.06 1.05 1.03 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:y P:z P:z P:x P:y P:z P:x P:x P:z P:x P:y P:z P:z P:y P:z P:z P:z P:z P:z P:z P:x P:y P:z P:y P:y P:y P:z P:y P:x P:y P:x P:y P:z P:z P:z P:z P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 67 33 26 53 60 81 71 30 40 43 50 64 48 76 62 37 50 76 26 61 28 66 69 59 78 25 60 77 46 72 29 69 48 30 55 78 40 27 65 64 63 72 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.586 2.00 1331 A 4.93 4.49 3.67 3.48 2.96 2.75 2.72 2.57 2.56 2.30 2.20 2.01 1.89 1.89 1.81 1.80 1.79 1.76 1.64 1.63 1.59 1.53 1.49 1.38 1.36 1.31 1.03 1.03 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:y P:z P:y P:y P:x P:x P:z P:y P:z P:y P:z P:z P:y P:y P:y P:z P:z P:y P:y P:z P:x P:y P:z P:z P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 41 34 82 80 54 47 44 39 42 36 74 77 52 52 39 49 80 41 46 54 44 34 78 50 28 75 81 51 31 75 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.580 2.00 1332 A 7.92 4.74 4.45 4.20 4.16 3.95 3.37 3.12 2.97 2.88 2.83 2.56 1.95 1.82 1.65 1.60 1.55 1.51 1.16 1.07 1.04 1.02 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:y P:z P:x P:z P:z P:y P:z P:y P:z P:y P:x P:y P:x P:x P:z P:x P:z P:z P:z P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 44 74 42 46 44 34 82 32 79 46 54 51 34 74 66 31 26 54 60 52 81 26 51 74 O O O O O O O O O O O O O O O O O O O O O O O O -8.575 2.00 1333 A 8.63 7.88 4.65 4.18 3.27 3.15 3.03 2.92 2.86 2.05 1.82 1.82 1.75 1.67 1.57 1.56 1.53 1.50 1.44 1.26 1.17 1.14 1.11 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:z P:z P:y P:y P:y P:y P:x P:z P:y P:y P:y P:x P:z P:z P:x P:z P:y P:z P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 42 41 80 79 51 82 79 34 52 54 34 49 22 51 33 21 42 63 62 67 29 34 36 59 O O O O O O O O O O O O O O O O O O O O O O O O -8.567 2.00 1334 A 5.05 5.05 4.99 4.80 3.75 3.44 2.88 2.44 2.14 2.08 2.07 2.02 2.00 1.91 1.84 1.81 1.72 1.64 1.61 1.50 1.48 1.47 1.39 1.38 1.32 1.30 1.23 1.20 1.19 1.17 1.08 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:z P:z P:z P:x P:y P:y P:y P:z P:y P:y P:z P:y P:y P:y P:z P:x P:z P:x P:x P:z P:z P:y P:y P:z P:y P:y P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 38 25 70 33 67 29 63 30 71 29 40 59 63 67 26 73 28 62 45 59 62 25 64 71 35 60 43 40 72 65 68 39 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.564 2.00 1335 A 4.41 4.26 3.79 3.21 3.18 3.03 3.02 2.98 2.95 2.66 2.65 2.64 2.36 2.35 2.21 2.18 2.15 2.09 2.08 2.03 1.94 1.44 1.44 1.41 1.38 1.31 1.29 1.28 1.20 1.13 1.13 1.11 1.10 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:z P:x P:x P:x P:z P:x P:z P:z P:x P:y P:y P:z P:x P:y P:y P:z P:x P:z P:y P:y P:z P:y P:y P:z P:x P:z P:y P:x P:x P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 31 65 37 45 60 64 69 28 26 61 68 30 61 62 27 72 66 73 32 43 66 64 35 65 68 60 35 68 26 32 62 73 35 78 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.556 2.00 1336 A 8.83 7.63 6.46 5.61 4.53 4.22 3.25 3.05 2.66 2.35 2.16 1.54 1.54 1.44 1.40 1.39 1.38 1.21 1.17 1.17 1.14 1.10 1.10 1.09 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:z P:y P:z P:z P:y P:z P:z P:y P:x P:z P:x P:x P:y P:y P:x P:x P:y P:x P:z P:z P:x P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 36 39 49 47 77 39 75 75 77 36 47 30 59 33 42 56 36 64 23 44 41 44 22 75 57 49 O O O O O O O O O O O O O O O O O O O O O O O O O O -8.502 2.00 1337 A 4.23 4.04 3.89 3.86 3.42 3.22 3.09 3.05 2.81 2.55 2.32 2.16 2.09 2.04 1.93 1.90 1.83 1.77 1.70 1.65 1.57 1.53 1.49 1.47 1.46 1.45 1.40 1.31 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:y P:x P:x P:y P:y P:y P:x P:z P:y P:y P:x P:z P:y P:y P:y P:x P:z P:y P:z P:z P:z P:y P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 31 65 64 30 44 33 34 39 41 42 25 36 28 67 59 60 41 62 60 36 26 42 39 59 26 67 28 62 28 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.495 2.00 1338 A 7.01 6.53 5.48 4.85 3.34 2.71 2.45 2.37 2.25 2.09 2.06 1.91 1.86 1.86 1.84 1.84 1.82 1.79 1.67 1.58 1.53 1.44 1.42 1.41 1.24 1.19 1.16 1.08 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x P:x P:x P:y P:y P:z P:z P:z P:z P:y P:y P:y P:y P:z P:x P:y P:z P:y P:x P:z P:z P:z P:z P:x P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 22 22 41 42 24 34 44 79 82 74 30 21 46 51 26 25 34 54 52 29 21 63 80 44 51 39 79 27 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.490 2.00 1339 A 11.40 10.83 6.93 5.13 4.84 4.13 4.04 3.65 3.18 2.84 2.37 1.86 1.75 1.55 1.52 1.23 1.11 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x P:z P:y P:y P:z P:x P:x P:y P:y P:y P:y P:x P:z P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 56 55 55 58 22 22 56 21 24 56 64 58 59 71 68 74 70 69 O O O O O O O O O O O O O O O O O O -8.482 2.00 1340 A 20.49 6.20 4.77 4.20 3.53 3.23 3.19 2.80 2.49 2.32 2.22 2.15 1.76 1.64 1.48 1.45 1.37 1.36 1.36 1.26 1.18 1.13 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:y P:z P:y P:z P:y P:z P:z P:x P:z P:z P:y P:z P:z P:z P:x P:z P:z P:x P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 57 23 55 57 21 56 23 58 65 58 58 72 56 24 22 55 67 36 24 60 67 73 56 O O O O O O O O O O O O O O O O O O O O O O O -8.481 2.00 1341 A 9.39 6.28 5.51 4.95 4.05 3.73 3.33 2.91 2.87 2.81 2.52 2.49 2.16 1.82 1.53 1.39 1.37 1.36 1.32 1.28 1.22 1.21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:z P:z P:z P:y P:x P:x P:y P:z P:y P:y P:z P:y P:z P:z P:y P:z P:z P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 23 36 21 23 49 47 31 42 33 39 39 77 75 32 24 22 24 49 77 36 34 75 O O O O O O O O O O O O O O O O O O O O O O -8.373 2.00 1342 A 10.62 9.43 5.69 4.35 4.34 4.33 3.86 3.81 3.78 3.31 2.83 2.62 2.52 2.49 2.48 2.44 2.02 1.98 1.87 1.74 1.47 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:x P:x P:y P:x P:z P:x P:x P:z P:y P:z P:y P:z P:y P:x P:z P:y P:z P:y P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 40 71 37 30 62 60 64 26 69 28 28 69 70 38 37 25 71 69 62 59 26 35 59 O O O O O O O O O O O O O O O O O O O O O O O -8.372 2.00 1343 A 11.44 9.57 5.15 4.42 4.01 3.63 3.49 3.37 3.33 3.00 2.66 2.55 2.49 2.49 2.40 1.79 1.76 1.76 1.69 1.63 1.57 1.40 1.25 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:x P:y P:x P:x P:x P:y P:z P:x P:z P:y P:z P:x P:z P:y P:x P:y P:z P:x P:x P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 43 72 31 65 33 72 37 67 25 45 33 59 73 67 69 71 65 43 40 69 30 64 67 59 O O O O O O O O O O O O O O O O O O O O O O O O -8.270 2.00 1344 A 5.99 5.75 3.67 3.36 3.00 2.91 2.84 2.66 2.49 2.39 2.34 2.17 2.16 2.13 2.09 2.04 1.96 1.94 1.89 1.82 1.73 1.62 1.57 1.49 1.41 1.39 1.34 1.27 1.25 1.23 1.21 1.14 1.12 1.06 1.03 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:x P:y P:y P:z P:z P:x P:z P:z P:z P:y P:z P:z P:z P:z P:z P:y P:z P:y P:z P:z P:y P:y P:y P:z P:y P:z P:z P:x P:y P:y P:y P:y P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 44 39 36 41 34 42 32 70 42 63 34 45 38 36 61 68 27 35 66 66 29 29 38 73 68 61 41 41 42 73 30 27 35 32 25 40 71 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.196 2.00 1345 A 3.63 3.52 3.48 3.29 3.19 3.17 3.16 2.74 2.69 2.68 2.67 2.46 2.44 2.44 2.43 2.33 2.31 2.07 2.06 1.96 1.95 1.90 1.83 1.75 1.68 1.66 1.64 1.58 1.57 1.52 1.33 1.26 1.25 1.24 1.20 1.16 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z P:z P:z P:z P:y P:z P:z P:z P:y P:y P:y P:y P:x P:z P:x P:y P:x P:z P:z P:y P:y P:y P:y P:z P:z P:y P:z P:y P:z P:z P:z P:x P:z P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 36 25 37 68 35 45 43 60 27 59 61 72 73 42 68 69 26 31 34 65 36 69 33 61 69 35 34 37 27 32 59 42 73 67 67 66 26 44 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.195 2.00 1346 A 6.23 5.65 5.04 4.73 4.09 4.08 4.00 3.32 3.04 2.95 2.83 2.54 2.54 2.43 2.26 2.22 2.09 2.07 1.94 1.86 1.77 1.62 1.55 1.38 1.26 1.26 1.14 1.13 1.13 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:z P:y P:x P:x P:x P:z P:z P:z P:z P:x P:y P:x P:x P:z P:y P:x P:z P:y P:x P:y P:y P:y P:z P:z P:y P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 39 40 71 70 38 30 44 64 63 43 45 29 41 72 62 31 38 29 28 28 73 65 63 62 33 32 73 41 41 66 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -4.119 0.00 1347 A 4.62 4.18 3.87 3.56 3.55 3.42 3.19 2.62 2.44 2.39 2.34 2.24 2.19 2.16 1.82 1.75 1.70 1.69 1.65 1.62 1.50 1.50 1.48 1.47 1.39 1.37 1.37 1.34 1.31 1.21 1.14 1.07 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 1 3 1 3 3 1 1 3 3 3 1 3 3 1 D:xz D:z2 D:z2 D:xz D:z2 D:xy D:z2 D:z2 D:xy D:z2 D:xz D:x2-y2 D:yz D:xz D:x2-y2 D:xz P:x D:xy P:x D:z2 P:x D:yz D:xz P:x P:y D:xy D:x2-y2 D:yz P:y D:z2 D:xy P:y -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 4 9 17 12 11 3 15 20 13 6 3 8 6 18 15 13 31 9 30 18 65 20 8 64 33 4 18 8 25 8 17 62 W W W W W W W W W W W W W W W W O W O W O W W O O W W W O W W O -3.862 0.00 1348 A 5.49 5.28 4.72 4.32 4.03 3.84 3.77 2.26 2.19 2.15 2.15 2.09 1.83 1.81 1.75 1.57 1.54 1.47 1.41 1.40 1.35 1.27 1.27 1.25 1.24 1.24 1.19 1.18 1.10 1.06 1.02 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 1 1 1 3 3 3 3 3 3 3 3 1 3 3 3 3 D:z2 D:xz D:xy D:z2 D:xz D:z2 D:xz D:xy D:yz D:xz D:xy D:z2 P:z D:yz D:xy P:z P:z P:z D:z2 D:xy D:xz D:yz D:xz D:x2-y2 D:x2-y2 D:xy P:y D:xy D:xy D:x2-y2 D:xz -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 11 12 3 20 4 9 3 10 5 18 13 19 66 20 9 61 27 32 18 11 13 14 20 18 11 20 32 12 4 12 14 W W W W W W W W W W W W O W W O O O W W W W W W W W O W W W W -3.851 0.00 1349 A 5.63 5.34 4.14 3.47 3.39 3.34 3.07 2.98 2.72 2.27 2.25 2.18 1.98 1.90 1.89 1.87 1.81 1.75 1.60 1.57 1.49 1.31 1.24 1.23 1.10 1.03 3 3 3 3 3 3 3 3 3 1 3 3 3 3 3 3 1 3 1 3 3 3 3 3 1 3 D:z2 D:z2 D:z2 D:xz D:x2-y2 D:yz D:x2-y2 D:x2-y2 D:z2 P:z D:xz D:z2 D:z2 D:xz D:xy D:yz P:z D:xz P:y D:xy D:x2-y2 D:z2 D:xy D:xz P:y D:x2-y2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 17 15 6 4 8 6 15 16 9 29 8 7 8 7 13 8 63 13 63 17 6 18 4 15 29 17 W W W W W W W W W O W W W W W W O W O W W W W W O W -3.305 0.00 1350 A 11.67 7.87 4.83 4.47 3.04 2.96 2.76 2.61 2.04 2.01 1.83 1.82 1.82 1.51 1.39 1.34 1.23 1.17 1.16 1.12 1.03 1.01 1.00 3 3 3 3 3 3 3 3 3 1 3 1 3 3 3 3 1 1 3 3 1 1 3 D:xy D:z2 D:xz D:yz D:x2-y2 D:yz D:xy D:xz D:z2 P:z D:x2-y2 P:y D:xy D:xz D:x2-y2 D:xy P:x P:x D:yz D:z2 P:x P:z D:z2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 10 19 19 5 10 14 19 12 20 43 14 72 3 14 16 5 37 44 10 17 72 66 11 W W W W W W W W W O W O W W W W O O W W O O W -3.294 0.00 1351 A 9.92 6.64 6.37 5.78 4.08 3.22 2.90 2.70 2.32 2.15 1.96 1.88 1.77 1.57 1.55 1.51 1.44 1.33 1.15 1.12 1.10 1.10 3 3 3 3 3 3 3 3 1 3 3 3 1 3 3 3 1 1 1 3 3 3 D:x2-y2 D:xz D:yz D:z2 D:yz D:x2-y2 D:xy D:xz P:y D:xz D:z2 D:xy P:z D:x2-y2 D:xy D:x2-y2 P:x P:x P:x D:z2 D:xz D:x2-y2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 16 7 5 7 14 14 16 4 40 14 6 13 71 15 5 7 37 39 69 15 16 5 W W W W W W W W O W W W O W W W O O O W W W -2.914 0.00 1352 A 6.13 4.78 3.92 3.71 3.60 3.10 2.81 2.35 2.10 2.06 1.88 1.82 1.77 1.63 