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0.85197411 0.91691591 0.82550204 0.64802589 M6_341_700_noD2_0.05_e4_accurate 1 10.691866 0.000000 0.187782 5.345933 3.893222 0.093891 -3.518860 0.000000 25.269023 Mg S O H 4 4 40 48 Direct configuration= 4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.06002101 0.87995797 0.25000000 0.93997899 0.12004203 0.75000000 0.42167534 0.89517113 0.12255069 0.68315353 0.89517113 0.37744931 0.57832466 0.10482887 0.87744931 0.31684647 0.10482887 0.62255069 0.17614261 0.19333309 0.13643536 0.63052430 0.19333309 0.36356464 0.82385739 0.80666691 0.86356464 0.36947570 0.80666691 0.63643536 0.55071811 0.88181976 0.16760835 0.56746213 0.88181976 0.33239165 0.44928189 0.11818024 0.83239165 0.43253787 0.11818024 0.66760835 0.42197704 0.97851565 0.06740768 0.59950731 0.97851565 0.43259232 0.57802296 0.02148435 0.93259232 0.40049269 0.02148435 0.56740768 0.53765926 0.52004544 0.11913419 0.94229530 0.52004544 0.38086581 0.46234074 0.47995456 0.88086581 0.05770470 0.47995456 0.61913419 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0.02880916 0.40362906 0.26100899 0.56756178 0.40362906 0.23899101 -0.02880916 0.59637094 0.73899101 0.43243822 0.59637094 0.76100899 0.03928868 0.57193213 0.15286355 0.38877918 0.57193213 0.34713645 -0.03928868 0.42806787 0.84713645 0.61122082 0.42806787 0.65286355 0.75367510 0.15541655 0.15006672 0.09090835 0.15541655 0.34993328 0.24632490 0.84458345 0.84993328 0.90909165 0.84458345 0.65006672 M6_341_700_noD2_0.05_e4_accurate 1 10.333433 0.000000 0.093891 5.166716 3.743111 0.046945 -3.611498 0.000000 24.625828 Mg S O H 4 4 40 48 Direct configuration= 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.06045639 0.87908722 0.25000000 0.93954361 0.12091278 0.75000000 0.42206570 0.89417512 0.12279066 0.68375918 0.89417512 0.37720934 0.57793430 0.10582488 0.87720934 0.31624082 0.10582488 0.62279066 0.17859767 0.19049046 0.13622906 0.63091186 0.19049046 0.36377094 0.82140233 0.80950954 0.86377094 0.36908814 0.80950954 0.63622906 0.54920283 0.88211895 0.16709244 0.56867823 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0.29793774 0.44370931 0.27370232 0.20206226 0.71741162 0.72629768 0.70206226 0.55629069 0.72629768 0.79793774 0.07811086 0.43271028 0.26901259 0.48917886 0.43271028 0.23098741 -0.07811086 0.56728972 0.73098741 0.51082114 0.56728972 0.76901259 0.00194433 0.66633600 0.16097328 0.33171967 0.66633600 0.33902672 -0.00194433 0.33366400 0.83902672 0.66828033 0.33366400 0.66097328 0.79596715 0.08392150 0.15762830 0.12011135 0.08392150 0.34237170 0.20403285 0.91607850 0.84237170 0.87988865 0.91607850 0.65762830 M6_341_700_noD2_0.05_e4_accurate 1 10.149022 0.000000 0.025222 5.074511 3.661519 0.012611 -3.708281 0.000000 24.446341 Mg S O H 4 4 40 48 Direct configuration= 11 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.50000000 0.05583876 0.88832247 0.25000000 0.94416124 0.11167753 0.75000000 0.42283114 0.89167325 0.12366548 0.68549561 0.89167325 0.37633452 0.57716886 0.10832675 0.87633452 0.31450439 0.10832675 0.62366548 0.17799072 0.19161051 0.13640929 0.63039877 0.19161051 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4 40 48 Direct configuration= 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.05872195 0.88255610 0.25000000 0.94127805 0.11744390 0.75000000 0.42259001 0.89261602 0.12328012 0.68479397 0.89261602 0.37671988 0.57740999 0.10738398 0.87671988 0.31520603 0.10738398 0.62328012 0.17957145 0.18953507 0.13620591 0.63089347 0.18953507 0.36379409 0.82042855 0.81046493 0.86379409 0.36910653 0.81046493 0.63620591 0.54858355 0.88205104 0.16679581 0.56936542 0.88205104 0.33320419 0.45141645 0.11794896 0.83320419 0.43063458 0.11794896 0.66679581 0.42207998 0.97837882 0.06778123 0.59954120 0.97837882 0.43221877 0.57792002 0.02162118 0.93221877 0.40045880 0.02162118 0.56778123 0.53543950 0.52709007 0.11909017 0.93747042 0.52709007 0.38090983 0.46456050 0.47290993 0.88090983 0.06252958 0.47290993 0.61909017 0.87737741 0.41805615 0.04398179 0.70456645 0.41805615 0.45601821 0.12262259 0.58194385 0.95601821 0.29543355 0.58194385 0.54398179 0.19743450 0.67138309 0.06630942 0.13118241 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0.66199255 0.33916062 -0.00402291 0.33800745 0.83916062 0.66601546 0.33800745 0.66083938 0.79094165 0.09296056 0.15686612 0.11609780 0.09296056 0.34313388 0.20905835 0.90703944 0.84313388 0.88390220 0.90703944 0.65686612 M6_341_700_noD2_0.05_e4_accurate 1 10.172691 0.000000 0.030843 5.086345 3.658691 0.015421 -3.703250 0.000000 24.345649 Mg S O H 4 4 40 48 Direct configuration= 