MT from job 1251 (LKU-53) GPU (test-2)
1.0
17.15000000 0.00000000 0.00000000
0.00000000 17.23575000 0.00000000
0.00000000 0.00000000 17.15000000
Si C O H
69 59 88 164
Direct
0.03992205 0.08624106 0.99523277 # 1 Si1
0.26306095 0.08594196 0.38439244 # 2 Si2
0.98391862 0.27535490 0.04009863 # 3 Si3
0.31116068 0.24034395 0.29476515 # 4 Si4
0.09912335 0.10568773 0.52508764 # 5 Si5
0.28108884 0.10478023 0.78470767 # 6 Si6
0.09558281 0.27207899 0.61877333 # 7 Si7
0.26975611 0.26914841 0.69927613 # 8 Si8
0.01771466 0.45967612 0.99160118 # 9 Si9
0.25343630 0.41569476 0.35860554 # 10 Si10
0.06787181 0.59664997 0.13007265 # 11 Si11
0.24540887 0.55322327 0.21931975 # 12 Si12
0.08628582 0.37567007 0.46280218 # 13 Si13
0.28897336 0.39868235 0.84116914 # 14 Si14
0.29645554 0.58182970 0.80816810 # 15 Si15
0.08064152 0.77267143 0.00295705 # 16 Si16
0.26194362 0.80336184 0.41135010 # 17 Si17
0.09856156 0.92608539 0.12801380 # 18 Si18
0.24110207 0.93200028 0.27124063 # 19 Si19
0.08604611 0.85093745 0.46523561 # 20 Si20
0.25847600 0.75942313 0.86225318 # 21 Si21
0.09384814 0.94366350 0.62537096 # 22 Si22
0.27100768 0.92509498 0.72160588 # 23 Si23
0.40280662 0.12265113 0.91516530 # 24 Si24
0.58209106 0.09300866 0.38142599 # 25 Si25
0.41167081 0.30508480 0.17173988 # 26 Si26
0.56827653 0.23661530 0.24960733 # 27 Si27
0.42394875 0.08479851 0.49169771 # 28 Si28
0.57614816 0.11880692 0.85246610 # 29 Si29
0.43859694 0.25281437 0.58286579 # 30 Si30
0.57182178 0.25490689 0.72519325 # 31 Si31
0.42119545 0.40804819 0.01920478 # 32 Si32
0.58220161 0.42843880 0.33000272 # 33 Si33
0.40740725 0.57638136 0.11761608 # 34 Si34
0.56796685 0.59293917 0.22672605 # 35 Si35
0.44603936 0.39958837 0.46070535 # 36 Si36
0.44552937 0.65159955 0.65996185 # 37 Si37
0.59891945 0.66314917 0.75008986 # 38 Si38
0.41910759 0.71081775 0.96831595 # 39 Si39
0.59743538 0.77238511 0.38418778 # 40 Si40
0.41512429 0.93103848 0.19439608 # 41 Si41
0.58265840 0.93197218 0.27402655 # 42 Si42
0.43570420 0.79556759 0.50253209 # 43 Si43
0.59654851 0.80394702 0.86148369 # 44 Si44
0.42908204 0.94111446 0.61833474 # 45 Si45
0.55902456 0.96224753 0.75888976 # 46 Si46
0.71952540 0.06711840 0.97485687 # 47 Si47
0.93115906 0.07662073 0.43902240 # 48 Si48
0.82043357 0.18967055 0.08687602 # 49 Si49
0.89707636 0.17446806 0.27149961 # 50 Si50
0.75311113 0.10479396 0.52261361 # 51 Si51
0.90141059 0.00873206 0.90822073 # 52 Si52
0.75966651 0.22534700 0.66672888 # 53 Si53
0.92719274 0.29249763 0.71533383 # 54 Si54
0.77353310 0.46781552 0.98924000 # 55 Si55
0.99115325 0.32176265 0.32536635 # 56 Si56
0.70758521 0.61546116 0.08973768 # 57 Si57
0.97949943 0.60102468 0.30106866 # 58 Si58
0.89187312 0.47639895 0.83928877 # 59 Si59
0.72082765 0.70794856 0.64709069 # 60 Si60