1.61 1.57 1.57 1.46 1.42 1.35 1.30 1.28 1.27 1.22 1.22 1.20 1.19 1.18 1.18 1.17 1.12 1.12 1.11 1.10 1.08 1.07 1.01 3 3 3 3 3 3 3 3 3 1 3 3 3 1 3 3 1 1 3 3 3 1 3 1 1 1 1 3 1 3 1 3 3 3 3 3 1 D:xy D:yz D:yz D:z2 D:xz D:z2 D:xz D:z2 D:x2-y2 P:z D:z2 D:xy D:xz P:z D:z2 D:xz P:y P:x D:xy D:xy D:x2-y2 P:x D:x2-y2 P:z P:y P:y P:z D:xz P:z D:x2-y2 P:x D:xy D:x2-y2 D:xz D:xy D:yz P:x -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 10 5 14 19 4 9 19 15 14 45 6 13 18 35 17 14 73 30 19 9 8 37 10 43 68 72 68 13 28 15 64 5 5 8 4 6 69 W W W W W W W W W O W W W O W W O O W W W O W O O O O W O W O W W W W W O -2.906 0.00 1353 A 7.05 4.63 4.19 3.45 3.23 2.89 2.74 2.50 2.09 2.08 2.04 2.01 1.97 1.59 1.53 1.50 1.49 1.37 1.33 1.33 1.31 1.26 1.22 1.21 1.16 1.11 1.07 3 3 3 3 3 3 3 1 3 3 1 3 1 1 3 3 1 1 3 3 1 3 3 1 3 3 1 D:x2-y2 D:xz D:z2 D:z2 D:xz D:xy D:z2 P:z D:xz D:yz P:y D:xy P:y P:z D:yz D:z2 P:y P:y D:z2 D:xy P:z D:yz D:x2-y2 P:z D:x2-y2 D:z2 P:z -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 1.33 16 7 7 11 12 3 20 70 3 5 40 16 38 71 20 19 25 33 17 10 38 14 7 59 14 15 67 W W W W W W W O W W O W O O W W O O W W O W W O W W O -2.603 0.00 1354 A 5.24 5.05 4.66 4.45 4.27 3.49 3.39 2.91 2.74 2.48 2.04 1.94 1.83 1.75 1.70 1.68 1.67 1.66 1.28 1.28 1.13 1.12 1.02 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 3 1 3 1 1 D:xy D:xz D:xz D:x2-y2 D:xy D:z2 D:x2-y2 D:z2 D:x2-y2 D:xy D:x2-y2 D:xz D:z2 D:xz D:z2 D:xy P:x P:x D:yz P:x D:yz P:x P:y -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 3 4 12 8 13 9 18 17 11 6 15 15 6 11 20 20 39 44 6 46 9 47 51 W W W W W W W W W W W W W W W W O O W O W O O -2.569 0.00 1355 A 12.76 10.28 6.35 5.96 4.98 4.50 4.24 3.43 3.00 2.73 2.26 1.67 1.55 1.51 1.50 1.44 1.37 1.11 1.10 1.07 3 3 3 1 1 3 3 3 1 1 1 3 3 3 3 3 3 1 3 3 D:z2 D:z2 D:yz P:z P:y D:x2-y2 D:yz D:yz P:y P:z P:z D:z2 D:yz D:yz D:xy D:z2 D:x2-y2 P:y D:xy D:xz -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 3 12 10 74 46 3 19 12 53 46 81 13 7 16 12 4 12 74 3 19 W W W O O W W W O O O W W W W W W O W W -2.552 0.00 1356 A 6.93 5.10 4.29 3.58 3.16 2.84 2.78 2.73 2.70 2.24 2.13 2.08 2.06 1.88 1.83 1.59 1.56 1.54 1.50 1.48 1.47 1.42 1.40 1.39 1.38 1.36 1.34 1.28 1.26 1.20 1.10 1.06 1.05 1.04 3 3 3 1 3 3 3 1 3 3 1 3 1 3 1 3 1 1 3 3 3 3 3 1 3 1 1 3 3 3 3 3 3 1 D:xz D:xy D:xz P:z D:xy D:z2 D:xy P:y D:z2 D:xz P:z D:x2-y2 P:y D:x2-y2 P:z D:xy P:x P:z D:z2 D:xy D:xz D:xz D:xz P:y D:yz P:z P:x D:z2 D:xy D:xy D:yz D:xz D:z2 P:y -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 20 11 11 82 5 14 7 54 18 9 54 20 48 9 52 18 50 76 16 14 17 16 18 80 20 80 78 11 20 8 9 14 8 82 W W W O W W W O W W O W O W O W O O W W W W W O W O O W W W W W W O -2.547 0.00 1357 A 6.42 4.62 3.78 3.65 3.63 3.02 2.80 2.68 2.64 2.51 2.37 2.25 2.19 1.98 1.92 1.86 1.76 1.73 1.66 1.63 1.55 1.53 1.50 1.34 1.17 1.16 1.12 1.12 1.11 1.09 3 3 3 3 3 1 3 3 1 3 1 3 3 3 3 3 1 1 1 1 3 3 3 3 1 1 3 3 3 1 D:z2 D:xz D:xz D:xy D:x2-y2 P:z D:xz D:x2-y2 P:z D:z2 P:x D:xy D:xy D:z2 D:z2 D:xz P:z P:y P:x P:y D:xz D:x2-y2 D:x2-y2 D:z2 P:z P:x D:x2-y2 D:xz D:xy P:y -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 8 17 6 8 19 79 10 14 51 17 53 15 17 10 5 8 49 51 81 79 15 17 5 18 48 76 9 20 6 77 W W W W W O W W O W O W W W W W O O O O W W W W O O W W W O -2.520 0.00 1358 A 5.81 5.76 4.81 3.42 3.28 3.21 2.81 2.76 2.59 2.47 2.38 2.33 2.24 2.18 1.95 1.66 1.64 1.48 1.42 1.41 1.40 1.39 1.37 1.31 1.27 1.16 1.16 1.07 3 3 3 1 3 3 3 3 3 1 3 3 3 1 3 3 3 1 3 1 1 1 3 3 1 1 3 1 D:z2 D:z2 D:xz P:z D:xy D:x2-y2 D:x2-y2 D:z2 D:yz P:y D:yz D:xz D:yz P:z D:xz D:xz D:xy P:y D:x2-y2 P:z P:z P:z D:xz D:xy P:y P:y D:xz P:z -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 4 13 6 47 15 13 9 18 7 75 4 9 16 49 20 15 18 77 4 80 75 52 18 11 78 80 11 82 W W W O W W W W W O W W W O W W W O W O O O W W O O W O -2.488 0.00 1359 A 4.67 3.89 3.69 2.98 2.93 2.63 2.55 2.46 2.43 2.39 2.36 2.04 1.88 1.79 1.77 1.74 1.73 1.66 1.66 1.59 1.59 1.59 1.58 1.58 1.39 1.28 1.24 1.16 1.14 1.12 1.11 1.07 1.06 1.00 3 3 3 3 1 3 3 1 3 3 3 3 3 1 3 3 3 1 3 3 1 1 3 3 3 3 3 3 1 3 3 1 3 3 D:xy D:xz D:x2-y2 D:xy P:x D:x2-y2 D:xy P:x D:yz D:x2-y2 D:x2-y2 D:x2-y2 D:yz P:x D:xy D:xz D:xz P:x D:xy D:x2-y2 P:y P:y D:z2 D:xy D:xy D:x2-y2 D:xz D:xz P:x D:z2 D:x2-y2 P:y D:x2-y2 D:xy -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 4 3 9 6 46 18 13 47 8 8 20 17 9 74 11 15 12 75 15 11 51 49 8 12 3 3 13 6 52 11 12 54 6 20 W W W W O W W O W W W W W O W W W O W W O O W W W W W W O W W O W W -2.442 0.00 1360 A 5.23 4.27 3.74 3.62 3.53 3.27 3.24 2.66 2.63 2.39 2.13 2.05 2.03 2.02 1.98 1.78 1.69 1.62 1.51 1.41 1.37 1.20 1.12 1.01 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 3 3 1 3 1 1 3 3 1 D:xz D:x2-y2 D:xy D:x2-y2 D:xy D:x2-y2 D:xz D:xy D:z2 D:z2 D:xz D:z2 D:z2 P:x P:x D:xy D:yz P:y D:yz P:x P:x D:xy D:x2-y2 P:y -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 13 17 15 20 12 12 3 4 15 18 20 11 8 74 75 11 18 77 8 39 44 9 9 82 W W W W W W W W W W W W W O O W W O W O O W W O -2.431 0.00 1361 A 6.54 5.30 4.90 3.44 3.12 3.05 2.84 2.66 2.43 2.38 2.25 2.18 2.14 2.10 2.00 1.90 1.64 1.54 1.44 1.33 1.32 1.31 1.22 1.21 1.19 1.18 1.17 1.08 1.05 3 3 3 3 1 3 3 3 3 1 3 3 3 3 3 1 3 3 1 3 1 1 1 1 1 1 3 3 3 D:z2 D:z2 D:xz D:z2 P:z D:z2 D:xy D:x2-y2 D:xz P:y D:yz D:xz D:x2-y2 D:xz D:xy P:z D:z2 D:x2-y2 P:z D:xy P:y P:y P:z P:y P:z P:z D:x2-y2 D:xy D:xz -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 13 4 20 3 47 12 11 9 18 75 4 9 13 11 18 82 18 4 74 7 54 46 52 80 75 80 3 12 16 W W W W O W W W W O W W W W W O W W O W O O O O O O W W W -2.420 0.00 1362 A 9.32 5.63 4.02 3.57 3.00 2.69 2.53 2.46 2.25 2.08 1.84 1.77 1.72 1.69 1.63 1.62 1.42 1.33 1.31 1.11 1.10 1.02 3 3 1 3 3 3 3 1 3 3 3 3 3 3 1 1 1 3 3 1 3 1 D:xz D:xy P:z D:z2 D:xz D:xz D:z2 P:y D:xy D:z2 D:xy D:z2 D:xz D:xy P:z P:z P:z D:x2-y2 D:xy P:y D:z2 P:y -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 6 15 49 8 15 17 18 77 8 15 6 17 8 17 77 79 51 17 5 79 9 51 W W O W W W W O W W W W W W O O O W W O W O -2.274 0.00 1363 A 3.16 2.89 2.42 2.20 2.15 2.12 2.10 2.03 2.02 1.99 1.92 1.78 1.66 1.58 1.57 1.51 1.51 1.44 1.41 1.40 1.37 1.35 1.23 1.20 1.12 1.09 1.08 1.03 1.01 1.01 1.00 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 3 3 3 1 3 3 3 1 1 1 1 1 1 1 D:xz D:z2 D:xz D:yz D:z2 D:z2 D:x2-y2 D:xy D:z2 D:xy D:x2-y2 D:z2 D:z2 D:z2 P:z D:xy D:z2 D:z2 D:xz D:x2-y2 P:z D:xz D:xz D:yz P:z P:y P:z P:y P:z P:z P:z -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 3 15 12 14 9 11 8 10 18 4 16 7 17 20 70 13 6 19 7 17 45 4 13 5 68 40 35 38 38 43 32 W W W W W W W W W W W W W W O W W W W W O W W W O O O O O O O -2.272 0.00 1364 A 4.69 4.37 3.79 3.40 2.51 2.49 2.40 2.02 2.01 2.01 1.86 1.82 1.69 1.60 1.50 1.50 1.43 1.37 1.33 1.28 1.20 1.19 1.17 1.14 1.10 1.09 1.05 1.01 3 3 3 3 3 3 3 1 1 1 3 3 3 3 3 1 3 1 3 1 1 3 3 3 3 3 3 1 D:x2-y2 D:yz D:z2 D:xz D:x2-y2 D:yz D:x2-y2 P:z P:z P:x D:xz D:xy D:z2 D:x2-y2 D:xz P:x D:yz P:y D:xz P:x P:y D:xy D:z2 D:xy D:xz D:x2-y2 D:yz P:x -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 14 19 5 10 19 10 9 81 48 53 17 7 10 5 13 76 14 76 6 81 53 4 8 15 16 18 5 48 W W W W W W W O O O W W W W W O W O W O O W W W W W W O -2.266 0.00 1365 A 6.44 5.24 4.96 2.91 2.88 2.50 2.41 2.16 2.08 1.91 1.85 1.60 1.55 1.46 1.38 1.35 1.31 1.29 1.29 1.23 1.14 1.08 1.01 3 3 3 3 1 1 3 3 3 3 1 3 1 1 3 3 3 3 3 1 3 3 3 D:yz D:yz D:yz D:z2 P:y P:z D:x2-y2 D:yz D:yz D:xz P:y D:xz P:y P:z D:xy D:xy D:xy D:yz D:xy P:z D:x2-y2 D:x2-y2 D:z2 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 16 7 10 14 78 50 19 5 19 20 53 19 48 81 11 5 6 12 12 76 3 5 13 W W W W O O W W W W O W O O W W W W W O W W W -2.221 0.00 1366 A 5.89 4.63 3.63 3.54 3.39 2.89 2.67 2.49 2.48 2.20 1.85 1.75 1.61 1.60 1.54 1.50 1.42 1.42 1.40 1.39 1.38 1.27 1.22 1.19 1.16 3 3 3 3 3 1 1 3 3 1 3 3 1 1 1 1 3 3 3 3 3 3 3 3 3 D:xy D:x2-y2 D:xz D:xy D:z2 P:x P:x D:xz D:z2 P:y D:yz D:xy P:x P:y P:z P:x D:x2-y2 D:xz D:z2 D:z2 D:xz D:z2 D:z2 D:x2-y2 D:x2-y2 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 7 19 16 5 14 50 78 10 16 48 10 14 81 76 76 53 7 5 11 5 14 10 3 16 14 W W W W W O O W W O W W O O O O W W W W W W W W W -2.178 0.00 1367 A 3.87 3.42 3.03 2.99 2.97 2.80 2.58 2.57 2.08 1.87 1.86 1.77 1.67 1.55 1.53 1.53 1.50 1.46 1.27 1.24 1.22 1.20 1.07 1.07 1.07 1.01 1.00 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 1 3 3 3 3 3 1 3 3 D:xz D:xz D:x2-y2 D:x2-y2 D:xy D:z2 D:z2 D:xz D:z2 D:z2 D:x2-y2 D:x2-y2 D:z2 D:xy D:x2-y2 D:yz P:z D:xy P:z D:z2 D:xy D:z2 D:xz D:yz P:z D:x2-y2 D:x2-y2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 4 3 14 20 10 11 15 19 9 17 8 18 8 19 12 9 45 12 52 6 13 19 15 8 32 6 15 W W W W W W W W W W W W W W W W O W O W W W W W O W W -2.172 0.00 1368 A 6.40 5.82 3.55 3.27 2.70 2.49 2.32 2.18 2.14 2.10 1.98 1.61 1.45 1.42 1.40 1.30 1.30 1.24 1.23 1.21 1.19 1.17 1.14 1.10 1.10 1.06 1.04 1.03 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 3 3 1 1 1 3 3 1 1 1 3 D:xy D:z2 D:xy D:xy D:xy D:x2-y2 D:xz D:xy D:xy D:xy D:z2 D:x2-y2 D:xy D:xy D:x2-y2 P:y P:x D:xz D:yz P:x P:x P:z D:xz D:yz P:y P:y P:z D:x2-y2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 0.80 3 9 4 13 10 14 13 20 16 6 20 16 8 9 8 51 30 15 20 65 47 26 17 13 38 49 63 18 W W W W W W W W W W W W W W W O O W W O O O W W O O O W -2.158 0.00 1369 A 8.23 6.43 5.26 4.10 2.88 2.22 2.20 1.99 1.95 1.84 1.71 1.60 1.49 1.34 1.31 1.27 1.27 1.22 1.14 1.12 1.11 1.05 1.05 1.05 1.04 1.03 1.01 3 3 3 3 3 3 3 3 1 3 3 3 1 1 3 3 3 3 3 3 3 1 3 3 1 3 1 D:xz D:xz D:x2-y2 D:xy D:x2-y2 D:z2 D:xz D:z2 P:x D:x2-y2 D:z2 D:xz P:x P:x D:xy D:z2 D:xy D:xz D:x2-y2 D:x2-y2 D:yz P:x D:xz D:yz P:y D:xy P:z -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 4 12 18 13 5 17 18 18 39 11 11 11 31 44 18 15 3 7 9 16 5 75 19 11 60 6 68 W W W W W W W W O W W W O O W W W W W W W O W W O W O -2.157 0.00 1370 A 5.36 4.72 3.37 3.11 2.93 2.89 2.84 2.66 2.61 2.26 1.98 1.85 1.68 1.62 1.61 1.50 1.44 1.40 1.27 1.19 1.14 1.08 1.01 1.00 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 3 1 3 1 3 1 3 1 3 D:z2 D:x2-y2 D:yz D:z2 D:xz D:xz D:x2-y2 D:xy D:xy D:z2 D:xz D:x2-y2 D:xy P:y P:y D:xy P:z D:yz P:y D:x2-y2 P:y D:yz P:y D:z2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 17 8 6 6 15 12 15 6 3 20 11 11 20 38 36 17 70 20 42 16 33 7 25 9 W W W W W W W W W W W W W O O W O W O W O W O W -2.100 0.00 1371 A 4.11 4.02 4.02 3.42 2.89 2.88 2.20 1.97 1.92 1.74 1.73 1.70 1.69 1.56 1.54 1.40 1.37 1.36 1.33 1.28 1.27 1.17 1.16 1.08 1.08 1.06 1.04 1.02 3 3 3 3 3 3 3 1 3 1 1 1 3 3 1 3 3 3 1 3 3 3 3 3 3 3 3 3 D:x2-y2 D:yz D:xy D:yz D:z2 D:xz D:z2 P:y D:x2-y2 P:z P:x P:z D:xy D:xz P:y D:z2 D:xz D:z2 P:x D:z2 D:z2 D:z2 D:x2-y2 D:xz D:xy D:xz D:x2-y2 D:xz -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 16 5 10 14 19 7 7 40 14 43 37 71 19 19 72 11 13 6 69 18 20 15 7 3 16 14 10 12 W W W W W W W O W O O O W W O W W W O W W W W W W W W W -2.047 0.00 1372 A 8.36 3.47 3.39 3.37 3.22 2.94 2.80 2.24 2.15 2.13 2.13 