13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.05693446 0.88613108 0.25000000 0.94306554 0.11386892 0.75000000 0.42290134 0.89451305 0.12286116 0.68258561 0.89451305 0.37713884 0.57709866 0.10548695 0.87713884 0.31741439 0.10548695 0.62286116 0.17961560 0.18923193 0.13642935 0.63115248 0.18923193 0.36357065 0.82038440 0.81076807 0.86357065 0.36884752 0.81076807 0.63642935 0.54866298 0.88101409 0.16671801 0.57032294 0.88101409 0.33328199 0.45133702 0.11898591 0.83328199 0.42967706 0.11898591 0.66671801 0.42273616 0.97779690 0.06838260 0.59946694 0.97779690 0.43161740 0.57726384 0.02220310 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0.70290329 0.18601931 0.49178483 0.79709671 0.28989333 0.27229968 0.29930357 0.43780700 0.27229968 0.20069643 0.71010667 0.72770032 0.70069643 0.56219300 0.72770032 0.79930357 0.07056526 0.44566032 0.26807266 0.48377441 0.44566032 0.23192734 -0.07056526 0.55433968 0.73192734 0.51622559 0.55433968 0.76807266 0.00753292 0.65535431 0.16080584 0.33711277 0.65535431 0.33919416 -0.00753292 0.34464569 0.83919416 0.66288723 0.34464569 0.66080584 0.79021206 0.09644496 0.15726649 0.11334298 0.09644496 0.34273351 0.20978794 0.90355504 0.84273351 0.88665702 0.90355504 0.65726649 M6_341_700_noD2_0.05_e4_accurate 1 10.156978 0.000000 0.028909 5.078489 3.654786 0.014455 -3.702101 0.000000 24.327037 Mg S O H 4 4 40 48 Direct configuration= 14 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.05724543 0.88550915 0.25000000 0.94275457 0.11449085 0.75000000 0.42284775 0.89418303 0.12293427 0.68296922 0.89418303 0.37706573 0.57715225 0.10581697 0.87706573 0.31703078 0.10581697 0.62293427 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3.659565 0.013434 -3.721256 0.000000 24.387497 Mg S O H 4 4 40 48 Direct configuration= 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.05744074 0.88511852 0.25000000 0.94255926 0.11488148 0.75000000 0.42294498 0.89191259 0.12364711 0.68514243 0.89191259 0.37635289 0.57705502 0.10808741 0.87635289 0.31485757 0.10808741 0.62364711 0.18339030 0.18504269 0.13623903 0.63156702 0.18504269 0.36376097 0.81660970 0.81495731 0.86376097 0.36843298 0.81495731 0.63623903 0.54718167 0.88100707 0.16624732 0.57181126 0.88100707 0.33375268 0.45281833 0.11899293 0.83375268 0.42818874 0.11899293 0.66624732 0.42271011 0.97813563 0.06843872 0.59915426 0.97813563 0.43156128 0.57728989 0.02186437 0.93156128 0.40084574 0.02186437 0.56843872 0.53253357 0.53465561 0.11892061 0.93281081 0.53465561 0.38107939 0.46746643 0.46534439 0.88107939 0.06718919 0.46534439 0.61892061 0.87458830 0.43029355 0.04601239 0.69511815 0.43029355 0.45398761 0.12541170 0.56970645 0.95398761 0.30488185 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0.55611266 0.76738908 0.00782363 0.65462717 0.16062341 0.33754920 0.65462717 0.33937659 -0.00782363 0.34537283 0.83937659 0.66245080 0.34537283 0.66062341 0.78903890 0.09885657 0.15700477 0.11210454 0.09885657 0.34299523 0.21096110 0.90114343 0.84299523 0.88789546 0.90114343 0.65700477 M6_341_700_noD2_0.05_e4_accurate 1 10.173701 0.000000 0.028026 5.086850 3.656853 0.014013 -3.710386 0.000000 24.353186 Mg S O H 4 4 40 48 Direct configuration= 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.05733004 0.88533991 0.25000000 0.94266996 0.11466009 0.75000000 0.42288803 0.89319936 0.12324363 0.68391260 0.89319936 0.37675637 0.57711197 0.10680064 0.87675637 0.31608740 0.10680064 0.62324363 0.18124901 0.18744684 0.13632463 0.63130415 0.18744684 0.36367537 0.81875099 0.81255316 0.86367537 0.36869585 0.81255316 0.63632463 0.54801133 0.88111329 0.16652150 0.57087538 0.88111329 0.33347850 0.45198867 0.11888671 0.83347850 0.42912462 0.11888671 0.66652150 0.42266054 0.97800103 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0.29709553 0.81454540 0.50739594 0.20290447 0.32194134 0.49260406 0.70290447 0.18545460 0.49260406 0.79709553 0.29106984 0.27028154 0.29948917 0.43864862 0.27028154 0.20051083 0.70893016 0.72971846 0.70051083 0.56135138 0.72971846 0.79948917 0.06975670 0.44425017 0.26786875 0.48599313 0.44425017 0.23213125 -0.06975670 0.55574983 0.73213125 0.51400687 0.55574983 0.76786875 0.00731290 0.65569378 0.16073000 0.33699332 0.65569378 0.33927000 -0.00731290 0.34430622 0.83927000 0.66300668 0.34430622 0.66073000 0.78977645 0.09714623 0.15711346 0.11307732 0.09714623 0.34288654 0.21022355 0.90285377 0.84288654 0.88692268 0.90285377 0.65711346 M6_341_700_noD2_0.05_e4_accurate 1 10.170838 0.000000 0.019108 5.085419 3.653305 0.009554 -3.730696 0.000000 24.355815 Mg S O H 4 4 40 48 Direct configuration= 17 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.05787589 0.88424822 