0.87050413 0.65709321 0.75462988 # 61 Si61
0.73641501 0.79142984 0.98134324 # 62 Si62
0.93508048 0.76246680 0.39653755 # 63 Si63
0.69700645 0.94812983 0.11762263 # 64 Si64
0.83730768 0.78233936 0.25132969 # 65 Si65
0.76835013 0.77299808 0.49505728 # 66 Si66
0.91334934 0.77451430 0.89075639 # 67 Si67
0.79545721 0.91967768 0.62279963 # 68 Si68
0.94384640 0.93003564 0.74271821 # 69 Si69
0.07995054 0.03305615 0.09057894 # 70 C1
0.05278385 0.19913580 0.00099778 # 71 C2
0.23540213 0.31655832 0.31358731 # 72 C3
0.18808080 0.12495176 0.45906671 # 73 C4
0.33947005 0.29270056 0.61725506 # 74 C5
0.99423963 0.53149712 0.07334115 # 75 C6
0.16226332 0.53728684 0.14569379 # 76 C7
0.16514021 0.44111366 0.42378815 # 77 C8
0.99975762 0.48918248 0.53534763 # 78 C9
0.23297059 0.67392051 0.79053664 # 79 C10
0.37621677 0.59042701 0.72568626 # 80 C11
0.98851969 0.49590451 0.89103288 # 81 C12
0.08471821 0.70146385 0.09058638 # 82 C13
0.28114991 0.86350624 0.81634521 # 83 C14
0.18353770 0.89428868 0.66298493 # 84 C15
0.17782606 0.75692913 0.94734672 # 85 C16
0.61156484 0.33594213 0.27527344 # 86 C17
0.67220591 0.28896733 0.68396159 # 87 C18
0.49974698 0.17022105 0.90945574 # 88 C19
0.59243811 0.66835507 0.32471583 # 89 C20
0.33957077 0.42419784 0.43150175 # 90 C21
0.37952415 0.39354408 0.91187497 # 91 C22
0.40237929 0.71515618 0.57524785 # 92 C23
0.51448162 0.75122942 0.90674150 # 93 C24
0.92434627 0.08399199 0.32748714 # 94 C25
0.89197270 0.14837752 0.15974922 # 95 C26
0.85574302 0.13538760 0.49128345 # 96 C27
0.67986333 0.11745249 0.43292861 # 97 C28
0.74147201 0.00748496 0.57799907 # 98 C29
0.89846541 0.36952222 0.79731876 # 99 C30
0.79210967 0.02159471 0.90660355 # 100 C31
0.68614985 0.40770757 0.44859863 # 101 C32
0.85651477 0.54813771 0.76172307 # 102 C33
0.68775272 0.69601896 0.01540421 # 103 C34
0.90953485 0.83223570 0.31809019 # 104 C35
0.73747622 0.85406275 0.07479033 # 105 C36
0.95661097 0.83877580 0.80660985 # 106 C37
0.39733499 0.24295441 0.35880690 # 107 C38
0.20305870 0.12341956 0.85673876 # 108 C39
0.20074004 0.37322812 0.89907690 # 109 C40
0.27580958 0.57159643 0.91688808 # 110 C41
0.08119281 0.92222557 0.38378932 # 111 C42
0.41401358 0.39806922 0.22514965 # 112 C43
0.44654366 0.61124405 0.92534664 # 113 C44
0.43272745 0.92420229 0.09043444 # 114 C45
0.90828872 0.97518484 0.47078547 # 115 C46
0.76271353 0.27696732 0.10838249 # 116 C47
0.92794971 0.93296872 0.98125534 # 117 C48
0.77885297 0.15170922 0.74462264 # 118 C49
0.03281259 0.38430183 0.24725025 # 119 C50
0.88637648 0.54796125 0.28460094 # 120 C51
0.64482071 0.78565680 0.62864194 # 121 C52
0.88868408 0.75921208 0.15775266 # 122 C53
0.74967210 0.89028787 0.71724302 # 123 C54
0.25811169 0.69725441 0.39362767 # 124 C55
0.47498449 0.47857822 0.52845681 # 125 C56