2.05 2.04 1.65 1.48 1.47 1.37 1.28 1.19 1.14 1.08 1.02 3 1 3 3 3 3 1 3 3 1 3 3 3 1 3 3 3 3 3 3 3 3 D:xy P:x D:xy D:x2-y2 D:xz D:xz P:x D:xy D:yz P:x D:x2-y2 D:x2-y2 D:xz P:x D:yz D:x2-y2 D:xy D:yz D:z2 D:xy D:z2 D:yz -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 4 47 13 9 3 12 46 3 9 75 18 11 13 74 8 3 9 18 18 12 15 14 W O W W W W O W W O W W W O W W W W W W W W -2.039 0.00 1373 A 4.44 3.60 3.37 3.15 3.09 2.97 2.70 2.55 1.80 1.76 1.73 1.72 1.67 1.65 1.52 1.51 1.51 1.49 1.46 1.42 1.39 1.33 1.30 1.24 1.18 1.07 1.06 1.05 1.01 1.00 3 3 3 3 3 3 3 3 1 3 3 3 3 1 3 3 1 1 3 3 1 1 3 3 3 3 3 1 1 3 D:xy D:x2-y2 D:xy D:x2-y2 D:x2-y2 D:x2-y2 D:xz D:xz P:y D:xz D:xz D:x2-y2 D:xy P:z D:z2 D:z2 P:y P:y D:yz D:xz P:y P:y D:z2 D:x2-y2 D:yz D:x2-y2 D:xy P:z P:z D:xz -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 6 8 15 17 20 18 3 6 49 20 15 9 11 38 11 9 77 70 8 4 79 51 17 6 17 16 13 49 73 11 W W W W W W W W O W W W W O W W O O W W O O W W W W W O O W -2.004 0.00 1374 A 5.65 4.31 4.18 3.17 3.16 3.05 2.95 2.56 2.54 2.39 2.28 2.24 2.12 2.00 1.86 1.67 1.65 1.50 1.43 1.30 1.25 1.24 1.16 1.06 1.04 3 3 3 3 3 3 3 3 3 3 3 1 3 1 3 3 3 3 1 3 3 1 3 1 1 D:xz D:xy D:xy D:yz D:z2 D:x2-y2 D:xz D:z2 D:x2-y2 D:xy D:xz P:x D:xz P:x D:z2 D:yz D:x2-y2 D:xy P:x D:x2-y2 D:yz P:y D:yz P:x P:x -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 1.33 13 4 12 18 11 20 3 18 12 11 20 75 18 74 13 9 9 9 39 18 5 80 19 44 41 W W W W W W W W W W W O W O W W W W O W W O W O O -1.995 0.00 1375 A 6.68 4.80 3.83 3.24 3.22 2.31 2.13 2.10 2.04 1.99 1.98 1.91 1.83 1.75 1.62 1.54 1.40 1.31 1.29 1.19 1.19 1.17 1.06 1.03 1.01 1.00 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 3 1 1 1 3 1 3 1 D:x2-y2 D:z2 D:xy D:x2-y2 D:yz D:x2-y2 D:z2 D:xz D:xz D:z2 D:xy D:xy D:xz D:x2-y2 D:xz D:yz P:y P:y D:xy P:y P:y P:x D:x2-y2 P:y D:yz P:z -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 17 15 15 12 8 6 11 6 13 8 6 12 3 20 17 17 77 70 4 49 79 74 9 36 16 77 W W W W W W W W W W W W W W W W O O W O O O W O W O -1.878 0.00 1376 A 3.55 3.18 2.21 2.10 2.07 1.80 1.73 1.71 1.67 1.67 1.59 1.57 1.57 1.55 1.47 1.36 1.36 1.31 1.30 1.28 1.26 1.21 1.20 1.17 1.13 1.07 1.03 1.03 1.03 1.01 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 3 3 3 3 3 3 1 3 3 3 3 3 1 3 3 D:yz D:yz D:xz D:xz D:yz D:z2 D:yz D:xy D:yz D:x2-y2 D:z2 D:xz P:y D:z2 D:z2 D:xy D:z2 D:yz D:z2 D:xz D:xy P:z D:x2-y2 D:z2 D:x2-y2 D:yz D:z2 P:x D:x2-y2 D:xy -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 7 16 6 17 19 13 4 11 10 14 4 20 78 12 18 8 3 12 8 9 18 50 13 5 5 14 15 76 9 15 W W W W W W W W W W W W O W W W W W W W W O W W W W W O W W -1.815 0.00 1377 A 4.25 3.35 2.68 2.47 2.42 2.29 2.28 2.13 2.07 2.05 1.97 1.93 1.89 1.86 1.74 1.71 1.69 1.45 1.44 1.43 1.43 1.35 1.27 1.26 1.23 1.21 1.16 1.13 1.07 1.06 1.04 1.04 3 3 3 3 3 3 3 3 3 3 1 3 1 3 3 3 3 3 3 3 3 3 3 3 1 3 1 3 1 1 1 3 D:xy D:xz D:z2 D:z2 D:z2 D:yz D:z2 D:xy D:x2-y2 D:xz P:x D:yz P:x D:xz D:x2-y2 D:yz D:yz D:z2 D:yz D:xy D:yz D:yz D:xy D:xz P:z D:z2 P:y D:z2 P:z P:z P:x D:x2-y2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 7 16 14 18 16 10 3 11 9 20 78 9 50 11 20 4 19 13 20 18 5 12 5 9 72 12 48 11 54 80 41 7 W W W W W W W W W W O W O W W W W W W W W W W W O W O W O O O W -1.808 0.00 1378 A 3.56 3.26 3.24 3.16 2.74 2.69 2.52 2.22 2.21 1.99 1.82 1.58 1.47 1.36 1.34 1.31 1.29 1.26 1.24 1.24 1.23 1.17 1.15 1.14 1.13 1.10 1.10 1.07 1.05 1.04 1.01 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 1 1 1 1 3 1 3 3 1 3 1 3 3 1 1 D:x2-y2 D:xz D:z2 D:yz D:z2 D:xz D:yz D:x2-y2 D:z2 D:xz D:yz D:xy D:z2 D:xy P:x D:z2 P:z P:y P:x P:x D:z2 P:z D:yz D:xy P:z D:xy P:x D:xz D:x2-y2 P:y P:z -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 19 6 5 16 8 10 7 14 13 17 4 15 15 6 36 10 40 78 81 53 4 48 12 19 77 8 42 15 17 71 49 W W W W W W W W W W W W W W O W O O O O W O W W O W O W W O O -1.615 0.00 1379 A 7.82 6.48 4.05 3.62 2.92 2.62 2.32 2.27 2.22 2.19 1.78 1.67 1.65 1.46 1.41 1.39 1.37 1.36 1.34 1.32 1.28 1.26 1.24 1.14 1.09 1.04 1.02 1.01 3 3 3 3 1 1 3 3 3 3 3 3 1 1 1 1 3 1 3 3 3 1 3 3 1 3 1 3 D:yz D:yz D:yz D:yz P:z P:y D:z2 D:z2 D:x2-y2 D:z2 D:xz D:z2 P:z P:y P:y P:z D:xz P:z D:xz D:z2 D:xy P:y D:xz D:z2 P:y D:xy P:z D:xz -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 10 19 7 16 81 53 3 13 14 5 6 4 50 31 64 30 17 65 19 12 15 78 14 19 76 5 48 10 W W W W O O W W W W W W O O O O W O W W W O W W O W O W -1.613 0.00 1380 A 6.97 4.50 3.18 3.08 2.38 2.26 2.13 2.04 2.01 1.96 1.96 1.80 1.78 1.72 1.50 1.26 1.24 1.21 1.18 1.18 1.17 1.03 1.02 3 3 3 3 3 3 1 3 1 3 3 3 3 3 3 1 1 3 3 3 1 3 3 D:x2-y2 D:xz D:yz D:yz D:x2-y2 D:z2 P:x D:x2-y2 P:x D:z2 D:yz D:xy D:yz D:yz D:z2 P:z P:y D:z2 D:z2 D:z2 P:x D:z2 D:xy -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 19 10 16 7 14 10 53 5 81 5 14 19 10 5 8 50 78 3 12 14 76 15 17 W W W W W W O W O W W W W W W O O W W W O W W -1.597 0.00 1381 A 6.78 5.31 3.78 3.75 3.10 2.79 2.51 2.43 2.28 2.11 1.91 1.59 1.53 1.46 1.45 1.44 1.39 1.33 1.30 1.29 1.28 1.26 1.22 1.18 1.15 1.08 1.02 3 3 3 3 3 1 1 3 1 3 1 3 3 3 3 1 3 3 3 3 3 3 1 3 3 1 1 D:xy D:z2 D:xz D:xy D:z2 P:x P:y D:xz P:x D:xy P:z D:yz D:x2-y2 D:xy D:xz P:x D:x2-y2 D:x2-y2 D:x2-y2 D:xz D:z2 D:x2-y2 P:y D:xz D:xz P:x P:y -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 7 14 16 5 16 50 48 20 78 14 76 5 7 11 9 28 19 5 9 5 18 16 26 18 11 62 62 W W W W W O O W O W O W W W W O W W W W W W O W W O O -1.425 0.00 1382 A 5.62 5.60 3.19 2.91 2.21 2.09 1.95 1.93 1.93 1.68 1.57 1.54 1.48 1.42 1.31 1.25 1.25 1.23 1.20 1.12 1.10 1.08 1.06 3 3 3 3 1 3 3 3 3 3 1 3 3 3 3 1 3 3 3 3 3 3 3 D:x2-y2 D:xy D:xz D:x2-y2 P:x D:xz D:x2-y2 D:xy D:z2 D:xy P:x D:xy D:yz D:xz D:yz P:y D:yz D:z2 D:xz D:z2 D:x2-y2 D:xy D:z2 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 14 10 7 16 37 19 5 19 15 16 69 7 14 3 5 40 7 19 10 8 20 4 9 W W W W O W W W W W O W W W W O W W W W W W W -1.407 0.00 1383 A 6.00 3.84 3.10 3.06 2.61 2.38 2.34 2.28 1.96 1.85 1.83 1.74 1.72 1.69 1.51 1.47 1.43 1.33 1.32 1.29 1.25 1.18 1.18 1.14 1.14 1.13 1.05 1.05 3 3 3 3 3 3 3 3 3 1 3 3 3 3 3 3 1 3 3 3 3 3 1 1 1 3 3 1 D:z2 D:z2 D:z2 D:x2-y2 D:x2-y2 D:z2 D:xz D:xz D:xz P:y D:x2-y2 D:x2-y2 D:xy D:x2-y2 D:xy D:xy P:x D:xz D:xz D:xz D:yz D:z2 P:z P:y P:z D:xy D:xy P:z -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 17 8 6 17 15 15 6 19 12 42 6 8 3 5 12 19 44 4 15 3 6 11 45 36 59 10 4 42 W W W W W W W W W O W W W W W W O W W W W W O O O W W O -1.406 0.00 1384 A 4.89 4.62 3.71 3.66 3.44 3.39 2.87 2.86 2.36 2.21 2.02 1.94 1.90 1.82 1.70 1.46 1.43 1.41 1.38 1.29 1.22 1.17 1.16 1.03 1.03 3 3 3 3 3 3 3 3 3 1 3 3 3 3 3 1 3 3 1 3 1 1 3 1 1 D:z2 D:z2 D:xz D:xz D:z2 D:xz D:xz D:z2 D:xy P:x D:x2-y2 D:xy D:xy D:xy D:xz P:x D:x2-y2 D:xy P:y D:xy P:z P:y D:x2-y2 P:x P:z -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 18 9 4 13 11 3 12 20 11 39 16 3 13 4 20 44 13 16 41 9 70 60 18 34 41 W W W W W W W W W O W W W W W O W W O W O O W O O -1.179 0.00 1385 A 7.21 6.00 5.99 5.98 4.35 3.32 3.06 2.95 2.78 2.49 2.13 1.89 1.79 1.37 1.30 1.26 1.16 1.10 1.05 1.04 1.02 3 3 3 3 3 3 1 3 1 1 1 1 1 3 3 1 3 3 3 3 1 D:xz D:x2-y2 D:xy D:xy D:xy D:z2 P:x D:yz P:y P:y P:x P:x P:x D:xz D:xy P:z D:x2-y2 D:yz D:xz D:z2 P:y -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 3 8 8 3 6 8 46 8 32 51 35 51 32 16 12 32 20 5 4 14 49 W W W W W W O W O O O O O W W O W W W W O -1.167 0.00 1386 A 9.55 7.73 3.75 3.63 2.97 2.20 2.07 1.98 1.93 1.82 1.74 1.69 1.63 1.38 1.12 1.07 1.06 1.04 1.03 1.02 3 3 3 1 3 3 3 3 1 3 1 1 3 3 3 1 3 1 3 3 D:xy D:x2-y2 D:xz P:x D:x2-y2 D:xy D:xy D:xz P:x D:yz P:y P:z D:x2-y2 D:yz D:xy P:x D:z2 P:x D:yz D:x2-y2 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 4 9 4 47 20 12 3 11 52 9 29 29 14 16 15 61 5 46 20 19 W W W O W W W W O W O O W W W O W O W W -1.160 0.00 1387 A 6.03 4.95 4.14 3.93 3.75 3.18 2.46 2.45 2.38 1.94 1.88 1.81 1.65 1.61 1.51 1.48 1.43 1.29 1.26 1.26 1.23 1.23 1.12 1.11 1.07 1.06 3 3 1 3 3 3 3 3 3 1 1 1 3 3 3 3 3 1 3 3 3 3 3 1 1 3 D:x2-y2 D:xy P:x D:yz D:x2-y2 D:xy D:z2 D:x2-y2 D:xz P:z P:y P:y D:x2-y2 D:xz D:yz D:z2 D:xy P:x D:xz D:x2-y2 D:xy D:yz D:xy P:z P:z D:xz -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 11 12 27 11 6 6 11 17 6 54 49 54 20 3 6 9 11 74 11 8 17 9 7 49 38 12 W W O W W W W W W O O O W W W W W O W W W W W O O W -1.156 0.00 1388 A 6.26 5.04 4.84 4.45 4.20 4.06 3.15 2.28 2.24 2.09 1.98 1.89 1.84 1.82 1.79 1.61 1.42 1.34 1.33 1.31 1.26 1.22 1.15 1.11 1.06 1.04 3 3 3 1 3 3 1 3 3 3 1 3 1 3 3 3 1 1 1 1 3 3 3 3 3 1 D:x2-y2 D:xy D:x2-y2 P:x D:xz D:x2-y2 P:x D:x2-y2 D:yz D:z2 P:y D:yz P:z D:z2 D:yz D:xz P:z P:y P:z P:y D:xy D:xy D:xz D:xy D:x2-y2 P:y -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 17 15 20 61 15 18 68 15 17 17 77 15 77 15 20 17 79 82 66 79 12 17 20 7 9 66 W W W O W W O W W W O W O W W W O O O O W W W W W O -1.148 0.00 1389 A 9.80 7.03 6.63 4.48 3.84 3.12 2.73 2.40 2.35 2.17 2.10 1.62 1.58 1.51 1.43 1.40 1.24 1.15 1.11 1.10 1.08 3 3 3 1 3 1 3 3 3 1 3 3 1 3 3 3 3 1 1 1 3 D:xz D:xy D:x2-y2 P:x D:xy P:y D:xz D:yz D:z2 P:x D:x2-y2 D:xy P:x D:xy D:x2-y2 D:x2-y2 D:x2-y2 P:z P:x P:x D:xz -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 13 13 18 75 4 63 12 18 18 80 12 20 74 12 9 20 6 73 47 63 10 W W W O W O W W W O W W O W W W W O O O W -1.042 0.00 1390 A 5.22 5.17 3.91 3.37 2.10 2.01 1.97 1.94 1.86 1.75 1.70 1.66 1.61 1.55 1.54 1.44 1.42 1.39 1.34 1.31 1.27 1.27 1.22 1.16 1.16 1.09 1.05 1.02 1.01 3 3 3 3 3 3 3 1 3 3 1 1 3 1 3 3 1 3 3 3 3 3 3 3 1 3 1 1 1 D:z2 D:xz D:x2-y2 D:x2-y2 D:yz D:xy D:z2 P:z D:z2 D:xy P:y P:x D:xy P:y D:xz D:x2-y2 P:z D:xz D:xy D:x2-y2 D:yz D:x2-y2 D:xz D:xz P:x D:yz P:x P:x P:x -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 5 10 14 19 16 5 14 40 10 19 76 53 12 71 14 20 48 3 4 11 7 18 13 5 25 19 81 59 33 W W W W W W W O W W O O W O W W O W W W W W W W O W O O O -1.040 0.00 1391 A 5.73 4.83 4.46 2.68 2.43 2.02 1.65 1.64 1.57 1.55 1.54 1.43 1.35 1.27 1.26 1.22 1.18 1.13 1.12 1.08 1.04 1.02 3 3 3 3 3 1 1 3 3 1 3 3 3 3 3 3 3 3 3 3 3 1 D:yz D:xz D:xy D:z2 D:z2 P:x P:y D:x2-y2 D:yz P:x D:yz D:x2-y2 D:xz D:xy D:x2-y2 D:yz D:yz D:xz D:x2-y2 D:x2-y2 D:z2 P:z -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 10 16 7 16 14 78 53 5 16 50 19 17 19 6 19 5 7 7 20 7 3 37 W W W W W O O W W O W W W W W W W W W W W O -1.008 0.00 1392 A 5.96 4.83 3.87 3.87 3.36 2.71 2.68 2.42 2.12 1.96 1.88 1.78 1.66 1.56 1.46 1.25 1.25 1.22 1.22 1.18 1.15 1.15 1.12 1.10 1.07 3 3 3 3 3 3 3 3 1 1 3 3 1 3 1 1 1 3 1 3 3 1 3 1 3 D:z2 D:z2 D:yz D:z2 D:yz D:z2 D:yz D:yz P:y P:y D:x2-y2 D:yz P:z D:yz P:z P:y P:y D:z2 P:z D:x2-y2 D:xz P:z D:x2-y2 P:z D:xy -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 3 13 12 12 10 4 4 16 64 44 3 19 30 7 74 39 31 11 65 19 18 44 12 47 18 W W W W W W W W O O W W O W O O O W O W W O W O W -1.003 0.00 1393 A 4.59 3.03 2.74 2.22 2.11 2.06 1.86 1.86 1.80 1.70 1.65 1.63 1.51 1.50 1.49 1.24 1.23 1.20 1.15 1.15 1.13 1.04 1.02 3 3 3 1 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 