0.25000000 0.94212411 0.11575178 0.75000000 0.42261268 0.89362446 0.12320007 0.68376286 0.89362446 0.37679993 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M6_341_700_noD2_0.05_e4_accurate 1 10.171495 0.000000 0.021153 5.085747 3.654118 0.010576 -3.726039 0.000000 24.355212 Mg S O H 4 4 40 48 Direct configuration= 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.05775062 0.88449877 0.25000000 0.94224938 0.11550123 0.75000000 0.42267588 0.89352690 0.12321006 0.68379721 0.89352690 0.37678994 0.57732412 0.10647310 0.87678994 0.31620279 0.10647310 0.62321006 0.18271283 0.18585269 0.13629772 0.63143448 0.18585269 0.36370228 0.81728717 0.81414731 0.86370228 0.36856552 0.81414731 0.63629772 0.54750359 0.88093851 0.16644757 0.57155790 0.88093851 0.33355243 0.45249641 0.11906149 0.83355243 0.42844210 0.11906149 0.66644757 0.42259318 0.97794818 0.06858533 0.59945865 0.97794818 0.43141467 0.57740682 0.02205182 0.93141467 0.40054135 0.02205182 0.56858533 0.53326534 0.53258068 0.11894534 0.93415399 0.53258068 0.38105466 0.46673466 0.46741932 0.88105466 0.06584601 0.46741932 0.61894534 0.87484733 0.42910745 0.04590050 0.69604522 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0.44389946 0.23212222 -0.07016023 0.55610054 0.73212222 0.51405969 0.55610054 0.76787778 0.00733265 0.65538166 0.16051418 0.33728568 0.65538166 0.33948582 -0.00733265 0.34461834 0.83948582 0.66271432 0.34461834 0.66051418 0.78953178 0.09759703 0.15693748 0.11287119 0.09759703 0.34306252 0.21046822 0.90240297 0.84306252 0.88712881 0.90240297 0.65693748 M6_341_700_noD2_0.05_e4_accurate 1 10.168260 0.000000 0.005451 5.084130 3.648385 0.002725 -3.762453 0.000000 24.355140 Mg S O H 4 4 40 48 Direct configuration= 19 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05842237 0.88315525 0.25000000 0.94157763 0.11684475 0.75000000 0.42272870 0.89405144 0.12309033 0.68321986 0.89405144 0.37690967 0.57727130 0.10594856 0.87690967 0.31678014 0.10594856 0.62309033 0.18325683 0.18554414 0.13631759 0.63119903 0.18554414 0.36368241 0.81674317 0.81445586 0.86368241 0.36880097 0.81445586 0.63631759 0.54733586 0.88067872 0.16657972 0.57198542 0.88067872 0.33342028 0.45266414 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0.80661061 0.69345410 0.92832356 0.80661061 0.80654590 0.67760210 0.50906674 0.29758686 0.81333116 0.50906674 0.20241314 0.32239790 0.49093326 0.70241314 0.18666884 0.49093326 0.79758686 0.29150609 0.26943972 0.29986631 0.43905418 0.26943972 0.20013369 0.70849391 0.73056028 0.70013369 0.56094582 0.73056028 0.79986631 0.07065330 0.44260906 0.26781976 0.48673763 0.44260906 0.23218024 -0.07065330 0.55739094 0.73218024 0.51326237 0.55739094 0.76781976 0.00710765 0.65544894 0.16017306 0.33744341 0.65544894 0.33982694 -0.00710765 0.34455106 0.83982694 0.66255659 0.34455106 0.66017306 0.78983480 0.09711550 0.15674930 0.11304971 0.09711550 0.34325070 0.21016520 0.90288450 0.84325070 0.88695029 0.90288450 0.65674930 M6_341_700_noD2_0.05_e4_accurate 1 10.165777 0.000000 -0.006602 5.082889 3.643984 -0.003301 -3.790401 0.000000 24.355084 Mg S O H 4 4 40 48 Direct configuration= 20 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05893877 0.88212245 0.25000000 0.94106123 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0.34339510 0.20993283 0.90325467 0.84339510 0.88681250 0.90325467 0.65660490 M6_341_700_noD2_0.05_e4_accurate 1 10.165877 0.000000 -0.014675 5.082939 3.641728 -0.007337 -3.809777 0.000000 24.360583 Mg S O H 4 4 40 48 Direct configuration= 21 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05923769 0.88152461 0.25000000 0.94076231 0.11847539 0.75000000 0.42283151 0.89442477 0.12302493 0.68274373 0.89442477 0.37697507 0.57716849 0.10557523 0.87697507 0.31725627 0.10557523 0.62302493 0.18352329 0.18572831 0.13633705 0.63074840 0.18572831 0.36366295 0.81647671 0.81427169 0.86366295 0.36925160 0.81427169 0.63633705 0.54735949 0.88030903 0.16680121 0.57233148 0.88030903 0.33319879 0.45264051 0.11969097 0.83319879 0.42766852 0.11969097 0.66680121 0.42214881 0.97906588 0.06887077 0.59878531 0.97906588 0.43112923 0.57785119 0.02093412 0.93112923 0.40121469 0.02093412 0.56887077 0.53296148 0.53338862 0.11867253 0.93364990 0.53338862 0.38132747 0.46703852 0.46661138 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0.69990130 0.56073314 0.73049520 0.80009870 0.07132654 0.44084529 0.26774177 0.48782816 0.44084529 0.23225823 -0.07132654 0.55915471 0.73225823 0.51217184 0.55915471 0.76774177 0.00678133 0.65563686 0.15974745 0.33758181 0.65563686 0.34025255 -0.00678133 0.34436314 0.84025255 0.66241819 0.34436314 0.65974745 0.79013157 0.09666656 