0.77317052 0.99268327 0.18139467 # 126 C57
0.80232450 0.22021434 0.29881332 # 127 C58
0.66554994 0.40255600 0.89571310 # 128 C59
0.27255336 0.15307942 0.31589425 # 129 O1
0.33738530 0.24920796 0.20108769 # 130 O2
0.02123677 0.09932479 0.46917420 # 131 O3
0.10616091 0.03034170 0.58473363 # 132 O4
0.27877373 0.17583026 0.72049899 # 133 O5
0.08950327 0.18329377 0.58261199 # 134 O6
0.29085429 0.32755960 0.77306609 # 135 O7
0.17451272 0.28045815 0.67362665 # 136 O8
0.95253957 0.08136339 0.95123301 # 137 O9
0.98102187 0.36525309 0.00588607 # 138 O10
0.25247395 0.48219995 0.28601648 # 139 O11
0.32876116 0.56509537 0.17359114 # 140 O12
0.05631494 0.31215947 0.39633326 # 141 O13
0.10946598 0.33177886 0.54433705 # 142 O14
0.27987037 0.48335886 0.79245732 # 143 O15
0.00582144 0.42871894 0.47807178 # 144 O16
0.25040197 0.85481902 0.32771341 # 145 O17
0.09698480 0.86016471 0.05567624 # 146 O18
0.23865843 0.00806515 0.32931778 # 147 O19
0.32847434 0.93646775 0.22457950 # 148 O20
0.17622857 0.92771037 0.19735726 # 149 O21
0.18077741 0.82196816 0.46407816 # 150 O22
0.01441594 0.78572464 0.44886192 # 151 O23
0.06602502 0.88542129 0.55249252 # 152 O24
0.26738252 0.01887620 0.74475929 # 153 O25
0.34624621 0.91690354 0.65962961 # 154 O26
0.99278207 0.76750988 0.95324423 # 155 O27
0.56403658 0.16833903 0.32099941 # 156 O28
0.48966252 0.25024011 0.19491292 # 157 O29
0.50428122 0.07839867 0.43690131 # 158 O30
0.34656403 0.07207498 0.43310614 # 159 O31
0.42298529 0.01779781 0.56042708 # 160 O32
0.59428125 0.16707168 0.77151918 # 161 O33
0.42126420 0.16926066 0.53525107 # 162 O34
0.53556217 0.31405310 0.78511868 # 163 O35
0.51033915 0.23955863 0.64494503 # 164 O36
0.36660934 0.10468965 0.82764465 # 165 O37
0.40113486 0.33119307 0.07866965 # 166 O38
0.57426346 0.50687133 0.27292374 # 167 O39
0.41023688 0.49114457 0.06829901 # 168 O40
0.63678024 0.60279558 0.15715547 # 169 O41
0.48333695 0.58887435 0.18048083 # 170 O42
0.50537227 0.40694237 0.38396733 # 171 O43
0.45949211 0.31720546 0.51120549 # 172 O44
0.59125514 0.58614094 0.80637283 # 173 O45
0.63393578 0.73622435 0.80049908 # 174 O46
0.66153267 0.63882985 0.67991877 # 175 O47
0.51444664 0.69240030 0.71462350 # 176 O48
0.51622418 0.40383750 0.00336707 # 177 O49
0.40102890 0.65279853 0.06334892 # 178 O50
0.59979989 0.85225449 0.32499246 # 179 O51
0.59497460 0.01211477 0.32501727 # 180 O52
0.62382376 0.93465210 0.18580842 # 181 O53
0.48510113 0.92880297 0.25470331 # 182 O54
0.51549036 0.77987906 0.44247553 # 183 O55
0.35154643 0.81797856 0.45162364 # 184 O56
0.57124204 0.88012502 0.80702646 # 185 O57
0.45693681 0.87042373 0.55889189 # 186 O58
0.54582486 0.03066578 0.82488732 # 187 O59
0.49100931 0.95442246 0.69063862 # 188 O60
0.33862783 0.73815748 0.91171159 # 189 O61