3 1 1 3 D:xz D:z2 D:xz P:x D:z2 D:z2 D:xy D:xy D:x2-y2 D:yz D:xz D:xy D:xy D:xy D:xz D:z2 P:x D:xz D:x2-y2 D:yz P:x P:z D:yz -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 0.80 17 15 6 42 8 11 15 7 9 20 9 18 8 17 8 18 59 20 19 14 41 79 9 W W W O W W W W W W W W W W W W O W W W O O W -0.980 0.00 1394 A 3.31 2.29 2.18 2.11 2.07 2.02 1.95 1.83 1.75 1.62 1.59 1.50 1.45 1.36 1.33 1.33 1.31 1.28 1.25 1.20 1.17 1.10 1.05 1.04 1.03 1.02 1.01 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 3 3 3 3 3 1 1 1 3 D:xz D:xz D:xy D:x2-y2 D:z2 D:xz D:x2-y2 D:z2 D:xy D:xy D:z2 D:yz D:xy D:xz D:xz D:xy P:x P:x D:z2 D:xy D:z2 D:xy D:z2 P:x P:x P:x D:z2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 6 20 11 19 8 17 9 18 15 7 3 20 17 11 9 5 42 36 13 18 14 8 12 33 34 41 5 W W W W W W W W W W W W W W W W O O W W W W W O O O W -0.970 0.00 1395 A 6.70 6.23 4.61 3.29 3.13 2.63 2.61 2.10 1.90 1.83 1.61 1.60 1.57 1.49 1.47 1.01 3 3 3 3 3 3 3 3 1 1 3 1 1 3 3 1 D:yz D:yz D:yz D:yz D:yz D:yz D:z2 D:x2-y2 P:z P:y D:z2 P:z P:z D:z2 D:x2-y2 P:y -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 16 7 19 10 5 14 14 5 50 78 7 72 81 19 14 64 W W W W W W W W O O W O O W W O -0.924 0.00 1396 A 3.80 3.51 3.11 2.69 2.32 2.27 2.23 2.04 1.61 1.52 1.47 1.43 1.43 1.42 1.41 1.39 1.34 1.30 1.30 1.26 1.24 1.23 1.15 1.12 1.09 1.04 1.04 1.03 1.03 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 1 3 1 3 1 3 3 1 3 1 3 D:xy D:xz D:x2-y2 D:yz D:xy D:x2-y2 D:yz D:xy D:xy D:x2-y2 D:x2-y2 D:xz D:z2 D:xy D:xz D:yz P:z D:x2-y2 P:y D:xy P:y D:x2-y2 P:z D:yz D:xy P:y D:yz P:x D:z2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 3 4 11 6 13 18 11 17 8 8 9 12 9 12 18 5 29 15 38 6 63 20 45 20 4 32 15 35 6 W W W W W W W W W W W W W W W W O W O W O W O W W O W O W -0.912 0.00 1397 A 3.37 3.36 2.90 2.73 2.67 1.98 1.94 1.82 1.81 1.80 1.49 1.44 1.43 1.35 1.33 1.30 1.20 1.18 1.13 1.13 1.10 1.05 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 3 3 3 3 3 3 D:x2-y2 D:yz D:x2-y2 D:x2-y2 D:z2 D:x2-y2 D:xy D:yz D:xz D:yz D:xy D:xz D:xz P:z D:z2 D:x2-y2 D:z2 D:z2 D:xy D:xy D:xz D:xy -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 5 7 14 18 17 13 19 10 12 16 13 10 15 50 5 15 4 9 7 16 19 3 W W W W W W W W W W W W W O W W W W W W W W -0.715 0.00 1398 A 3.44 3.08 2.90 2.60 2.45 2.28 2.24 1.92 1.91 1.82 1.75 1.71 1.44 1.37 1.34 1.33 1.30 1.20 1.19 1.18 1.15 1.15 1.10 1.09 1.04 1.03 1.03 3 3 3 3 3 3 3 3 3 3 3 1 1 3 3 1 3 1 3 3 3 3 3 1 3 3 3 D:z2 D:z2 D:x2-y2 D:z2 D:z2 D:yz D:xz D:xz D:yz D:yz D:xy P:y P:z D:xz D:z2 P:y D:z2 P:y D:yz D:x2-y2 D:xz D:z2 D:z2 P:z D:z2 D:x2-y2 D:x2-y2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 13 4 19 3 12 10 10 16 7 16 7 31 65 19 7 64 5 39 4 13 6 16 10 30 15 14 3 W W W W W W W W W W W O O W W O W O W W W W W O W W W -0.710 0.00 1399 A 4.24 3.45 3.06 2.19 2.17 2.14 1.91 1.82 1.63 1.60 1.55 1.53 1.48 1.47 1.45 1.40 1.39 1.29 1.23 1.20 1.19 1.13 1.11 1.08 1.07 1.05 1.04 1.03 1.01 1.00 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 1 3 1 1 1 1 1 1 1 3 D:z2 D:xy D:z2 D:xz D:xz D:xz D:xz D:xy D:xz D:xy D:xy D:xz D:x2-y2 D:xz D:xy D:yz D:x2-y2 D:xz D:z2 P:x P:x D:xy P:y P:x P:x P:x P:x P:x P:x D:xz -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 14 7 5 20 16 6 9 5 17 15 11 10 14 18 18 19 9 11 16 41 60 17 48 59 34 42 36 28 26 8 W W W W W W W W W W W W W W W W W W W O O W O O O O O O O W -0.558 0.00 1400 A 2.98 2.56 2.48 2.23 2.13 2.12 2.10 1.86 1.71 1.44 1.40 1.35 1.28 1.24 1.23 1.21 1.20 1.19 1.13 1.10 1.08 1.03 1.01 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 D:yz D:yz D:yz D:yz D:yz D:xz D:xy D:yz D:x2-y2 D:xz D:yz D:z2 D:xz D:xy D:z2 D:z2 D:z2 D:x2-y2 D:yz D:x2-y2 D:xy D:z2 D:z2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 5 16 14 10 7 4 13 19 8 12 20 11 18 3 19 7 15 11 6 9 17 6 9 W W W W W W W W W W W W W W W W W W W W W W W -0.070 0.00 1401 A 2.69 2.49 2.06 1.90 1.72 1.67 1.51 1.43 1.41 1.40 1.34 1.32 1.25 1.22 1.21 1.18 1.14 1.10 1.09 1.08 1.07 1.02 1.01 7 3 3 3 7 3 3 7 3 7 3 3 7 7 3 6 3 3 7 3 3 3 3 S D:z2 D:xz D:z2 S D:xz D:yz S D:z2 S D:z2 D:xy S S D:yz S D:yz D:yz S D:yz D:x2-y2 D:yz D:yz 1.678 -4.382 -4.382 -4.382 1.678 -4.382 -4.382 1.678 -4.382 1.678 -4.382 -4.382 1.678 1.678 -4.382 -6.463 -4.382 -4.382 1.678 -4.382 -4.382 -4.382 -4.382 0.00 0.80 0.80 0.80 0.00 0.80 0.80 0.00 0.80 0.00 0.80 0.80 0.00 0.00 0.80 2.00 0.80 0.80 0.00 0.80 0.80 0.80 0.80 15 10 5 16 4 14 17 6 7 20 19 14 12 8 9 15 8 18 11 3 7 4 13 W W W W W W W W W W W W W W W W W W W W W W W 0.076 0.00 1402 A 3.90 3.20 3.12 2.55 1.93 1.77 1.69 1.61 1.58 1.54 1.47 1.44 1.39 1.32 1.29 1.26 1.23 1.21 1.18 1.17 1.13 1.12 1.11 1.10 1.07 7 7 2 2 2 2 2 6 6 7 2 2 7 1 7 3 3 2 3 3 3 2 3 3 2 S S S S S S S S S S S S S S S D:yz D:x2-y2 S D:x2-y2 D:yz D:yz S D:yz D:z2 S 1.678 1.678 3.073 3.073 3.073 3.073 3.073 -6.463 -6.463 1.678 3.073 3.073 1.678 -6.581 1.678 -4.382 -4.382 3.073 -4.382 -4.382 -4.382 3.073 -4.382 -4.382 3.073 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 0.00 0.00 1.00 0.00 0.80 0.80 0.00 0.80 0.80 0.80 0.00 0.80 0.80 0.00 15 14 205 271 270 204 268 14 15 16 267 273 6 205 20 9 12 275 4 8 17 197 18 13 203 W W H H H H H W W W H H W H W W W H W W W H W W H 0.111 0.00 1403 A 3.66 3.40 3.21 2.52 2.09 2.04 1.97 1.96 1.87 1.81 1.71 1.43 1.42 1.31 1.29 1.25 1.15 1.14 1.10 1.08 1.07 1.06 1.04 1.02 1.00 2 2 3 7 7 3 1 3 2 3 3 1 3 7 2 2 3 2 3 3 3 2 2 3 3 S S D:x2-y2 S S D:yz S D:xy S D:yz D:z2 S D:xz S S S D:xz S D:yz D:yz D:yz S S D:yz D:yz 3.073 3.073 -4.382 1.678 1.678 -4.382 -6.581 -4.382 3.073 -4.382 -4.382 -6.581 -4.382 1.678 3.073 3.073 -4.382 3.073 -4.382 -4.382 -4.382 3.073 3.073 -4.382 -4.382 0.00 0.00 0.80 0.00 0.00 0.80 1.00 0.80 0.00 0.80 0.80 1.00 0.80 0.00 0.00 0.00 0.80 0.00 0.80 0.80 0.80 0.00 0.00 0.80 0.80 187 319 10 4 7 3 187 14 196 4 7 319 19 9 205 194 5 268 15 13 8 344 186 7 6 H H W W W W H W H W W H W W H H W H W W W H H W W 0.135 0.00 1404 A 4.55 3.76 3.71 3.21 3.20 2.59 2.38 2.34 2.27 2.13 1.96 1.90 1.75 1.50 1.35 1.16 1.14 1.05 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 3 3 D:xy D:xy D:xz D:x2-y2 D:xz D:yz D:z2 D:xy D:z2 D:yz D:yz D:z2 D:x2-y2 D:xy D:x2-y2 P:z D:z2 D:yz -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 16 5 14 7 7 18 20 14 10 11 9 5 11 9 5 72 6 20 W W W W W W W W W W W W W W W O W W 0.161 0.00 1405 A 3.47 2.86 2.37 2.05 1.98 1.87 1.78 1.68 1.62 1.59 1.54 1.41 1.40 1.32 1.26 1.25 1.18 1.12 1.10 1.10 1.09 1.06 3 3 7 2 7 3 3 3 6 3 2 6 7 3 7 3 3 3 2 2 1 3 D:x2-y2 D:xz S S S D:xz D:yz D:z2 S D:yz S S S D:yz S D:z2 D:xz D:yz S S S D:z2 -4.382 -4.382 1.678 3.073 1.678 -4.382 -4.382 -4.382 -6.463 -4.382 3.073 -6.463 1.678 -4.382 1.678 -4.382 -4.382 -4.382 3.073 3.073 -6.581 -4.382 0.80 0.80 0.00 0.00 0.00 0.80 0.80 0.80 2.00 0.80 0.00 2.00 0.00 0.80 0.00 0.80 0.80 0.80 0.00 0.00 1.00 0.80 10 5 7 187 14 8 19 16 7 13 319 14 4 12 9 19 19 17 268 196 187 6 W W W H W W W W W W H W W W W W W W H H H W 0.200 0.00 1406 A 5.93 3.21 2.82 2.21 2.20 2.18 2.07 2.05 1.98 1.84 1.78 1.62 1.57 1.50 1.43 1.42 1.39 1.27 1.23 1.22 1.14 1.09 1.07 1.05 1.02 1.01 7 2 6 2 2 2 7 7 2 1 2 2 2 2 2 7 2 7 7 2 2 2 7 1 2 2 S S S S S S S S S S S S S S S S S S S S S S S S S S 1.678 3.073 -6.463 3.073 3.073 3.073 1.678 1.678 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 1.678 3.073 1.678 1.678 3.073 3.073 3.073 1.678 -6.581 3.073 3.073 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 16 328 16 323 340 297 18 13 226 328 218 291 271 335 227 5 229 6 11 275 324 336 19 297 318 279 W H W H H H W W H H H H H H H W H W W H H H W H H H 0.244 0.00 1407 A 2.89 2.76 2.56 2.20 -2.15 2.11 2.00 1.98 1.80 1.60 1.54 1.51 1.50 -1.46 1.41 -1.36 1.36 -1.36 1.30 1.30 1.29 1.28 1.26 1.26 1.25 1.20 1.20 1.18 1.17 1.07 1.06 1.05 1.05 1.03 1.03 -1.02 1.01 2 2 2 7 2 2 7 7 7 2 2 7 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2 1 2 2 7 2 2 2 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 3.073 3.073 3.073 1.678 3.073 3.073 1.678 1.678 1.678 3.073 3.073 1.678 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 1.678 3.073 3.073 3.073 3.073 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 295 387 234 8 379 319 12 3 19 315 196 17 294 304 238 299 194 374 297 295 393 316 400 381 311 296 305 387 389 234 293 306 10 376 397 373 237 H H H W H H W W W H H W H H H H H H H H H H H H H H H H H H H H W H H H H 0.265 0.00 1408 A 3.49 2.77 2.03 1.97 1.69 1.63 1.63 1.53 1.46 1.44 1.42 1.31 1.29 1.25 1.21 1.15 1.10 -1.10 1.01 1.01 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 3 3 D:x2-y2 D:xy D:x2-y2 D:x2-y2 D:xz D:xy D:xz D:x2-y2 D:xz D:z2 D:xy D:x2-y2 D:xy D:xy D:xy D:yz D:xz S D:x2-y2 D:xy -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 3.073 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.80 0.80 12 20 13 4 15 6 18 3 11 13 18 17 17 15 9 8 20 379 8 11 W W W W W W W W W W W W W W W W W H W W 0.291 0.00 1409 A 4.61 3.96 2.71 2.54 2.42 2.25 1.89 1.69 1.57 1.56 1.49 1.49 1.48 1.48 1.26 1.26 1.24 1.20 1.19 1.14 1.14 1.11 1.05 1.05 2 2 2 2 2 1 2 1 2 2 2 1 2 2 2 1 2 2 2 2 2 2 1 2 S S S S S S S S S S S S S S S S S S S S S S S S 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 295 234 316 218 315 295 227 234 328 238 296 316 336 229 237 218 226 219 340 294 293 233 315 241 H H H H H H H H H H H H H H H H H H H H H H H H 0.305 0.00 1410 A 3.32 3.30 3.25 3.00 2.66 2.65 2.63 2.42 2.40 -2.40 -2.12 2.07 1.96 1.77 1.63 1.63 1.59 1.57 1.51 1.44 1.37 1.33 -1.32 1.30 1.29 -1.29 1.27 1.27 1.26 1.25 1.24 1.21 1.21 1.20 1.18 1.17 1.12 1.06 1.05 1.02 2 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 1 1 2 2 1 2 2 2 1 2 2 2 7 2 7 1 1 2 1 2 2 2 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 1.678 3.073 1.678 -6.581 -6.581 3.073 -6.581 3.073 3.073 3.073 3.073 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 213 280 279 215 291 290 278 295 280 289 285 234 279 208 288 276 286 278 213 316 275 215 253 271 207 289 315 281 210 6 268 14 290 295 267 291 266 269 262 256 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H W H W H H H H H H H H 0.329 0.00 1411 A 2.31 1.96 1.87 -1.77 1.73 1.68 1.47 1.36 1.35 -1.31 1.23 1.22 1.20 1.16 1.10 1.08 1.05 1.02 1.02 2 2 2 2 2 3 2 2 2 2 2 3 3 2 3 2 1 2 3 S S S S S D:x2-y2 S S S S S D:xy D:xy S S S S S D:x2-y2 3.073 3.073 3.073 3.073 3.073 -4.382 3.073 3.073 3.073 3.073 3.073 -4.382 -4.382 3.073 -15.778 3.073 -6.581 3.073 -4.382 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.80 0.00 2.00 0.00 1.00 0.00 0.80 389 384 390 253 400 12 386 367 262 379 388 20 9 255 2 383 390 380 4 H H H H H W H H H H H W W H P H H H W 0.374 0.00 1412 A -5.24 3.74 3.45 3.17 3.15 2.93 2.74 -2.65 2.62 2.61 2.59 2.57 2.40 2.21 2.11 2.08 2.00 1.91 1.87 1.85 1.80 1.75 1.69 1.63 1.54 1.54 1.50 -1.47 1.44 1.42 1.32 1.30 1.27 1.25 1.20 1.19 1.18 1.16 1.15 1.12 1.11 -1.10 1.09 1.08 1.08 1.07 1.07 1.05 1.02 1.02 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 7 1 1 2 2 2 1 1 2 1 1 2 1 2 2 1 1 1 1 2 2 2 1 2 7 3 1 2 