0.15649399 0.11320187 0.09666656 0.34350601 0.20986843 0.90333344 0.84350601 0.88679813 0.90333344 0.65649399 M6_341_700_noD2_0.05_e4_accurate 1 10.166178 0.000000 -0.038895 5.083089 3.634958 -0.019447 -3.867904 0.000000 24.377082 Mg S O H 4 4 40 48 Direct configuration= 22 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.06013501 0.87972999 0.25000000 0.93986499 0.12027001 0.75000000 0.42302005 0.89433498 0.12310398 0.68264498 0.89433498 0.37689602 0.57697995 0.10566502 0.87689602 0.31735502 0.10566502 0.62310398 0.18306852 0.18699315 0.13634916 0.62993833 0.18699315 0.36365084 0.81693148 0.81300685 0.86365084 0.37006167 0.81300685 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0.09049500 0.06793534 0.61265761 0.40950500 0.68059294 0.38734239 0.90950500 0.93206466 0.38734239 0.59049500 0.66153412 0.27038875 0.05128621 0.06807714 0.27038875 0.44871379 0.33846588 0.72961125 0.94871379 0.93192286 0.72961125 0.55128621 0.69676774 0.06280161 -0.00281366 0.24043065 0.06280161 0.50281366 0.30323226 0.93719839 0.00281366 0.75956935 0.93719839 0.49718634 0.72982675 0.20344368 0.30858061 0.06672957 0.20344368 0.19141939 0.27017325 0.79655632 0.69141939 0.93327043 0.79655632 0.80858061 0.67626859 0.51265406 0.29921997 0.81107735 0.51265406 0.20078003 0.32373141 0.48734594 0.70078003 0.18892265 0.48734594 0.79921997 0.29238858 0.26627215 0.30119916 0.44133927 0.26627215 0.19880084 0.70761142 0.73372785 0.69880084 0.55866073 0.73372785 0.80119916 0.07397920 0.43388618 0.26744068 0.49213462 0.43388618 0.23255932 -0.07397920 0.56611382 0.73255932 0.50786538 0.56611382 0.76744068 0.00539891 0.65686488 0.15827430 0.33773621 0.65686488 0.34172570 -0.00539891 0.34313512 0.84172570 0.66226379 0.34313512 0.65827430 0.79070644 0.09595639 0.15549666 0.11333717 0.09595639 0.34450334 0.20929356 0.90404361 0.84450334 0.88666283 0.90404361 0.65549666 M6_341_700_noD2_0.05_e4_accurate 1 10.166470 0.000000 -0.062367 5.083235 3.628398 -0.031183 -3.924237 0.000000 24.393070 Mg S O H 4 4 40 48 Direct configuration= 24 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.06100277 0.87799446 0.25000000 0.93899723 0.12200554 0.75000000 0.42320214 0.89424814 0.12318050 0.68254972 0.89424814 0.37681950 0.57679786 0.10575186 0.87681950 0.31745028 0.10575186 0.62318050 0.18262894 0.18821634 0.13636070 0.62915473 0.18821634 0.36363930 0.81737106 0.81178366 0.86363930 0.37084527 0.81178366 0.63636070 0.54825610 0.87930536 0.16751130 0.57243854 0.87930536 0.33248870 0.45174390 0.12069464 0.83248870 0.42756146 0.12069464 0.66751130 0.42153483 0.98158202 0.06873134 0.59688316 0.98158202 0.43126866 0.57846517 0.01841798 0.93126866 0.40311684 0.01841798 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0.79878974 0.29198279 0.26738781 0.30082196 0.44062940 0.26738781 0.19917804 0.70801721 0.73261219 0.69917804 0.55937060 0.73261219 0.80082196 0.07306403 0.43628793 0.26754464 0.49064804 0.43628793 0.23245536 -0.07306403 0.56371207 0.73245536 0.50935196 0.56371207 0.76754464 0.00588154 0.65644106 0.15878035 0.33767740 0.65644106 0.34121965 -0.00588154 0.34355894 0.84121965 0.66232260 0.34355894 0.65878035 0.79051267 0.09620149 0.15583866 0.11328584 0.09620149 0.34416134 0.20948733 0.90379851 0.84416134 0.88671416 0.90379851 0.65583866 M6_341_700_noD2_0.05_e4_accurate 1 10.165250 0.000000 -0.071061 5.082625 3.625727 -0.035531 -3.944650 0.000000 24.389454 Mg S O H 4 4 40 48 Direct configuration= 25 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.06111071 0.87777858 0.25000000 0.93888929 0.12222142 0.75000000 0.42286470 0.89480061 0.12311402 0.68233469 0.89480061 0.37688598 0.57713530 0.10519939 0.87688598 0.31766531 0.10519939 0.62311402 0.18224683 0.18906481 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0.72000761 0.03124312 0.69807219 0.77999239 0.14091635 0.48885518 0.28158756 0.37022848 0.48885518 0.21841244 0.85908365 0.51114482 0.71841244 0.62977152 0.51114482 0.78158756 0.91531983 0.88199290 0.18031789 0.20268727 0.88199290 0.31968211 0.08468017 0.11800710 0.81968211 0.79731273 0.11800710 0.68031789 -0.03001330 0.37163974 0.07932451 0.65837355 0.37163974 0.42067549 0.03001330 0.62836026 0.92067549 0.34162645 0.62836026 0.57932451 0.71261511 0.64365661 0.05596508 0.64372828 0.64365661 0.44403492 0.28738489 0.35634339 0.94403492 0.35627172 0.35634339 0.55596508 0.27947243 0.41688196 0.06726379 0.30364561 0.41688196 0.43273621 0.72052757 0.58311804 0.93273621 0.69635439 0.58311804 0.56726379 0.31840466 0.61415582 0.09036355 0.06743952 0.61415582 0.40963645 0.68159534 0.38584418 0.90963645 0.93256048 0.38584418 0.59036355 0.66257330 0.27006927 