0.67926985 0.01094836 0.04419283 # 190 O62
0.77185631 0.13320594 0.02869803 # 191 O63
0.96898016 0.23799805 0.28408319 # 192 O64
0.73717604 0.17731644 0.58520532 # 193 O65
0.01239171 0.29790022 0.66413215 # 194 O66
0.84731785 0.27579474 0.66143606 # 195 O67
0.65232484 0.10503988 0.91710366 # 196 O68
0.83313019 0.43467662 0.05700819 # 197 O69
0.72700723 0.53988423 0.03171192 # 198 O70
0.95901018 0.68098530 0.35151406 # 199 O71
0.02480081 0.61570027 0.21664857 # 200 O72
0.91049826 0.35767962 0.36359956 # 201 O73
0.65474469 0.45478701 0.38767863 # 202 O74
0.89154251 0.69313203 0.84231234 # 203 O75
0.94943298 0.67377332 0.70069373 # 204 O76
0.79714844 0.70238716 0.70832521 # 205 O77
0.82407719 0.48716918 0.90966219 # 206 O78
0.71201036 0.39851510 0.96537688 # 207 O79
0.85085949 0.75461723 0.44675761 # 208 O80
0.68498273 0.77784582 0.43743714 # 209 O81
0.75673794 0.69912475 0.55679432 # 210 O82
0.78913477 0.85179184 0.54962941 # 211 O83
0.92657618 0.99623807 0.81372399 # 212 O84
0.02869424 0.94684263 0.69751922 # 213 O85
0.88454577 0.93330066 0.66469528 # 214 O86
0.82887578 0.78831118 0.94203287 # 215 O87
0.67458631 0.82728908 0.91596271 # 216 O88
0.98712972 0.28007904 0.12631610 # 217 H1
0.09606952 0.05694570 0.93688703 # 218 H2
0.22991273 0.62631653 0.26219866 # 219 H3
0.01286990 0.46663234 0.59405754 # 220 H4
0.10261208 0.44504698 0.99380573 # 221 H5
0.93958066 0.51121264 0.53452564 # 222 H6
0.40791675 0.04701503 0.95890862 # 223 H7
0.34658239 0.17312597 0.95922039 # 224 H8
0.62533782 0.19985345 0.19497886 # 225 H9
0.48756689 0.58955568 0.61702883 # 226 H10
0.41143479 0.77902962 0.02456911 # 227 H11
0.62980667 0.98322640 0.71527341 # 228 H12
0.89699116 0.24075538 0.02745406 # 229 H13
0.94033531 0.22202703 0.76464419 # 230 H14
0.03562630 0.55696544 0.35082570 # 231 H15
0.77840545 0.62752553 0.13820117 # 232 H16
0.70911199 0.44659218 0.49415663 # 233 H17
0.73463585 0.37160700 0.42648531 # 234 H18
0.76806092 0.83380174 0.24020342 # 235 H19
0.03279566 0.90592106 0.18089000 # 236 H20
0.80544497 0.70940868 0.28645808 # 237 H21
0.05342613 0.05915265 0.14339185 # 238 H22
0.10919823 0.21244638 0.02938363 # 239 H23
0.19061114 0.28952855 0.35095287 # 240 H24
0.16381967 0.17498818 0.42601280 # 241 H25
0.35036986 0.35589476 0.62423295 # 242 H26
0.94727230 0.57031822 0.05249358 # 243 H27
0.14131112 0.47672500 0.15294596 # 244 H28
0.13117602 0.48370176 0.38913529 # 245 H29
0.17037145 0.66193993 0.80009104 # 246 H30
0.33935939 0.56070258 0.68115882 # 247 H31
0.03549057 0.47697840 0.85113041 # 248 H32
0.05003839 0.73413293 0.13398969 # 249 H33
0.34376995 0.86807136 0.83154356 # 250 H34
0.15875799 0.84349080 0.69412657 # 251 H35
0.18116811 0.69283337 0.95602243 # 252 H36
0.62717740 0.35579169 0.21572488 # 253 H37
0.66025050 0.32012838 0.62883270 # 254 H38