1 2 2 2 6 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S P:x S S S S S S S S S S S S S S S S S S S S S S 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 1.678 -6.581 -6.581 3.073 3.073 3.073 -6.581 -6.581 3.073 -6.581 -6.581 5.519 -6.581 3.073 3.073 -6.581 -6.581 -6.581 -6.581 3.073 3.073 3.073 -6.581 3.073 1.678 11.266 -6.581 3.073 -6.581 3.073 3.073 3.073 -6.463 -6.581 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 2.00 1.00 253 215 213 254 256 255 263 253 242 278 243 264 273 248 251 281 15 278 215 244 280 262 213 256 198 273 254 94 251 265 286 280 264 281 255 266 245 214 263 249 6 115 244 205 248 290 288 212 15 243 H H H H H H H H H H H H H H H H W H H H H H H H H H H C H H H H H H H H H H H H W C H H H H H H W H 0.383 0.00 1413 A 4.37 3.79 3.71 3.46 3.04 2.96 2.86 2.85 2.58 2.50 2.36 2.23 2.03 1.88 -1.83 1.65 1.61 1.53 1.44 1.36 1.24 1.24 1.23 1.20 1.20 1.19 1.14 1.13 -1.13 -1.09 -1.09 1.08 2 2 2 2 2 2 2 1 1 1 2 2 2 2 2 2 2 1 2 1 1 2 2 1 2 1 7 7 2 2 2 1 S S S S S S S S S S S S S S P:y S S S S S S S S S S S S S P:x P:y P:y S 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 -6.581 3.073 3.073 3.073 3.073 5.519 3.073 3.073 -6.581 3.073 -6.581 -6.581 3.073 3.073 -6.581 3.073 -6.581 1.678 1.678 5.519 5.519 5.519 -6.581 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 351 191 353 354 357 195 192 351 354 353 215 213 185 190 107 278 194 191 356 195 278 352 280 357 281 215 6 5 94 106 105 213 H H H H H H H H H H H H H H C H H H H H H H H H H H W W C C C H 0.404 0.00 1414 A 3.09 2.79 2.31 1.77 1.67 1.59 1.58 1.57 1.53 1.52 1.49 1.44 1.39 1.34 1.33 1.27 1.23 1.23 1.22 1.18 1.17 1.15 1.13 1.10 1.10 1.09 1.08 1.06 1.04 1.03 1.03 1.00 7 7 2 2 7 2 2 7 2 2 7 2 2 2 2 2 1 6 2 1 2 2 2 2 2 2 2 1 2 1 2 6 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 1.678 1.678 3.073 3.073 1.678 3.073 3.073 1.678 3.073 3.073 1.678 3.073 3.073 3.073 3.073 3.073 -6.581 -6.463 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 3.073 -6.463 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 2.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 2.00 14 16 203 199 7 269 215 5 234 351 19 353 202 270 210 290 353 14 216 203 339 354 213 297 200 221 219 354 344 351 295 16 W W H H W H H W H H W H H H H H H W H H H H H H H H H H H H H W 0.424 0.00 1415 A 3.02 2.91 2.58 2.55 2.25 2.01 1.99 1.98 1.84 1.80 1.80 1.72 1.66 1.62 1.57 1.53 1.37 -1.33 1.31 1.29 1.28 1.27 1.26 1.24 1.23 1.21 1.21 1.20 1.16 1.11 1.09 1.06 1.05 1.05 1.03 1.03 1.02 1.01 2 2 2 2 2 2 2 2 7 2 2 2 2 7 2 2 2 2 1 2 2 7 7 1 1 1 2 1 2 1 1 1 2 2 2 1 1 6 S S S S S S S S S S S S S S S S S P:y S S S S S S S S S S S S S S S S S S S S 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 1.678 3.073 3.073 3.073 3.073 1.678 3.073 3.073 3.073 5.519 -6.581 3.073 3.073 1.678 1.678 -6.581 -6.581 -6.581 3.073 -6.581 3.073 -6.581 -6.581 -6.581 3.073 3.073 3.073 -6.581 -6.581 -6.463 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 2.00 185 357 191 190 211 352 362 319 5 187 210 269 351 6 248 348 287 107 185 245 203 9 11 357 351 352 286 187 356 190 191 211 365 251 206 245 248 5 H H H H H H H H W H H H H W H H H C H H H W W H H H H H H H H H H H H H H W 0.435 0.00 1416 A 3.77 3.28 3.07 2.93 2.74 2.42 2.40 2.36 2.21 2.09 1.78 1.68 1.47 1.46 1.36 1.36 1.32 1.28 1.27 1.27 1.26 1.17 1.17 1.17 1.16 1.16 1.16 1.13 1.13 1.11 1.09 1.07 1.06 1.00 2 7 2 2 2 1 1 7 2 1 2 6 1 2 2 2 1 2 1 2 2 2 1 1 2 2 2 2 1 1 7 6 1 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 3.073 1.678 3.073 3.073 3.073 -6.581 -6.581 1.678 3.073 -6.581 3.073 -6.463 -6.581 3.073 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 3.073 -6.581 -6.581 1.678 -6.463 -6.581 3.073 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 2.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 2.00 1.00 0.00 390 8 381 367 383 381 390 10 319 383 388 8 367 375 385 362 388 384 370 345 393 389 375 377 370 372 363 185 385 372 12 10 319 377 H W H H H H H W H H H W H H H H H H H H H H H H H H H H H H W W H H 0.468 0.00 1417 A 3.62 2.79 2.71 2.61 2.58 2.18 1.96 1.91 1.68 1.55 1.53 1.49 1.49 1.49 -1.45 1.44 1.38 1.35 1.30 1.29 1.14 1.11 1.05 1.01 2 2 1 2 2 7 2 1 2 1 7 2 2 1 2 7 2 1 2 7 2 1 1 6 S S S S S S S S S S S S S S S S S S S S S S S S 3.073 3.073 -6.581 3.073 3.073 1.678 3.073 -6.581 3.073 -6.581 1.678 3.073 3.073 -6.581 3.073 1.678 3.073 -6.581 3.073 1.678 3.073 -6.581 -6.581 -6.463 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 2.00 254 267 254 251 263 12 246 251 305 267 8 243 311 263 253 6 198 246 200 18 273 305 311 12 H H H H H W H H H H W H H H H W H H H W H H H W 0.481 0.00 1418 A 3.18 3.13 3.00 2.73 2.46 2.08 2.04 2.02 2.01 1.99 1.96 1.95 1.89 1.79 1.65 1.64 1.61 1.61 1.58 1.56 1.51 1.50 1.48 1.44 1.44 1.40 1.33 1.22 1.17 1.16 -1.16 1.12 1.08 1.07 1.05 1.03 1.02 7 2 2 2 2 2 2 7 7 2 6 2 2 2 1 1 1 2 2 1 7 1 2 2 1 2 1 1 2 1 2 1 7 2 2 1 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:y S S S S S S 1.678 3.073 3.073 3.073 3.073 3.073 3.073 1.678 1.678 3.073 -6.463 3.073 3.073 3.073 -6.581 -6.581 -6.581 3.073 3.073 -6.581 1.678 -6.581 3.073 3.073 -6.581 3.073 -6.581 -6.581 3.073 -6.581 5.519 -6.581 1.678 3.073 3.073 -6.581 3.073 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 16 339 221 335 219 306 337 18 12 305 16 323 333 302 339 335 219 220 312 323 14 305 268 226 337 223 306 302 199 221 109 312 20 257 297 268 222 W H H H H H H W W H W H H H H H H H H H W H H H H H H H H H C H W H H H H 0.502 0.00 1419 A 2.19 1.80 1.75 1.68 1.54 1.47 1.41 1.28 1.24 1.24 1.21 1.20 1.11 1.11 1.10 1.10 1.08 1.08 1.08 1.05 1.04 1.03 1.03 1.02 1.02 1.00 2 2 2 2 2 2 1 2 2 2 7 1 2 2 2 2 2 1 2 2 2 2 2 2 1 2 S S S S S S S S S S S S S S S S S S S S S S S S S S 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 1.678 -6.581 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 266 312 247 198 203 306 247 208 241 328 13 266 254 390 269 380 397 353 305 267 259 345 234 256 328 238 H H H H H H H H H H W H H H H H H H H H H H H H H H 0.516 0.00 1420 A 6.65 4.96 4.49 3.63 3.38 3.38 2.97 2.97 2.94 2.64 2.49 2.47 2.46 2.45 -2.31 2.11 -1.94 1.87 1.83 1.77 1.74 -1.74 1.72 1.57 1.55 1.47 1.43 -1.34 1.32 1.27 1.26 -1.26 1.25 1.25 1.24 1.24 1.23 1.20 1.19 1.18 -1.17 1.16 -1.14 1.10 1.08 1.07 -1.00 2 2 2 2 2 2 2 1 1 2 1 2 2 1 2 2 2 1 2 1 2 2 1 2 7 1 1 3 1 1 2 2 2 2 2 2 2 2 2 1 2 1 2 2 2 1 2 S S S S S S S S S S S S S S S S P:y S S S S P:y S S S S S S S S S P:y S S S S S S S S P:y S P:z S S S P:z 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 5.519 -6.581 3.073 -6.581 3.073 5.519 -6.581 3.073 1.678 -6.581 -6.581 11.266 -6.581 -6.581 3.073 5.519 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 5.519 -6.581 5.519 3.073 3.073 -6.581 5.519 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 241 296 313 238 312 240 234 241 296 239 301 237 301 313 307 315 101 234 262 308 314 140 238 308 19 240 312 142 262 239 255 137 266 268 249 260 303 294 242 315 103 237 147 204 236 249 119 H H H H H H H H H H H H H H H H C H H H H C H H W H H C H H H C H H H H H H H H C H C H H H C 0.518 0.00 1421 A 4.15 3.08 3.07 2.68 2.64 2.59 2.43 2.24 2.08 2.05 1.83 -1.83 1.79 1.74 1.74 1.70 1.67 1.66 -1.65 1.63 1.61 1.59 1.59 1.56 -1.53 1.53 -1.52 1.50 1.45 1.44 1.33 -1.31 1.30 1.29 1.27 1.26 1.24 1.23 1.21 1.20 1.20 1.20 1.19 1.17 1.09 1.07 1.07 1.07 1.06 1.05 1.04 -1.03 1.02 1.01 2 2 1 2 2 2 2 2 1 1 2 2 2 2 2 2 1 1 2 1 1 2 2 2 2 2 2 2 2 1 1 2 1 1 7 2 7 2 2 2 1 2 2 2 1 2 2 2 2 7 2 2 1 1 S S S S S S S S S S S P:z S S S S S S P:z S S S S S P:z S P:z S S S S P:z S S S S S S S S S S S S S S S S S S S P:z S S 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 5.519 3.073 3.073 3.073 3.073 -6.581 -6.581 5.519 -6.581 -6.581 3.073 3.073 3.073 5.519 3.073 5.519 3.073 3.073 -6.581 -6.581 5.519 -6.581 -6.581 1.678 3.073 1.678 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 1.678 3.073 5.519 -6.581 -6.581 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 262 251 262 397 380 266 246 249 251 246 242 113 255 260 245 366 266 249 93 254 260 254 199 391 119 367 99 394 241 380 255 97 247 397 11 252 12 267 390 372 245 296 377 311 199 305 315 287 375 17 263 120 377 372 H H H H H H H H H H H C H H H H H H C H H H H H C H C H H H H C H H W H W H H H H H H H H H H H H W H C H H 0.524 0.00 1422 A 2.15 2.12 2.03 1.76 1.75 1.66 1.63 1.59 1.56 1.54 1.53 1.50 1.43 -1.42 1.42 1.39 1.30 1.26 1.22 1.21 1.17 1.14 1.13 1.12 1.10 1.08 1.06 1.05 2 2 2 2 2 2 2 2 2 3 2 1 1 2 1 1 2 2 2 2 1 2 2 2 2 1 2 2 S S S S S S S S S D:z2 S S S P:x S S S S S S S S S S S S S S 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -4.382 3.073 -6.581 -6.581 5.519 -6.581 -6.581 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 274 351 345 359 195 272 283 362 208 10 185 274 359 105 351 353 297 354 288 344 354 273 188 302 353 345 305 282 H H H H H H H H H W H H H C H H H H H H H H H H H H H H 0.534 0.00 1423 A 4.92 3.97 -3.45 3.33 3.27 3.25 3.19 2.73 -2.69 -2.55 2.53 -2.51 2.34 2.33 2.29 2.26 2.26 -2.21 2.21 2.20 2.16 -2.16 2.09 -1.91 1.90 1.86 1.84 1.83 1.77 1.76 -1.74 1.73 1.72 1.71 1.67 1.65 1.64 -1.53 -1.52 1.49 1.47 1.41 1.41 1.32 1.32 1.31 1.31 1.30 1.23 1.21 1.20 1.11 -1.07 1.01 1.01 2 1 2 2 2 2 2 2 2 2 2 2 2 1 2 2 1 2 1 1 2 2 2 2 2 7 1 1 2 1 2 2 1 2 2 1 1 2 2 2 2 1 1 1 2 1 1 6 2 2 1 1 2 2 2 S S P:x S S S S S P:x P:x S P:x S S S S S P:x S S S P:x S P:x S S S S S S P:x S S S S S S P:x P:x S S S S S S S S S S S S S P:x S S 3.073 -6.581 5.519 3.073 3.073 3.073 3.073 3.073 5.519 5.519 3.073 5.519 3.073 -6.581 3.073 3.073 -6.581 5.519 -6.581 -6.581 3.073 5.519 3.073 5.519 3.073 1.678 -6.581 -6.581 3.073 -6.581 5.519 3.073 -6.581 3.073 3.073 -6.581 -6.581 5.519 5.519 3.073 3.073 -6.581 -6.581 -6.581 3.073 -6.581 -6.581 -6.463 3.073 3.073 -6.581 -6.581 5.519 3.073 3.073 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 2.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 328 328 110 229 330 324 340 274 108 109 327 155 329 334 222 325 324 111 330 340 220 158 334 156 283 13 274 229 326 327 152 272 322 208 332 325 329 150 149 226 333 326 220 332 282 333 222 13 273 288 336 283 153 331 322 H H C H H H H H C C H C H H H H H C H H H C H C H W H H H H C H H H H H H C C H H H H H H H H W H H H H C H H 0.563 0.00 1424 A 4.74 4.72 4.05 3.50 3.47 3.23 2.37 1.97 1.94 -1.84 -1.76 -1.74 1.70 1.62 1.51 1.51 1.47 1.44 1.42 1.40 -1.39 1.36 1.36 1.35 1.29 1.29 1.28 1.23 1.23 1.19 1.18 1.14 1.12 1.12 1.10 1.07 1.05 1.05 1.03 1.01 2 2 2 1 2 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 1 1 2 1 1 2 2 2 2 2 2 2 S S S S S S S S S P:z P:z P:z S S S S S S S S P:z S S S S S S S S S S S S S S S S S S S 3.073 3.073 3.073 -6.581 3.073 -6.581 -6.581 -6.581 3.073 5.519 5.519 5.519 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 5.519 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 -6.581 3.073 -6.581 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 3.073 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 287 283 206 283 272 287 206 272 199 125 128 112 198 202 277 390 372 216 203 248 95 290 397 259 210 288 277 380 288 372 350 259 199 391 247 258 346 245 207 377 H H H H H H H H H C C C H H H H H H H H C H H H H H H H H H H H H H H H H H H H 0.574 0.00 1425 A 3.77 3.57 3.40 2.97 2.76 2.72 2.70 2.57 2.49 2.46 2.31 2.25 2.21 2.13 2.01 1.98 -1.89 1.89 -1.83 1.83 1.82 -1.78 1.72 1.72 -1.71 -1.70 -1.53 1.49 1.47 1.46 1.44 -1.42 1.36 1.36 1.35 1.33 -1.28 1.26 1.23 1.22 -1.18 -1.18 1.17 1.16 1.14 1.10 1.06 1.04 1.02 -1.01 2 2 7 2 2 1 2 2 2 1 2 6 1 2 1 2 2 1 2 2 2 2 2 1 2 2 2 2 7 2 1 2 2 1 1 1 2 2 2 2 2 2 2 1 3 1 1 1 2 2 S S S S S S S S S S S S S S S S P:x S P:x S S P:x S S P:x P:x P:x S S S S P:x S S S S P:x S S S P:x P:x S S D:xy S S S S P:x 3.073 3.073 1.678 3.073 3.073 -6.581 3.073 3.073 3.073 -6.581 3.073 -6.463 -6.581 3.073 -6.581 3.073 5.519 -6.581 5.519 3.073 3.073 5.519 3.073 -6.581 5.519 5.519 5.519 3.073 1.678 3.073 -6.581 5.519 3.073 -6.581 -6.581 -6.581 5.519 3.073 3.073 3.073 5.519 5.519 3.073 -6.581 -4.382 -6.581 -6.581 -6.581 3.073 5.519 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 2.