0.05108359 0.06735743 0.27006927 0.44891641 0.33742670 0.72993073 0.94891641 0.93264257 0.72993073 0.55108359 0.69760651 0.06141407 -0.00298279 0.24097942 0.06141407 0.50298279 0.30239349 0.93858593 0.00298279 0.75902058 0.93858593 0.49701721 0.73055904 0.20194336 0.30823695 0.06749760 0.20194336 0.19176305 0.26944096 0.79805664 0.69176305 0.93250240 0.79805664 0.80823695 0.67633567 0.51218271 0.29893207 0.81148162 0.51218271 0.20106793 0.32366433 0.48781729 0.70106793 0.18851838 0.48781729 0.79893207 0.29250202 0.26637042 0.30102344 0.44112756 0.26637042 0.19897656 0.70749798 0.73362958 0.69897656 0.55887244 0.73362958 0.80102344 0.07357597 0.43524001 0.26748310 0.49118402 0.43524001 0.23251690 -0.07357597 0.56475999 0.73251690 0.50881598 0.56475999 0.76748310 0.00594044 0.65606936 0.15855021 0.33799019 0.65606936 0.34144979 -0.00594044 0.34393064 0.84144979 0.66200981 0.34393064 0.65855021 0.79051261 0.09631877 0.15570458 0.11316862 0.09631877 0.34429542 0.20948739 0.90368123 0.84429542 0.88683138 0.90368123 0.65570458 M6_341_700_noD2_0.05_e4_accurate 1 10.165008 0.000000 -0.072791 5.082504 3.625196 -0.036396 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0.00595209 0.65599535 0.15850440 0.33805256 0.65599535 0.34149560 -0.00595209 0.34400465 0.84149560 0.66194744 0.34400465 0.65850440 0.79051254 0.09634212 0.15567790 0.11314534 0.09634212 0.34432210 0.20948746 0.90365788 0.84432210 0.88685466 0.90365788 0.65567790 M6_341_700_noD2_0.05_e4_accurate 1 10.161707 0.000000 -0.077230 5.080853 3.623375 -0.038615 -3.958137 0.000000 24.380633 Mg S O H 4 4 40 48 Direct configuration= 27 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.06088729 0.87822542 0.25000000 0.93911271 0.12177458 0.75000000 0.42271988 0.89489550 0.12314059 0.68238463 0.89489550 0.37685941 0.57728012 0.10510450 0.87685941 0.31761537 0.10510450 0.62314059 0.18191034 0.18976570 0.13616711 0.62832396 0.18976570 0.36383289 0.81808966 0.81023430 0.86383289 0.37167604 0.81023430 0.63616711 0.54894404 0.87874027 0.16766383 0.57231569 0.87874027 0.33233617 0.45105596 0.12125973 0.83233617 0.42768431 0.12125973 0.66766383 0.42144547 0.98209979 0.06908949 0.59645475 0.98209979 0.43091051 0.57855453 0.01790021 0.93091051 0.40354525 0.01790021 0.56908949 0.53393566 0.53086310 0.11793553 0.93520124 0.53086310 0.38206447 0.46606434 0.46913690 0.88206447 0.06479876 0.46913690 0.61793553 0.87160089 0.43647607 0.04668398 0.69192303 0.43647607 0.45331602 0.12839911 0.56352393 0.95331602 0.30807697 0.56352393 0.54668398 0.21020539 0.65348824 0.06796908 0.13630637 0.65348824 0.43203092 0.78979461 0.34651176 0.93203092 0.86369363 0.34651176 0.56796908 0.76208640 0.10179450 0.02177426 0.13611911 0.10179450 0.47822574 0.23791360 -0.10179450 0.97822574 0.86388089 -0.10179450 0.52177426 0.72942617 0.30181908 0.28014586 0.96875476 0.30181908 0.21985414 0.27057383 0.69818092 0.71985414 0.03124524 0.69818092 0.78014586 0.14101440 0.48849816 0.28160353 0.37048744 0.48849816 0.21839647 0.85898560 0.51150184 0.71839647 0.62951256 0.51150184 0.78160353 0.91504307 0.88212130 0.18020019 0.20283562 0.88212130 0.31979981 0.08495693 0.11787870 0.81979981 0.79716438 0.11787870 0.68020019 -0.03039165 0.37234992 0.07939841 0.65804173 0.37234992 0.42060159 0.03039165 0.62765008 0.92060159 0.34195827 0.62765008 0.57939841 0.71245094 0.64375140 0.05609180 0.64379767 0.64375140 0.44390820 0.28754906 0.35624860 0.94390820 0.35620233 0.35624860 0.55609180 0.27958847 0.41653208 0.06731995 0.30387945 0.41653208 0.43268005 0.72041153 0.58346792 0.93268005 0.69612055 0.58346792 0.56731995 0.31905938 0.61304031 0.09040739 0.06790031 0.61304031 0.40959261 0.68094062 0.38695969 0.90959261 0.93209969 0.38695969 0.59040739 0.66248164 0.26982717 0.05118714 0.06769120 0.26982717 0.44881286 0.33751836 0.73017283 0.94881286 0.93230880 0.73017283 0.55118714 0.69713333 0.06176524 -0.00301714 0.24110143 0.06176524 0.50301714 0.30286667 0.93823476 0.00301714 0.75889857 0.93823476 0.49698286 0.73009877 0.20270045 0.30835629 0.06720078 0.20270045 0.19164371 0.26990123 0.79729955 0.69164371 0.93279922 0.79729955 0.80835629 0.67597263 0.51271458 0.29900094 0.81131279 0.51271458 0.20099906 0.32402737 0.48728542 0.70099906 0.18868721 0.48728542 0.79900094 0.29262825 0.26601367 0.30111948 0.44135808 0.26601367 0.19888052 0.70737175 0.73398633 0.69888052 0.55864192 0.73398633 0.80111948 0.07387745 0.43449668 0.26739680 0.49162588 0.43449668 0.23260320 -0.07387745 0.56550332 0.73260320 0.50837412 0.56550332 0.76739680 0.00609212 0.65564536 0.15842287 0.33826252 0.65564536 0.34157713 -0.00609212 0.34435464 0.84157713 