0.49400449 0.22768059 0.88003680 # 255 H39
0.65369729 0.64870408 0.33100963 # 256 H40
0.34263209 0.48861259 0.43796895 # 257 H41
0.39811159 0.33206916 0.90347984 # 258 H42
0.37544326 0.66838195 0.53962044 # 259 H43
0.54826108 0.69668581 0.91342894 # 260 H44
0.98094527 0.06376879 0.30411488 # 261 H45
0.88760453 0.08456733 0.15601562 # 262 H46
0.85036919 0.19526704 0.46846526 # 263 H47
0.72006322 0.10565212 0.38367163 # 264 H48
0.69821806 0.97522481 0.54245994 # 265 H49
0.92856201 0.34021908 0.84658485 # 266 H50
0.77969102 0.05295717 0.85180682 # 267 H51
0.79288480 0.53725005 0.76189140 # 268 H52
0.67590502 0.66240281 0.96164699 # 269 H53
0.88399261 0.88561902 0.34247089 # 270 H54
0.72373722 0.80994153 0.11964766 # 271 H55
0.97386153 0.79078066 0.76706234 # 272 H56
0.13861231 0.06066601 0.08823061 # 273 H57
0.06145994 0.21256148 0.93847424 # 274 H58
0.20592923 0.32789334 0.25752857 # 275 H59
0.22932325 0.15238017 0.50065755 # 276 H60
0.30534056 0.28808745 0.56262901 # 277 H61
0.96639449 0.49758138 0.12053087 # 278 H62
0.19104280 0.53741790 0.08785253 # 279 H63
0.18748941 0.47525326 0.47368100 # 280 H64
0.23851370 0.69486446 0.72999501 # 281 H65
0.41862455 0.54396832 0.74071118 # 282 H66
0.99400964 0.56006070 0.89559999 # 283 H67
0.14564286 0.71280316 0.10924797 # 284 H68
0.25247859 0.90253927 0.85928082 # 285 H69
0.20946125 0.86900333 0.60966273 # 286 H70
0.21556114 0.77904883 0.99513232 # 287 H71
0.66858289 0.32166658 0.30201308 # 288 H72
0.68790660 0.33491086 0.72631828 # 289 H73
0.51951956 0.18065345 0.96974586 # 290 H74
0.56116712 0.63317126 0.36889543 # 291 H75
0.30867030 0.40657438 0.48561109 # 292 H76
0.42554090 0.42583812 0.88001275 # 293 H77
0.35183701 0.74753060 0.59936828 # 294 H78
0.48345860 0.74057588 0.85072026 # 295 H79
0.88200721 0.03809923 0.31121173 # 296 H80
0.95128653 0.16189728 0.13863674 # 297 H81
0.88190877 0.14382270 0.54979005 # 298 H82
0.67634549 0.18204353 0.43348549 # 299 H83
0.70655104 0.02821416 0.62829877 # 300 H84
0.83738546 0.34850699 0.80266634 # 301 H85
0.77087358 0.96161705 0.89522006 # 302 H86
0.87696992 0.52609811 0.70472816 # 303 H87
0.63054697 0.72184482 0.03109491 # 304 H88
0.96084886 0.84882394 0.28332684 # 305 H89
0.80007630 0.86564638 0.08504214 # 306 H90
0.01256832 0.85710101 0.83327538 # 307 H91
0.37873498 0.24464112 0.41989364 # 308 H92
0.43063629 0.18901841 0.35083804 # 309 H93
0.43719123 0.29178776 0.34909186 # 310 H94
0.20875756 0.18246358 0.88108764 # 311 H95
0.14538021 0.11808282 0.82927852 # 312 H96
0.20625456 0.08153492 0.90502053 # 313 H97
0.19525777 0.41104625 0.95023696 # 314 H98
0.14675018 0.37613889 0.86459916 # 315 H99
0.20802753 0.31303834 0.92029044 # 316 H100
0.30143579 0.51965402 0.94384715 # 317 H101