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.80 1.00 1.00 1.00 0.00 0.00 350 364 10 359 355 350 185 371 342 359 351 10 364 186 355 372 107 356 105 356 346 104 347 371 167 170 106 343 5 395 372 164 382 185 351 186 165 363 361 349 161 162 341 361 19 342 347 349 387 171 H H W H H H H H H H H W H H H H C H C H H C H H C C C H W H H C H H H H C H H H C C H H W H H H H C 0.600 0.00 1426 A 3.43 2.61 2.57 2.52 2.41 2.30 2.30 2.25 2.15 2.00 1.97 1.94 1.92 1.91 1.81 1.78 1.76 1.69 -1.69 1.68 1.64 -1.61 1.58 1.57 1.55 1.54 1.52 1.50 1.46 -1.45 1.41 1.39 1.39 1.39 1.36 1.30 1.26 1.25 1.22 1.20 1.19 -1.15 1.13 1.12 1.09 1.06 1.06 1.04 1.04 2 2 2 2 2 2 2 1 2 1 2 2 2 2 2 1 2 1 2 7 1 2 2 2 1 2 1 1 1 2 2 2 1 1 1 1 2 2 2 2 2 2 6 1 1 2 2 1 1 S S S S S S S S S S S S S S S S S S P:y S S P:y S S S S S S S P:x S S S S S S S S S S S P:x S S S S S S S 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 5.519 1.678 -6.581 5.519 3.073 3.073 -6.581 3.073 -6.581 -6.581 -6.581 5.519 3.073 3.073 -6.581 -6.581 -6.581 -6.581 3.073 3.073 3.073 3.073 3.073 5.519 -6.463 -6.581 -6.581 3.073 3.073 -6.581 -6.581 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.00 1.00 0.00 0.00 1.00 1.00 350 346 216 371 186 208 342 350 355 276 363 276 286 372 287 280 280 371 94 5 355 95 206 215 372 347 186 286 346 170 364 365 208 216 206 279 356 382 400 210 395 107 5 363 356 185 290 342 347 H H H H H H H H H H H H H H H H H H C W H C H H H H H H H C H H H H H H H H H H H C W H H H H H H 0.618 0.00 1427 A 3.91 3.61 3.59 3.45 3.27 2.53 2.51 -2.38 2.20 2.18 2.17 -2.16 2.06 2.05 2.04 1.62 1.60 1.55 1.55 1.48 -1.48 1.48 1.36 1.33 -1.32 1.31 1.29 1.26 -1.26 1.25 1.24 1.20 1.17 1.14 1.13 -1.13 1.13 -1.09 1.08 1.07 1.03 1.01 1.01 1.01 1.00 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 2 1 2 2 2 1 1 2 2 2 2 2 2 2 2 7 2 2 2 2 1 2 1 2 1 2 1 2 2 S S S S S S S P:y S S S P:y S S S S S S S S P:y S S S P:z S S S S S S S S S S S S P:y S S S S S S S -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 5.519 -6.581 3.073 3.073 5.519 -6.581 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 5.519 -6.581 -6.581 3.073 5.519 3.073 3.073 3.073 3.073 3.073 3.073 1.678 3.073 3.073 3.073 3.073 -6.581 5.519 -6.581 3.073 -6.581 3.073 -6.581 3.073 3.073 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 276 288 279 276 279 208 280 94 280 271 297 96 288 291 217 275 256 291 275 283 95 208 297 309 96 198 221 247 289 226 292 19 339 266 199 207 271 132 256 216 309 334 274 229 214 H H H H H H H C H H H C H H H H H H H H C H H H C H H H H H H W H H H H H C H H H H H H H 0.623 0.00 1428 A 2.97 2.94 2.68 2.59 2.52 2.52 1.93 1.89 1.88 1.86 1.84 1.72 1.69 1.65 1.53 1.51 1.51 1.44 1.42 1.42 1.42 1.37 -1.35 1.35 1.30 1.27 1.25 1.24 1.24 1.24 1.14 1.14 1.13 1.12 1.09 -1.07 1.07 1.06 1.02 1.01 2 2 2 2 2 2 2 2 1 2 2 1 2 2 1 1 2 2 2 2 2 2 2 1 1 7 1 2 1 2 2 1 2 1 1 2 1 2 2 2 S S S S S S S S S S S S S S S S S S S S S S P:z S S S S S S S S S S S S P:z S S S S 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 5.519 -6.581 -6.581 1.678 -6.581 3.073 -6.581 3.073 3.073 -6.581 3.073 -6.581 -6.581 5.519 -6.581 3.073 3.073 3.073 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 218 339 363 192 188 227 309 320 218 297 226 339 345 358 363 309 194 302 362 371 342 225 105 227 188 18 192 221 358 364 223 297 333 302 345 104 320 334 195 229 H H H H H H H H H H H H H H H H H H H H H H C H H W H H H H H H H H H C H H H H 0.661 0.00 1429 A 5.68 4.38 4.04 3.55 3.51 2.94 2.81 2.68 2.49 2.27 2.22 2.21 1.97 1.86 1.83 1.75 1.66 -1.64 1.64 -1.54 1.54 1.50 -1.46 1.46 -1.40 -1.40 1.18 1.14 1.14 1.11 1.11 1.08 1.06 1.05 1.04 2 1 2 1 2 1 2 2 7 1 2 2 2 2 2 2 1 2 1 2 2 6 2 2 2 2 1 1 1 1 1 2 2 2 2 S S S S S S S S S S S S S S S S S P:z S S S S P:z S P:z P:z S S S S S S S S S 3.073 -6.581 3.073 -6.581 3.073 -6.581 3.073 3.073 1.678 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 5.519 -6.581 3.073 3.073 -6.463 5.519 3.073 5.519 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 3.073 3.073 3.073 3.073 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 302 302 309 309 306 306 387 305 3 305 320 399 391 310 323 388 387 103 312 308 219 3 137 312 100 102 391 320 399 323 219 318 336 392 395 H H H H H H H H W H H H H H H H H C H H H W C H C C H H H H H H H H H 0.665 0.00 1430 A 3.86 3.51 2.53 2.53 2.46 2.38 2.32 2.17 2.13 2.07 2.03 1.79 1.78 1.77 1.73 1.72 1.69 1.63 -1.57 1.51 1.49 1.49 1.46 1.31 1.25 1.18 1.18 1.17 1.15 1.14 1.12 -1.10 1.09 1.08 -1.08 1.05 1.05 1.01 2 7 7 2 1 2 2 2 2 2 6 7 2 1 6 2 2 2 2 2 1 2 1 1 2 1 2 2 2 2 7 2 1 1 2 2 2 2 S S S S S S S S S S S S S S S S S S P:z S S S S S S S S S S S S P:z S S S S S S 3.073 1.678 1.678 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 -6.463 1.678 3.073 -6.581 -6.463 3.073 3.073 3.073 5.519 3.073 -6.581 3.073 -6.581 -6.581 3.073 -6.581 3.073 3.073 3.073 3.073 1.678 5.519 -6.581 -6.581 3.073 3.073 3.073 3.073 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 1.00 2.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 391 3 19 387 391 219 320 297 389 323 3 17 369 219 19 366 399 388 180 324 297 378 387 323 337 320 306 305 221 318 11 108 389 378 304 336 233 230 H W W H H H H H H H W W H H W H H H C H H H H H H H H H H H W C H H H H H H 0.724 0.00 1431 A 4.73 4.51 3.46 2.79 2.45 1.98 1.50 1.47 1.43 1.40 1.26 1.23 1.07 1.05 1.00 3 3 3 3 3 3 3 3 3 3 3 3 1 3 5 D:xy D:x2-y2 D:xz D:xz D:z2 D:x2-y2 D:z2 D:z2 D:x2-y2 D:x2-y2 D:xy D:xy P:y D:yz P:y -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 0.094 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.00 14 10 5 19 16 7 5 14 19 15 10 20 50 19 7 W W W W W W W W W W W W O W W 0.730 0.00 1432 A 4.67 3.54 3.40 2.41 1.95 1.86 1.68 1.68 1.65 1.54 1.51 1.43 1.32 1.23 1.23 1.07 1.06 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 D:xy D:xz D:xz D:xy D:z2 D:x2-y2 D:x2-y2 D:z2 D:z2 D:yz D:x2-y2 D:yz D:yz D:x2-y2 D:xy D:yz D:xy -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 16 14 7 5 19 7 16 10 7 19 10 14 4 5 9 13 18 W W W W W W W W W W W W W W W W W 0.786 0.00 1433 A 3.13 2.19 2.04 1.79 1.71 1.70 1.67 1.66 1.63 1.52 1.45 1.41 1.37 1.34 1.29 1.28 1.24 1.22 1.10 1.08 1.04 -1.03 2 7 2 2 7 2 7 1 1 7 6 1 3 2 2 2 3 2 2 3 3 2 S S S S S S S S S S S S D:yz S S S D:yz S S D:xz D:yz P:x 3.073 1.678 3.073 3.073 1.678 3.073 1.678 -6.581 -6.581 1.678 -6.463 -6.581 -4.382 3.073 3.073 3.073 -4.382 3.073 3.073 -4.382 -4.382 5.519 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 2.00 1.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.80 0.00 211 5 273 386 15 392 8 273 211 9 15 386 8 210 388 400 17 215 213 5 18 135 H W H H W H W H H W W H W H H H W H H W W C 0.797 0.00 1434 A 4.26 3.84 3.77 3.39 2.84 2.08 1.73 1.71 1.64 1.60 1.46 1.40 1.37 1.31 1.17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 D:x2-y2 D:z2 D:x2-y2 D:z2 D:x2-y2 D:yz D:yz D:yz D:x2-y2 D:yz D:yz D:yz D:yz D:yz S -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 1.678 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 13 4 3 12 4 15 3 11 12 6 18 17 4 13 8 W W W W W W W W W W W W W W W 0.802 0.00 1435 A 4.00 4.00 3.64 3.27 2.96 2.90 2.70 2.57 2.53 1.67 1.35 1.29 1.24 1.21 1.18 1.04 3 3 3 3 3 3 3 3 3 3 2 7 3 3 2 6 D:yz D:yz D:yz D:yz D:yz D:yz D:yz D:xz D:yz D:xy S S D:z2 D:z2 S S -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 3.073 1.678 -4.382 -4.382 3.073 -6.463 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.00 0.80 0.80 0.00 2.00 15 17 11 6 8 9 18 9 20 8 210 15 6 20 211 5 W W W W W W W W W W H W W W H W 0.830 0.00 1436 A 2.48 2.42 2.14 1.95 1.54 1.45 1.44 1.28 1.27 1.27 -1.22 1.20 1.19 1.10 1.07 1.06 1.03 1.02 7 3 2 3 2 2 1 3 2 1 2 3 3 6 3 7 3 3 S D:yz S D:yz S S S D:x2-y2 S S P:z D:z2 D:yz S D:yz S D:xy D:z2 1.678 -4.382 3.073 -4.382 3.073 3.073 -6.581 -4.382 3.073 -6.581 5.519 -4.382 -4.382 -6.463 -4.382 1.678 -4.382 -4.382 0.00 0.80 0.00 0.80 0.00 0.00 1.00 0.80 0.00 1.00 0.00 0.80 0.80 2.00 0.80 0.00 0.80 0.80 8 18 227 11 218 319 218 11 236 227 156 4 3 9 13 16 16 20 W W H W H H H W H H C W W W W W W W 0.847 0.00 1437 A 2.42 2.26 2.13 1.98 1.51 1.49 1.42 1.36 1.34 1.32 1.31 1.30 1.27 1.18 1.09 1.05 1.01 1.01 7 7 6 7 2 3 3 7 3 2 3 3 3 7 3 2 2 2 S S S S S D:x2-y2 D:yz S D:x2-y2 S D:yz D:z2 D:yz S D:yz S S S 1.678 1.678 -6.463 1.678 3.073 -4.382 -4.382 1.678 -4.382 3.073 -4.382 -4.382 -4.382 1.678 -4.382 3.073 3.073 3.073 0.00 0.00 2.00 0.00 0.00 0.80 0.80 0.00 0.80 0.00 0.80 0.80 0.80 0.00 0.80 0.00 0.00 0.00 9 8 8 20 264 10 3 18 3 242 17 12 13 11 4 202 245 255 W W W W H W W W W H W W W W W H H H 0.850 0.00 1438 A 3.81 2.64 2.52 2.33 2.22 2.15 2.14 1.96 1.82 1.74 1.73 1.68 -1.61 1.58 -1.57 1.42 1.40 -1.37 1.27 1.19 1.18 1.18 1.09 1.08 -1.04 1.03 1.02 1.02 1.00 2 2 2 2 2 1 1 1 1 2 1 7 2 2 2 6 2 2 2 7 1 2 1 3 2 2 1 6 1 S S S S S S S S S S S S P:y S P:z S S P:z S S S S S D:yz P:y S S S S 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 1.678 5.519 3.073 5.519 -6.463 3.073 5.519 3.073 1.678 -6.581 3.073 -6.581 -4.382 5.519 3.073 -6.581 -6.463 -6.581 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.80 0.00 0.00 1.00 2.00 1.00 319 227 218 196 323 319 218 323 335 335 227 7 160 221 155 7 333 156 188 8 338 338 196 9 149 220 333 18 221 H H H H H H H H H H H W C H C W H C H W H H H W C H H W H 0.868 0.00 1439 A 3.28 2.86 2.36 2.19 2.18 2.14 2.12 2.08 1.93 1.83 1.79 1.75 1.75 1.74 1.72 1.55 1.55 1.50 1.35 1.33 1.23 1.22 1.20 1.19 1.17 1.16 -1.16 1.15 1.15 1.15 1.11 1.09 1.04 1.03 7 2 1 2 2 6 2 2 7 2 2 2 2 2 1 1 2 6 2 2 2 1 2 1 2 2 2 2 1 1 1 1 2 2 S S S S S S S S S S S S S S S S S S S S S S S S S S P:x S S S S S S S 1.678 3.073 -6.581 3.073 3.073 -6.463 3.073 3.073 1.678 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 -6.463 3.073 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 5.519 3.073 -6.581 -6.581 -6.581 -6.581 3.073 3.073 0.00 0.00 1.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 2.