0.66173748 0.34435464 0.65842287 0.79032401 0.09679399 0.15560882 0.11288200 0.09679399 0.34439118 0.20967599 0.90320601 0.84439118 0.88711800 0.90320601 0.65560882 M6_341_700_noD2_0.05_e4_accurate 1 10.152971 0.000000 -0.088978 5.076486 3.618557 -0.044489 -3.983083 0.000000 24.359191 Mg S O H 4 4 40 48 Direct configuration= 28 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.06023879 0.87952241 0.25000000 0.93976121 0.12047759 0.75000000 0.42251451 0.89485545 0.12324591 0.68263004 0.89485545 0.37675409 0.57748549 0.10514455 0.87675409 0.31736996 0.10514455 0.62324591 0.18122059 0.19117420 0.13587838 0.62760521 0.19117420 0.36412162 0.81877941 0.80882580 0.86412162 0.37239479 0.80882580 0.63587838 0.54931835 0.87837280 0.16759313 0.57230884 0.87837280 0.33240687 0.45068165 0.12162720 0.83240687 0.42769116 0.12162720 0.66759313 0.42145325 0.98235851 0.06952393 0.59618824 0.98235851 0.43047607 0.57854675 0.01764149 0.93047607 0.40381176 0.01764149 0.56952393 0.53436961 0.53020672 0.11772058 0.93542367 0.53020672 0.38227942 0.46563039 0.46979328 0.88227942 0.06457633 0.46979328 0.61772058 0.87135208 0.43681009 0.04674050 0.69183783 0.43681009 0.45325950 0.12864792 0.56318991 0.95325950 0.30816217 0.56318991 0.54674050 0.21073713 0.65266634 0.06790874 0.13659653 0.65266634 0.43209126 0.78926287 0.34733366 0.93209126 0.86340347 0.34733366 0.56790874 0.76082413 0.10307595 0.02168241 0.13609992 0.10307595 0.47831759 0.23917587 -0.10307595 0.97831759 0.86390008 -0.10307595 0.52168241 0.73004050 0.30114537 0.28044848 0.96881412 0.30114537 0.21955152 0.26995950 0.69885463 0.71955152 0.03118588 0.69885463 0.78044848 0.14142611 0.48752617 0.28168070 0.37104772 0.48752617 0.21831930 0.85857389 0.51247383 0.71831930 0.62895228 0.51247383 0.78168070 0.91455009 0.88233545 0.17995086 0.20311446 0.88233545 0.32004914 0.08544991 0.11766455 0.82004914 0.79688554 0.11766455 0.67995086 -0.03120291 0.37383062 0.07953955 0.65737228 0.37383062 0.42046045 0.03120291 0.62616938 0.92046045 0.34262772 0.62616938 0.57953955 0.71229092 0.64374817 0.05634009 0.64396091 0.64374817 0.44365991 0.28770908 0.35625183 0.94365991 0.35603909 0.35625183 0.55634009 0.27975004 0.41608731 0.06742369 0.30416265 0.41608731 0.43257631 0.72024996 0.58391269 0.93257631 0.69583735 0.58391269 0.56742369 0.32032574 0.61086631 0.09048067 0.06880795 0.61086631 0.40951933 0.67967426 0.38913369 0.90951933 0.93119205 0.38913369 0.59048067 0.66228235 0.26955758 0.05143524 0.06816008 0.26955758 0.44856476 0.33771765 0.73044242 0.94856476 0.93183992 0.73044242 0.55143524 0.69637465 0.06237119 -0.00307351 0.24125416 0.06237119 0.50307351 0.30362535 0.93762881 0.00307351 0.75874584 0.93762881 0.49692649 0.72922263 0.20404995 0.30856705 0.06672742 0.20404995 0.19143295 0.27077737 0.79595005 0.69143295 0.93327258 0.79595005 0.80856705 0.67515477 0.51390587 0.29910825 0.81093936 0.51390587 0.20089175 0.32484523 0.48609413 0.70089175 0.18906064 0.48609413 0.79910825 0.29268868 0.26560544 0.30126757 0.44170588 0.26560544 0.19873243 0.70731132 0.73439456 0.69873243 0.55829412 0.73439456 0.80126757 0.07440568 0.43308095 0.26720074 0.49251338 0.43308095 0.23279926 -0.07440568 0.56691905 0.73279926 0.50748662 0.56691905 0.76720074 0.00646267 0.65471864 0.15820700 0.33881869 0.65471864 0.34179300 -0.00646267 0.34528136 0.84179300 0.66118131 0.34528136 0.65820700 0.78982460 0.09799049 0.15542596 0.11218491 0.09799049 0.34457404 0.21017540 0.90200951 0.84457404 0.88781509 0.90200951 0.65542596 M6_341_700_noD2_0.05_e4_accurate 1 10.150359 0.000000 -0.094005 5.075180 3.616725 -0.047002 -3.994093 0.000000 24.362132 Mg S O H 4 4 40 48 Direct configuration= 29 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05979008 0.88041984 0.25000000 0.94020992 0.11958016 0.75000000 0.42268626 0.89452084 0.12331004 0.68279290 0.89452084 0.37668996 0.57731374 0.10547916 0.87668996 0.31720710 0.10547916 0.62331004 0.18067617 0.19188581 0.13578220 0.62743801 0.19188581 0.36421780 0.81932383 0.80811419 0.86421780 0.37256199 0.80811419 0.63578220 0.54951941 0.87818400 0.16762500 0.57229660 0.87818400 0.33237500 0.45048059 0.12181600 0.83237500 0.42770340 0.12181600 0.66762500 0.42149085 0.98266935 0.06954252 0.59583980 0.98266935 0.43045748 0.57850915 0.01733065 0.93045748 0.40416020 0.01733065 0.56954252 0.53449250 0.52987237 0.11767761 0.93563513 0.52987237 0.38232239 0.46550750 0.47012763 0.88232239 0.06436487 0.47012763 0.61767761 0.87076301 0.43742450 0.04674567 0.69181249 0.43742450 0.45325433 0.12923699 0.56257550 0.95325433 0.30818751 0.56257550 0.54674567 0.21110001 0.65218871 0.06790336 0.13671127 0.65218871 