0.28715739 0.62168271 0.95439660 # 318 H102
0.21198078 0.56191257 0.91440722 # 319 H103
0.02295232 0.94549434 0.37291838 # 320 H104
0.12096929 0.97122434 0.39358657 # 321 H105
0.09939322 0.89174929 0.33031621 # 322 H106
0.36359209 0.43281883 0.20729354 # 323 H107
0.41322686 0.39281937 0.28859855 # 324 H108
0.46591718 0.43182197 0.20879578 # 325 H109
0.40659360 0.56479169 0.94161534 # 326 H110
0.45349095 0.61269837 0.86178172 # 327 H111
0.50374632 0.59457084 0.94931439 # 328 H112
0.42214363 0.86255734 0.07061210 # 329 H113
0.39243054 0.96203744 0.05797829 # 330 H114
0.49338189 0.93966698 0.07711513 # 331 H115
0.94410729 0.92809540 0.44773817 # 332 H116
0.91466738 0.97338613 0.53458596 # 333 H117
0.84706900 0.96194378 0.45705943 # 334 H118
0.71400741 0.25716036 0.14544185 # 335 H119
0.79537803 0.32265080 0.13892502 # 336 H120
0.73782078 0.30180822 0.05467889 # 337 H121
0.98978221 0.91697894 0.97918266 # 338 H122
0.89236330 0.88036304 0.98269537 # 339 H123
0.91835938 0.96258522 0.03757572 # 340 H124
0.83274754 0.11881426 0.73340522 # 341 H125
0.78456866 0.18034282 0.80179454 # 342 H126
0.72909914 0.11155861 0.74780404 # 343 H127
0.05484168 0.43958363 0.27097216 # 344 H128
0.08134543 0.35450022 0.21782228 # 345 H129
0.98812618 0.39785420 0.20338484 # 346 H130
0.85017476 0.57784817 0.24090715 # 347 H131
0.89631050 0.48798931 0.26446608 # 348 H132
0.85255382 0.54465871 0.33902314 # 349 H133
0.66255068 0.83838188 0.59789926 # 350 H134
0.60626012 0.75315470 0.58868853 # 351 H135
0.60926685 0.80226865 0.67877001 # 352 H136
0.91540884 0.81161651 0.13219483 # 353 H137
0.93572498 0.71781911 0.17108169 # 354 H138
0.85114751 0.73192845 0.11382703 # 355 H139
0.78231992 0.84060475 0.74117986 # 356 H140
0.75987998 0.94041646 0.75605746 # 357 H141
0.68808174 0.87651018 0.71976338 # 358 H142
0.20257785 0.67961425 0.36728059 # 359 H143
0.30593318 0.67651893 0.35651506 # 360 H144
0.26275274 0.66820701 0.45071664 # 361 H145
0.53505979 0.47002032 0.54921357 # 362 H146
0.47196648 0.53604943 0.50027462 # 363 H147
0.43705065 0.47961064 0.58007937 # 364 H148
0.77901292 0.95881243 0.23541316 # 365 H149
0.83017992 0.99274556 0.15229088 # 366 H150
0.75708752 0.05272837 0.19707349 # 367 H151
0.79790908 0.23040356 0.36174224 # 368 H152
0.79790027 0.27740920 0.27025764 # 369 H153
0.75231557 0.18461010 0.28020137 # 370 H154
0.92269855 0.38989752 0.40948312 # 371 H155
0.64191692 0.36928817 0.47527261 # 372 H156
0.03949220 0.53792532 0.52191406 # 373 H157
0.93990988 0.69170054 0.64783612 # 374 H158
0.59037889 0.53507823 0.78187465 # 375 H159
0.53245587 0.37531453 0.95710257 # 376 H160
0.87649963 0.40358422 0.03713715 # 377 H161
0.62229066 0.44974496 0.90017826 # 378 H162
0.70254385 0.41319365 0.84419124 # 379 H163
0.63511580 0.34691802 0.88667160 # 380 H164