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 9 248 248 242 270 9 357 244 14 342 269 243 190 245 357 245 203 14 247 194 345 270 358 242 192 264 114 258 358 288 244 190 343 292 W H H H H W H H W H H H H H H H H W H H H H H H H H C H H H H H H H 0.902 0.00 1440 A 4.74 3.77 3.32 2.36 2.27 2.11 2.01 1.92 1.88 1.68 1.64 1.59 1.54 1.48 1.46 -1.45 1.43 1.42 1.36 1.35 1.32 1.30 1.27 1.23 1.22 1.12 1.11 -1.11 1.10 1.10 1.04 1.01 1.01 7 6 2 2 2 2 7 1 2 2 2 1 1 6 1 2 2 2 2 1 2 2 1 1 2 2 1 2 2 1 1 2 2 S S S S S S S S S S S S S S S P:x S S S S S S S S S S S P:x S S S S S 1.678 -6.463 3.073 3.073 3.073 3.073 1.678 -6.581 3.073 3.073 3.073 -6.581 -6.581 -6.463 -6.581 5.519 3.073 3.073 3.073 -6.581 3.073 3.073 -6.581 -6.581 3.073 3.073 -6.581 5.519 3.073 -6.581 -6.581 3.073 3.073 0.00 2.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 2.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 8 8 381 243 244 393 14 381 248 236 247 248 386 14 243 173 263 204 264 393 203 306 306 372 386 245 244 114 400 245 256 242 357 W W H H H H W H H H H H H W H C H H H H H H H H H H H C H H H H H 0.925 0.00 1441 A 3.27 3.19 2.64 2.60 1.80 1.72 1.72 1.72 1.54 1.49 1.43 1.41 1.30 1.22 1.19 1.12 1.12 1.11 1.10 1.09 -1.04 1.04 1.02 1.02 2 7 6 2 2 1 7 1 6 2 2 7 2 6 2 2 2 1 2 2 2 1 2 2 S S S S S S S S S S S S S S S S S S S S P:y S S S 3.073 1.678 -6.463 3.073 3.073 -6.581 1.678 -6.581 -6.463 3.073 3.073 1.678 3.073 -6.463 3.073 3.073 3.073 -6.581 3.073 3.073 5.519 -6.581 3.073 3.073 0.00 0.00 2.00 0.00 0.00 1.00 0.00 1.00 2.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 214 5 5 391 395 214 16 391 20 292 200 20 204 16 206 343 345 288 290 288 91 372 190 382 H W W H H H W H W H H W H W H H H H H H C H H H 0.928 0.00 1442 A 3.74 3.51 3.16 2.79 2.42 2.36 2.31 2.26 2.20 2.15 2.10 1.89 1.86 1.73 1.59 1.58 1.48 1.46 1.43 1.42 1.39 1.38 1.37 1.30 1.27 1.23 1.22 1.22 1.14 1.12 1.09 1.09 1.07 1.05 1.05 1.04 1.03 1.01 2 7 7 6 2 1 6 1 2 2 2 7 2 2 2 1 2 6 2 2 2 1 1 2 2 1 2 2 1 1 2 1 6 2 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 3.073 1.678 1.678 -6.463 3.073 -6.581 -6.463 -6.581 3.073 3.073 3.073 1.678 3.073 3.073 3.073 -6.581 3.073 -6.463 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 -6.581 3.073 3.073 -6.581 -6.581 3.073 -6.581 -6.463 3.073 -6.581 -6.581 -6.581 -6.581 0.00 0.00 0.00 2.00 0.00 1.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 2.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 2.00 0.00 1.00 1.00 1.00 1.00 397 20 5 20 380 397 5 380 204 396 400 11 273 212 208 273 270 11 260 366 392 371 288 399 371 204 364 288 400 208 286 364 15 263 283 396 260 212 H W W W H H W H H H H W H H H H H W H H H H H H H H H H H H H H W H H H H H 0.972 0.00 1443 A 3.16 2.49 2.23 2.13 2.10 2.07 1.73 1.55 1.51 1.37 1.34 1.29 1.26 1.23 1.23 1.19 1.18 1.16 1.13 1.13 1.12 1.10 1.09 1.04 1.03 1.03 1.02 1.01 7 6 1 2 2 2 2 2 2 7 1 1 1 2 2 7 2 6 2 2 1 2 1 2 2 1 2 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S 1.678 -6.463 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 1.678 -6.581 -6.581 -6.581 3.073 3.073 1.678 3.073 -6.463 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 -6.581 3.073 -6.581 0.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 16 16 327 327 225 366 309 324 191 11 309 268 324 214 188 12 193 11 394 388 331 259 366 345 264 345 268 225 W W H H H H H H H W H H H H H W H W H H H H H H H H H H 0.984 0.00 1444 A 3.78 3.24 2.49 2.44 2.41 2.10 2.04 2.03 1.97 1.81 1.72 1.69 1.44 1.43 1.41 1.37 1.36 1.30 1.19 1.19 1.18 1.18 -1.15 1.13 1.12 1.10 1.08 1.07 1.07 1.03 1.00 7 6 2 2 2 2 1 1 2 2 2 1 1 1 1 1 2 2 1 2 2 7 2 1 1 1 2 2 1 2 1 S S S S S S S S S S S S S S S S S S S S S S P:y S S S S S S S S 1.678 -6.463 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 -6.581 -6.581 -6.581 -6.581 -6.581 3.073 3.073 -6.581 3.073 3.073 1.678 5.519 -6.581 -6.581 -6.581 3.073 3.073 -6.581 3.073 -6.581 0.00 2.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 18 18 345 338 357 219 357 345 339 191 318 338 321 339 219 191 321 356 358 214 194 7 167 354 372 348 362 323 362 188 323 W W H H H H H H H H H H H H H H H H H H H W C H H H H H H H H 1.007 0.00 1445 A 3.68 2.57 2.55 2.43 2.31 2.27 2.22 2.13 2.12 2.07 2.04 2.02 2.01 1.99 1.92 1.92 1.84 1.83 1.77 1.75 1.74 -1.63 1.63 1.61 1.61 1.60 1.57 1.49 1.48 1.45 1.42 1.42 1.37 1.36 1.35 1.31 1.27 1.27 1.21 1.20 1.19 -1.16 1.14 1.14 1.14 1.12 1.04 1.03 2 1 2 2 2 6 7 1 2 1 2 2 2 2 2 1 1 2 1 2 1 2 2 2 1 2 1 1 2 2 1 1 2 2 1 1 2 1 2 2 1 2 1 1 1 2 1 1 S S S S S S S S S S S S S S S S S S S S S P:z S S S S S S S S S S S S S S S S S S S P:x S S S S S S 3.073 -6.581 3.073 3.073 3.073 -6.463 1.678 -6.581 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 -6.581 3.073 -6.581 5.519 3.073 3.073 -6.581 3.073 -6.581 -6.581 3.073 3.073 -6.581 -6.581 3.073 3.073 -6.581 -6.581 3.073 -6.581 3.073 3.073 -6.581 5.519 -6.581 -6.581 -6.581 3.073 -6.581 -6.581 0.00 1.00 0.00 0.00 0.00 2.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 366 288 388 264 272 6 6 275 288 388 380 270 269 394 290 366 287 287 272 382 380 134 198 259 382 275 290 269 365 399 284 259 265 214 279 394 284 264 369 292 399 91 270 198 387 395 292 369 H H H H H W W H H H H H H H H H H H H H H C H H H H H H H H H H H H H H H H H H H C H H H H H H 1.027 0.00 1446 A 3.79 3.06 2.35 2.16 2.12 2.07 2.01 1.74 1.72 1.57 1.47 1.47 1.45 1.43 1.42 1.32 1.30 1.24 1.23 1.20 1.20 -1.18 1.17 1.15 1.12 1.07 1.03 1.01 1.01 7 6 2 2 1 2 1 2 1 2 1 1 2 1 2 1 2 2 2 1 2 2 2 1 2 2 2 7 2 S S S S S S S S P:y S S S S S S S S S S S S P:x S S S S S S S 1.678 -6.463 3.073 3.073 -6.581 3.073 -6.581 3.073 -5.048 3.073 -6.581 -6.581 3.073 -6.581 3.073 -6.581 3.073 3.073 3.073 -6.581 3.073 5.519 3.073 -6.581 3.073 3.073 3.073 1.678 3.073 0.00 2.00 0.00 0.00 1.00 0.00 1.00 0.00 0.67 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 12 12 286 364 364 193 288 288 105 236 286 354 396 372 212 371 210 344 388 351 310 171 220 388 400 237 295 4 371 W W H H H H H H C H H H H H H H H H H H H C H H H H H W H 1.033 0.00 1447 A 5.06 2.79 2.69 2.53 2.51 2.34 2.27 2.26 2.06 2.02 1.84 1.81 1.62 1.46 1.43 1.33 1.32 1.31 1.30 1.23 -1.18 1.13 1.08 -1.07 1.07 1.06 1.05 -1.03 1.01 2 7 1 6 1 2 2 1 2 1 1 2 2 2 1 7 6 1 2 2 2 2 2 2 2 2 1 2 2 S S S S S S S S S S S S S S S S S P:x S S P:z S S P:z S S S P:z S 3.073 1.678 -6.581 -6.463 -6.581 3.073 3.073 -6.581 3.073 -6.581 -6.581 3.073 3.073 3.073 -6.581 1.678 -6.463 -5.048 3.073 3.073 5.519 3.073 3.073 5.519 3.073 3.073 -6.581 5.519 3.073 0.00 0.00 1.00 2.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 2.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 204 20 204 20 260 260 255 255 199 199 249 256 225 366 256 16 16 99 244 208 124 273 214 114 202 339 273 123 216 H W H W H H H H H H H H H H H W W C H H C H H C H H H C H 1.063 0.00 1448 A 8.31 6.80 4.58 4.57 4.37 -4.27 3.69 3.66 3.52 3.38 3.32 3.13 2.95 -2.93 2.90 2.68 2.57 -2.41 2.38 2.25 2.20 2.19 2.13 2.09 1.97 1.97 1.81 -1.75 1.75 1.57 -1.55 -1.42 1.32 1.31 1.26 1.20 1.13 1.02 -1.01 2 1 1 1 2 2 2 2 2 1 2 2 2 2 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 2 2 2 2 2 2 2 2 1 2 S S S S S P:y S S S S S S S P:x S P:x S P:y S S S S S S S S P:z P:x S S P:x P:z S S S S S S P:y 3.073 -6.581 -6.581 -6.581 3.073 5.519 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 5.519 -6.581 -5.048 -6.581 5.519 -6.581 -6.581 3.073 -6.581 3.073 -6.581 -6.581 3.073 -5.048 5.519 -6.581 3.073 5.519 5.519 3.073 3.073 3.073 3.073 3.073 -6.581 5.519 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.67 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.67 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 267 267 246 251 197 120 244 237 240 197 202 251 246 93 250 99 254 119 202 258 199 237 250 244 240 254 98 98 199 258 116 123 239 262 231 236 310 306 121 H H H H H C H H H H H H H C H C H C H H H H H H H H C C H H C C H H H H H H C 1.073 0.00 1449 A 3.97 3.59 3.31 3.07 2.86 2.82 -2.81 2.53 2.36 2.14 -2.09 1.97 1.97 -1.71 1.59 1.53 1.51 1.51 1.51 1.50 1.50 1.49 -1.43 1.42 1.39 1.35 1.33 1.31 1.29 1.25 1.24 1.23 -1.22 1.20 1.18 1.12 1.10 -1.09 1.08 1.06 1.05 1.00 1 2 2 2 2 1 2 1 1 1 2 2 7 2 2 1 1 1 1 2 2 6 2 1 2 1 1 1 2 2 1 2 2 2 1 2 2 2 2 2 1 2 S S S S S P:y P:x S S S P:z S S P:x S S S S S S S S P:x S S S S S S S S S P:z S S S S P:x S S S S -6.581 3.073 3.073 3.073 3.073 -5.048 5.519 -6.581 -6.581 -6.581 5.519 3.073 1.678 5.519 3.073 -6.581 -6.581 -6.581 -6.581 3.073 3.073 -6.463 5.519 -6.581 3.073 -6.581 -6.581 -6.581 3.073 3.073 -6.581 3.073 5.519 3.073 -6.581 3.073 3.073 5.519 3.073 3.073 -6.581 3.073 1.00 0.00 0.00 0.00 0.00 0.67 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 2.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 364 364 189 344 363 105 168 363 344 189 104 286 7 171 211 354 288 351 350 193 206 7 170 362 212 347 206 353 288 343 348 350 162 356 286 390 345 172 348 354 349 220 H H H H H C C H H H C H W C H H H H H H H W C H H H H H H H H H C H H H H C H H H H 1.092 0.00 1450 A 6.12 4.28 4.06 3.99 3.74 3.55 3.26 2.67 2.44 2.26 2.22 2.11 1.90 1.55 -1.51 1.46 1.42 -1.38 1.38 1.33 1.27 1.24 1.24 -1.23 1.21 1.17 1.17 1.16 1.16 1.15 1.14 1.10 1.09 1.09 1.09 1.09 1.08 -1.04 1.04 1.04 1.03 2 2 2 2 2 1 1 1 1 1 2 2 2 2 2 2 1 3 2 6 2 2 2 2 1 1 1 1 1 7 1 1 1 2 2 6 2 2 2 1 7 S S S S S S S S S S S S S S P:y S S S S S S S S P:y S S S S S S P:x S S S S S S P:x S S S 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 -6.581 -6.581 -6.581 3.073 3.073 3.073 3.073 5.519 3.073 -6.581 11.266 3.073 -6.463 3.073 3.073 3.073 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 1.678 -5.048 -6.581 -6.581 3.073 3.073 -6.463 3.073 5.519 3.073 -6.581 1.678 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 1.00 1.00 0.00 0.00 2.00 0.00 0.00 0.00 1.00 0.00 240 314 237 239 231 314 240 231 237 239 225 223 339 226 138 236 251 142 267 16 238 303 233 137 339 225 223 303 308 19 99 267 328 220 244 19 315 140 338 254 16 H H H H H H H H H H H H H H C H H C H W H H H C H H H H H W C H H H H W H C H H W 1.099 0.00 1451 A 5.05 3.70 3.11 2.96 2.93 2.36 2.18 1.94 1.90 1.79 1.73 1.59 1.55 1.53 1.46 1.44 -1.36 1.35 1.33 1.29 1.28 1.15 1.14 1.14 1.12 1.10 1.07 1.07 -1.07 1.04 2 2 2 2 1 1 2 2 1 1 1 1 7 2 1 1 2 1 2 2 1 6 2 2 2 2 6 1 2 7 S S S S S S S S S S S S S S S S P:x S S S S S S S S S S S P:x S 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 -6.581 -6.581 -6.581 -6.581 1.678 3.073 -6.581 -6.581 5.519 -6.581 3.073 3.073 -6.581 -6.463 3.073 3.073 3.073 3.073 -6.463 -6.581 5.519 1.678 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 2.00 0.00 0.00 0.00 0.00 2.00 1.00 0.00 0.00 212 286 222 223 212 286 206 220 222 206 223 324 10 396 220 288 125 326 343 395 340 10 214 340 309 288 13 251 126 13 H H H H H H H H H H H H W H H H C H H H H W H H H H W H C W 1.107 0.00 1452 A 2.71 2.53 2.42 1.58 1.49 1.41 1.34 1.25 1.24 1.20 1.20 1.13 1.12 1.07 1.06 1.05 1.03 7 2 6 1 7 2 2 2 1 2 3 2 6 2 2 2 1 S S S S S S S S S S D:xy S S S S S S 1.678 3.073 -6.463 -6.581 1.678 3.073 3.073 3.073 -6.581 3.073 -4.382 3.073 -6.463 3.073 3.073 3.073 -6.581 0.00 0.00 2.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.80 0.00 2.00 0.00 0.00 0.00 1.00 10 343 10 288 9 248 265 355 343 192 18 200 9 288 297 220 255 W H W H W H H H H H W H W H H H H 1.121 0.00 1453 A 2.43 2.41 2.28 2.07 2.05 2.03 1.90 1.74 1.74 1.70 1.69 1.47 1.46 1.44 1.34 1.28 1.25 1.25 1.20 1.13 1.12 1.10 1.10 1.06 1.06 1.03 2 7 2 2 2 1 2 2 1 1 2 6 1 1 2 2 2 7 2 1 2 2 1 6 7 1 S S S S S S S S S S S S S S S S S S S S S S S S S S 3.073 1.678 3.073 3.073 3.073 -6.581 3.073 3.073 -6.581 -6.581 3.073 -6.463 -6.581 -6.581 3.073 3.073 3.073 1.678 3.073 -6.581 3.073 3.073 -6.581 -6.463 1.678 -6.581 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 2.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 2.00 0.00 1.00 390 12 388 260 220 260 252 228 390 388 265 12 220 252 225 297 186 4 396 286 268 223 268 10 10 280 H W H H H H H H H H H W H H H H H W H H H H H W W H 1.129 0.00 1454 A 2.57 2.05 2.03 1.94 1.78 1.77 1.59 1.57 1.48 1.42 1.40 1.34 1.28 1.26 1.26 1.24 1.20 1.17 1.12 1.09 1.08 -1.06 2 7 1 2 6 2 1 2 2 2 2 6 2 7 1 1 1 1 2 1 2 2 S S S S S S S S S S S S S S S S S S S S S P:x 3.073 1.678 -6.581 3.073 -6.463 3.073 -6.581 3.073 3.073 3.073 3.073 -6.463 3.073 1.678 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 3.073 5.519 0.00 0.00 1.00 0.00 2.00 0.00 1.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 340 17 340 235 17 309 309 236 238 230 359 19 355 19 230 355 313 235 313 359 231 156 H W H H W H H H H H H W H W H H H H H H H C 1.140 0.00 1455 A 2.36 2.29 2.17 1.67 1.56 1.45 1.43 1.33 1.30 1.27 1.27 1.21 1.19 1.15 1.13 1.08 1.07 1.06 1.05 1.05 1.04 1.03 1.02 1.01 3 2 3 1 3 2 3 2 2 1 3 2 2 3 2 2 3 3 1 3 1 1 2 3 D:x2-y2 S D:x2-y2 S D:x2-y2 S D:x2-y2 S S S D:xz S S D:xy S S D:yz D:xy S D:z2 S S S D:xy -4.382 3.073 -4.382 -6.581 -4.382 3.073 -4.382 3.073 3.073 -6.581 -4.382 3.073 3.073 -4.382 3.073 3.073 -4.382 -4.382 -6.581 -4.382 -6.581 -6.581 3.073 -4.382 0.80 0.00 0.80 1.00 0.80 0.00 0.80 0.00 0.00 1.00 0.80 0.00 0.00 0.80 0.00 0.00 0.80 0.80 1.00 0.80 1.00 1.00 0.00 0.80 4 393 3 324 13 324 12 381 238 393 11 230 222 9 371 396 3 12 303 5 323 326 313 11 W H W H W H W H H H W H H W H H W W H W H H H W 1.152 0.00 1456 A 2.53 2.47 1.96 1.95 1.83 1.68 1.53 1.46 1.45 1.38 1.34 1.34 1.33 1.20 1.12 1.11 1.09 1.08 1.07 -1.06 1.04 1.03 2 2 3 2 1 2 2 1 1 2 2 1 1 2 1 2 2 2 2 2 2 2 S S D:x2-y2 S S S S S S S S S S S S S S S S P:x S S 3.073 3.073 -4.382 3.073 -6.581 3.073 3.073 -6.581 -6.581 3.073 3.073 -6.581 -6.581 3.073 -6.581 3.073 3.073 3.073 3.073 5.519 3.073 3.073 0.00 0.00 0.80 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 186 265 4 393 186 248 365 197 265 392 355 248 355 197 393 237 200 185 343 165 371 391 H H W H H H H H H H H H H H H H H H H C H H 1.160 0.00 1457 A 4.72 4.50 3.81 -2.30 2.08 1.90 1.74 1.70 1.67 1.59 1.59 1.50 1.44 1.42 1.34 1.31 1.28 1.17 1.15 -1.11 1.09 1.03 1.02 2 1 2 2 1 1 1 3 2 2 1 1 2 2 2 2 1 1 3 2 1 3 2 S S S P:x S S S D:xy S S S S S S S S S S D:x2-y2 P:z S D:xy S 3.073 -6.581 3.073 5.519 -6.581 -6.581 -6.581 -4.382 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 3.073 -6.581 -6.581 -4.382 5.519 -6.581 -4.382 3.073 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.80 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.80 0.00 1.00 0.80 0.00 252 252 200 98 254 200 268 9 245 198 198 245 268 266 202 254 266 262 6 119 260 8 186 H H H C H H H W H H H H H H H H H H W C H W H 1.183 0.00 1458 A 2.81 2.31 2.21 2.15 2.06 1.91 1.91 1.86 1.85 1.83 1.68 1.67 1.46 1.42 1.40 1.36 1.36 1.30 1.30 1.30 1.25 1.19 1.18 1.11 1.11 1.08 1.05 1.04 -1.03 1.02 1.02 2 2 2 1 1 1 7 2 2 2 2 6 1 1 2 2 2 2 6 2 1 2 1 1 2 2 1 2 2 1 2 S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:x S S 3.073 3.073 3.073 -6.581 -6.581 -6.581 1.678 3.073 3.073 3.073 3.073 -6.463 -6.581 -6.581 3.073 3.073 3.073 3.073 -6.463 3.073 -6.581 3.073 -6.581 -6.581 3.073 3.073 -6.581 3.073 5.519 -6.581 3.073 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 1.00 1.00 0.00 0.00 0.00 0.00 2.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 272 312 210 312 272 278 12 389 320 278 223 12 320 210 214 233 398 206 11 239 389 216 384 206 384 294 376 217 159 325 381 H H H H H H W H H H H W H H H H H H W H H H H H H H H H C H H 1.187 0.00 1459 A 2.92 2.78 2.47 2.29 2.13 2.13 2.10 1.72 1.66 1.56 1.49 1.42 1.41 -1.40 1.37 1.34 1.33 1.32 1.27 1.25 1.22 1.20 1.18 1.12 -1.09 1.08 1.07 -1.07 1.04 1.04 1.03 -1.00 1.00 2 2 1 2 2 1 2 2 2 1 6 2 2 2 2 7 2 1 1 2 2 2 1 2 2 1 2 2 1 2 2 2 1 S S S S S S S S S S S S S P:x S S S S S S S S S S P:y S S P:y S S S P:x S 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 3.073 -6.581 -6.463 3.073 3.073 5.519 3.073 1.678 3.073 -6.581 -6.581 3.073 3.073 3.073 -6.581 3.073 5.519 -6.581 3.073 5.519 -6.581 3.073 3.073 5.519 -6.581 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 320 343 320 356 193 356 396 223 189 343 4 191 218 159 309 4 367 325 312 332 312 359 218 325 109 396 342 161 193 361 208 167 381 H H H H H H H H H H W H H C H W H H H H H H H H C H H C H H H C H 1.203 0.00 1460 A 2.83 2.82 2.35 2.30 2.14 2.10 2.07 2.01 2.00 1.95 1.75 1.70 1.69 1.62 1.49 1.48 1.41 1.26 -1.18 1.13 1.10 1.09 -1.05 1.00 2 2 2 2 1 2 1 1 2 2 1 2 2 1 2 1 1 2 2 1 2 2 2 2 S S S S S S S S S S S S S S S S S S P:x S S S P:z S 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 -6.581 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 -6.581 -6.581 3.073 5.519 -6.581 3.073 3.073 5.519 3.073 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 392 272 238 384 286 286 272 384 312 208 392 239 212 238 210 312 208 233 125 212 294 387 179 265 H H H H H H H H H H H H H H H H H H C H H H C H 1.210 0.00 1461 A 3.26 2.56 2.41 2.28 2.20 2.02 1.94 1.79 1.76 1.70 1.67 1.65 1.60 1.59 1.57 1.43 1.42 1.37 1.34 1.33 1.32 1.29 1.28 1.25 1.22 1.21 1.12 1.08 1.07 2 2 1 2 3 2 2 1 3 2 2 2 1 1 1 2 3 1 1 2 2 2 1 2 2 1 1 2 1 S S S S D:x2-y2 S S S D:xz S S S S S S S D:x2-y2 S S S S S S S S S S S S 3.073 3.073 -6.581 3.073 -4.382 3.073 3.073 -6.581 -4.382 3.073 3.073 3.073 -6.581 -6.581 -6.581 3.073 -4.382 -6.581 -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 -6.581 -6.581 3.073 -6.581 0.00 0.00 1.00 0.00 0.80 0.00 0.00 1.00 0.80 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.80 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 228 225 312 312 6 309 239 228 8 297 314 220 297 327 225 235 4 314 309 252 200 339 252 229 245 239 220 340 245 H H H H W H H H W H H H H H H H W H H H H H H H H H H H H 1.229 0.00 1462 A 3.15 2.62 2.31 1.87 1.52 1.51 1.50 1.47 1.42 1.38 1.33 1.29 1.29 1.22 1.22 1.18 1.14 1.11 1.10 1.05 1.04 1.03 1.02 2 2 1 2 2 1 1 2 1 1 2 2 2 1 2 1 3 2 2 1 1 1 2 S S S S S S S S S S S S S S S S D:yz S S S S S S 3.073 3.073 -6.581 3.073 3.073 -6.581 -6.581 3.073 -6.581 -6.581 3.073 3.073 3.073 -6.581 3.073 -6.581 -4.382 3.073 3.073 -6.581 -6.581 -6.581 3.073 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.80 0.00 0.00 1.00 1.00 1.00 0.00 312 239 312 356 206 356 282 296 239 325 282 189 214 329 325 280 12 274 293 296 206 208 320 H H H H H H H H H H H H H H H H W H H H H H H 1.244 0.00 1463 A 2.93 2.83 2.47 2.43 2.41 2.15 2.12 1.95 1.95 1.71 1.68 1.65 -1.62 1.52 1.50 1.49 1.34 1.30 1.26 1.25 1.22 1.20 1.19 1.18 -1.16 1.14 -1.06 1.03 2 2 3 2 1 1 2 2 3 1 2 3 2 1 1 3 7 2 1 2 3 3 6 3 2 3 2 3 S S D:xy S S S S S D:x2-y2 S S D:xz P:y S S D:xy S S S S D:xy D:xy S D:x2-y2 P:x D:z2 P:z D:yz 3.073 3.073 -4.382 3.073 -6.581 -6.581 3.073 3.073 -4.382 -6.581 3.073 -4.382 5.519 -6.581 -6.581 -4.382 1.678 3.073 -6.581 3.073 -4.382 -4.382 -6.463 -4.382 5.519 -4.382 5.519 -4.382 0.00 0.00 0.80 0.00 1.00 1.00 0.00 0.00 0.80 1.00 0.00 0.80 0.00 1.00 1.00 0.80 0.00 0.00 1.00 0.00 0.80 0.80 2.00 0.80 0.00 0.80 0.00 0.80 314 293 20 235 314 305 296 312 12 293 239 18 138 296 235 9 19 311 311 305 18 12 19 11 141 16 102 13 H H W H H H H H W H H W C H H W W H H H W W W W C W C W 1.249 0.00 1464 A 6.13 5.02 3.84 -3.02 2.33 2.26 2.24 2.23 2.02 1.81 1.80 1.64 1.47 1.47 1.46 1.33 1.33 1.21 1.19 1.18 1.07 1.03 2 1 2 2 1 2 2 7 6 2 1 1 1 2 2 1 1 2 2 1 1 2 S S S P:y S S S S S S S S S S S S S S S P:z S S 3.073 -6.581 3.073 5.519 -6.581 3.073 3.073 1.678 -6.463 3.073 -6.581 -6.581 -6.581 3.073 3.073 -6.581 -6.581 3.073 3.073 -5.048 -6.581 3.073 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 2.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.67 1.00 0.00 314 314 235 138 235 233 293 19 19 356 356 305 293 296 320 233 320 309 392 100 296 206 H H H C H H H W W H H H H H H H H H H C H H 1.259 0.00 1465 A 3.95 3.88 3.63 3.38 3.36 3.29 2.96 2.94 2.59 2.32 2.30 -2.27 2.05 1.86 1.85 -1.84 -1.82 1.81 1.71 1.68 1.66 1.54 1.50 1.50 1.44 1.44 1.43 -1.41 1.39 1.38 1.37 1.35 1.21 1.16 1.14 -1.13 1.08 -1.08 1.07 1.05 1 2 2 2 2 1 1 2 1 1 1 2 1 2 2 2 2 2 2 2 2 1 1 2 2 1 2 2 1 1 2 1 2 2 1 2 1 2 2 1 S S S S S S S S S S S P:x S S S P:x P:z S S S S S S S S S S P:y S S S S S S S P:x S P:y S S -6.581 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 -6.581 -6.581 -6.581 5.519 -6.581 3.073 3.073 5.519 5.519 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 -6.581 3.073 5.519 -6.581 -6.581 3.073 -6.581 3.073 3.073 -6.581 5.519 -6.581 5.519 3.073 -6.581 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 282 189 356 392 208 208 356 282 280 189 286 129 392 193 290 112 125 274 390 280 394 274 325 286 291 290 361 134 291 390 384 287 325 343 329 167 384 161 228 361 H H H H H H H H H H H C H H H C C H H H H H H H H H H C H H H H H H H C H C H H 1.268 0.00 1466 A 2.79 1.91 1.89 1.89 1.58 1.40 1.37 1.33 1.30 1.26 1.17 1.15 1.13 1.05 1.00 3 3 3 2 2 3 2 6 3 1 1 3 2 7 1 D:xy D:x2-y2 D:xz S S D:xz S S D:x2-y2 S S D:x2-y2 S S P:x -4.382 -4.382 -4.382 3.073 3.073 -4.382 3.073 -6.463 -4.382 -6.581 -6.581 -4.382 3.073 1.678 -9.955 0.80 0.80 0.80 0.00 0.00 0.80 0.00 2.00 0.80 1.00 1.00 0.80 0.00 0.00 1.33 17 15 8 228 398 15 390 15 4 390 282 6 388 15 79 W W W H H W H W W H H W H W O 1.317 0.00 1467 A 3.73 3.67 3.65 3.65 3.32 -3.20 3.16 2.75 2.51 2.38 2.22 2.21 2.19 2.12 2.11 2.10 2.00 1.91 1.71 1.66 1.63 -1.56 1.54 1.48 1.46 1.45 1.31 1.27 -1.21 -1.21 1.17 -1.15 1.08 1.04 1.02 1.01 2 2 2 1 2 2 1 2 1 1 2 2 2 1 1 1 6 1 6 7 2 2 2 1 2 1 7 1 2 2 1 2 2 1 1 2 S S S S S P:x S S S S S S S S S S S S S S S P:x S S S S S S P:x P:y S P:x S S S S 3.073 3.073 3.073 -6.581 3.073 5.519 -6.581 3.073 -6.581 -6.581 3.073 3.073 3.073 -6.581 -6.581 -6.581 -6.463 -6.581 -6.463 1.678 3.073 5.519 3.073 -6.581 3.073 -6.581 1.678 -6.581 5.519 5.519 -6.581 5.519 3.073 -6.581 -6.581 3.073 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 2.00 1.00 2.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 190 364 359 359 188 167 356 314 364 190 350 186 318 188 314 350 18 351 17 18 356 161 233 318 351 186 17 349 163 138 302 169 293 233 330 349 H H H H H C H H H H H H H H H H W H W W H C H H H H W H C C H C H H H H