0.43209664 0.78889999 0.34781129 0.93209664 0.86328873 0.34781129 0.56790336 0.76046788 0.10365790 0.02166076 0.13587422 0.10365790 0.47833924 0.23953212 -0.10365790 0.97833924 0.86412578 -0.10365790 0.52166076 0.73086746 0.30020854 0.28053074 0.96892400 0.30020854 0.21946926 0.26913254 0.69979146 0.71946926 0.03107600 0.69979146 0.78053074 0.14130431 0.48747588 0.28169262 0.37121981 0.48747588 0.21830738 0.85869569 0.51252412 0.71830738 0.62878019 0.51252412 0.78169262 0.91454122 0.88211917 0.17982938 0.20333962 0.88211917 0.32017062 0.08545878 0.11788083 0.82017062 0.79666038 0.11788083 0.67982938 -0.03141172 0.37441655 0.07964641 0.65699518 0.37441655 0.42035359 0.03141172 0.62558345 0.92035359 0.34300482 0.62558345 0.57964641 0.71241546 0.64343601 0.05643517 0.64414853 0.64343601 0.44356483 0.28758454 0.35656399 0.94356483 0.35585147 0.35656399 0.55643517 0.27976565 0.41590958 0.06745405 0.30432476 0.41590958 0.43254595 0.72023435 0.58409042 0.93254595 0.69567524 0.58409042 0.56745405 0.32084599 0.60990388 0.09047560 0.06925013 0.60990388 0.40952440 0.67915401 0.39009612 0.90952440 0.93074987 0.39009612 0.59047560 0.66226748 0.26943640 0.05156327 0.06829613 0.26943640 0.44843673 0.33773252 0.73056360 0.94843673 0.93170387 0.73056360 0.55156327 0.69587468 0.06251682 -0.00317371 0.24160850 0.06251682 0.50317371 0.30412532 0.93748318 0.00317371 0.75839150 0.93748318 0.49682629 0.72887922 0.20430326 0.30869788 0.06681751 0.20430326 0.19130212 0.27112078 0.79569674 0.69130212 0.93318249 0.79569674 0.80869788 0.67455654 0.51491701 0.29914513 0.81052645 0.51491701 0.20085487 0.32544346 0.48508299 0.70085487 0.18947355 0.48508299 0.79914513 0.29290275 0.26512793 0.30133879 0.44196933 0.26512793 0.19866121 0.70709725 0.73487207 0.69866121 0.55803067 0.73487207 0.80133879 0.07469866 0.43240589 0.26707590 0.49289545 0.43240589 0.23292410 -0.07469866 0.56759411 0.73292410 0.50710455 0.56759411 0.76707590 0.00653962 0.65457076 0.15814539 0.33888962 0.65457076 0.34185461 -0.00653962 0.34542924 0.84185461 0.66111038 0.34542924 0.65814539 0.78941941 0.09884153 0.15530995 0.11173906 0.09884153 0.34469005 0.21058059 0.90115847 0.84469005 0.88826094 0.90115847 0.65530995 M6_341_700_noD2_0.05_e4_accurate 1 10.150223 0.000000 -0.094267 5.075111 3.616629 -0.047134 -3.994668 0.000000 24.362286 Mg S O H 4 4 40 48 Direct configuration= 30 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05976665 0.88046670 0.25000000 0.94023335 0.11953330 0.75000000 0.42269523 0.89450337 0.12331338 0.68280140 0.89450337 0.37668662 0.57730477 0.10549663 0.87668662 0.31719860 0.10549663 0.62331338 0.18064774 0.19192297 0.13577718 0.62742929 0.19192297 0.36422282 0.81935226 0.80807703 0.86422282 0.37257071 0.80807703 0.63577718 0.54952991 0.87817414 0.16762666 0.57229596 0.87817414 0.33237334 0.45047009 0.12182586 0.83237334 0.42770404 0.12182586 0.66762666 0.42149281 0.98268558 0.06954349 0.59582161 0.98268558 0.43045651 0.57850719 0.01731442 0.93045651 0.40417839 0.01731442 0.56954349 0.53449891 0.52985491 0.11767537 0.93564618 0.52985491 0.38232463 0.46550109 0.47014509 0.88232463 0.06435382 0.47014509 0.61767537 0.87073226 0.43745658 0.04674594 0.69181116 0.43745658 0.45325406 0.12926774 0.56254342 0.95325406 0.30818884 0.56254342 0.54674594 0.21111896 0.65216377 0.06790308 0.13671727 0.65216377 0.43209692 0.78888104 0.34783623 0.93209692 0.86328273 0.34783623 0.56790308 0.76044928 0.10368829 0.02165963 0.13586244 0.10368829 0.47834037 0.23955072 -0.10368829 0.97834037 0.86413756 -0.10368829 0.52165963 0.73091064 0.30015962 0.28053504 0.96892974 0.30015962 0.21946496 0.26908936 0.69984038 0.71946496 0.03107026 0.69984038 0.78053504 0.14129795 0.48747326 0.28169324 0.37122879 0.48747326 0.21830676 0.85870205 0.51252674 0.71830676 0.62877121 0.51252674 0.78169324 0.91454075 0.88210787 0.17982304 0.20335138 0.88210787 0.32017696 0.08545925 0.11789213 0.82017696 0.79664862 0.11789213 0.67982304 -0.03142262 0.37444714 0.07965199 0.65697548 0.37444714 0.42034801 0.03142262 0.62555286 0.92034801 0.34302452 0.62555286 0.57965199 0.71242197 0.64341971 0.05644013 0.64415832 0.64341971 0.44355987 0.28757803 0.35658029 0.94355987 0.35584168 0.35658029 0.55644013 0.27976647 0.41590030 0.06745563 0.30433323 0.41590030 0.43254437 0.72023353 0.58409970 0.93254437 0.69566677 0.58409970 0.56745563 0.32087315 0.60985363 0.09047534 0.06927322 0.60985363 0.40952466 0.67912685 0.39014637 0.90952466 0.93072678 0.39014637 0.59047534 0.66226671 0.26943007 0.05156995 0.06830322 0.26943007 0.44843005 0.33773329 0.73056993 0.94843005 0.93169678 0.73056993 0.55156995 0.69584857 0.06252442 -0.00317895 0.24162700 0.06252442 0.50317895 0.30415143 0.93747558 0.00317895 0.75837300 0.93747558 0.49682105 0.72886130 0.20431649 0.30870470 0.06682221 0.20431649 0.19129530 0.27113870 0.79568351 0.69129530 0.93317779 0.79568351 0.80870470 0.67452531 0.51496981 0.29914706 0.81050488 0.51496981 0.20085294 0.32547469 0.48503019 0.70085294 0.18949512 0.48503019 0.79914706 0.29291393 0.26510299 0.30134251 0.44198308 0.26510299 0.19865749 0.70708607 0.73489701 0.69865749 0.55801692 0.73489701 0.80134251 0.07471395 0.43237064 0.26706938 0.49291541 0.43237064 0.23293062 -0.07471395 0.56762936 0.73293062 0.50708459 0.56762936 0.76706938 0.00654364 0.65456303 0.15814218 0.33889333 0.65456303 0.34185782 -0.00654364 0.34543697 0.84185782 0.66110667 0.34543697 0.65814218 0.78939824 0.09888597 0.15530390 0.11171579 0.09888597 0.34469610 0.21060176 0.90111403 0.84469610 0.88828421 0.90111403 0.65530390 M6_341_700_noD2_0.05_e4_accurate 1 10.147426 0.000000 -0.097582 5.073713 3.614999 -0.048791 -4.001489 0.000000 24.366050 Mg S O H 4 4 40 48 Direct configuration= 31 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05940087 0.88119826 0.25000000 0.94059913 0.11880174 0.75000000 0.42262967 0.89470087 0.12323363 0.68266946 0.89470087 0.37676637 0.57737033 0.10529913 0.87676637 0.31733054 0.10529913 0.62323363 0.18042260 0.19202380 0.13574349 0.62755361 0.19202380 0.36425651 0.81957740 0.80797620 0.86425651 0.37244639 0.80797620 0.63574349 0.54970195 0.87802529 0.16773193 0.57227276 0.87802529 0.33226807 0.45029805 0.12197471 0.83226807 0.42772724 0.12197471 0.66773193 0.42154926 0.98288188 0.06950158 0.59556885 0.98288188 0.43049842 0.57845074 0.01711812 0.93049842 0.40443115 0.01711812 0.56950158 0.53454990 0.52957322 0.11770709 0.93587688 0.52957322 0.38229291 0.46545010 0.47042678 0.88229291 0.06412312 0.47042678 0.61770709 0.87072257 0.43745006 0.04681573 0.69182737 0.43745006 0.45318427 0.12927743 0.56254994 0.95318427 0.30817263 0.56254994 0.54681573 0.21136523 0.65185328 0.06789869 0.13678149 0.65185328 0.43210131 0.78863477 0.34814672 0.93210131 0.86321851 0.34814672 0.56789869 0.76007736 0.10414199 0.02161401 0.13578065 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0.39086150 0.59045474 0.66243667 0.26911592 0.05162954 0.06844742 0.26911592 0.44837046 0.33756333 0.73088408 0.94837046 0.93155258 0.73088408 0.55162954 0.69552126 0.06270014 -0.00323400 0.24177861 0.06270014 0.50323400 0.30447874 0.93729986 0.00323400 0.75822139 0.93729986 0.49676600 0.72870100 0.20442146 0.30875243 0.06687754 0.20442146 0.19124757 0.27129900 0.79557854 0.69124757 0.93312246 0.79557854 0.80875243 0.67404333 0.51565738 0.29912891 0.81029930 0.51565738 0.20087109 0.32595667 0.48434262 0.70087109 0.18970070 0.48434262 0.79912891 0.29297454 0.26487395 0.30136541 0.44215151 0.26487395 0.19863459 0.70702546 0.73512605 0.69863459 0.55784849 0.73512605 0.80136541 0.07496172 0.43179874 0.26694057 0.49323954 0.43179874 0.23305943 -0.07496172 0.56820126 0.73305943 0.50676046 0.56820126 0.76694057 0.00661774 0.65442423 0.15808375 0.33895803 0.65442423 0.34191625 -0.00661774 0.34557577 0.84191625 0.66104197 0.34557577 0.65808375 0.78926159 0.09920664 0.15523644 0.11153177 0.09920664 0.34476356 0.21073841 0.90079336 0.84476356 0.88846823 0.90079336 0.65523644 M6_341_700_noD2_0.05_e4_accurate 1 10.145685 0.000000 -0.099646 5.072842 3.613984 -0.049823 -4.005735 0.000000 24.368393 Mg S O H 4 4 40 48 Direct configuration= 32 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05917308 0.88165383 0.25000000 0.94082692 0.11834617 0.75000000 0.42258880 0.89482386 0.12318400 0.68258734 0.89482386 0.37681600 0.57741120 0.10517614 0.87681600 0.31741266 0.10517614 0.62318400 0.18028239 0.19208659 0.13572251 0.62763102 0.19208659 0.36427749 0.81971761 0.80791341 0.86427749 0.37236898 0.80791341 0.63572251 0.54980913 0.87793260 0.16779745 0.57225828 0.87793260 0.33220255 0.45019087 0.12206740 0.83220255 0.42774172 0.12206740 0.66779745 0.42158439 0.98300413 0.06947551 0.59541148 0.98300413 0.43052449 0.57841561 0.01699587 0.93052449 0.40458852 0.01699587 0.56947551 0.53458168 0.52939779 0.11772683 0.93602053 0.52939779 0.38227317 0.46541832 0.47060221 0.88227317 0.06397947 0.47060221 0.61772683 0.87071657 0.43744599 0.04685916 0.69183744 0.43744599 0.45314084 0.12928343 0.56255401 0.95314084 0.30816256 0.56255401 0.54685916 0.21151858 0.65165992 0.06789597 0.13682150 0.65165992 0.43210403 0.78848142 0.34834008 0.93210403 0.86317850 0.34834008 0.56789597 0.75984574 0.10442453 0.02158560 0.13572973 0.10442453 0.47841440 0.24015426 -0.10442453 0.97841440 0.86427027 -0.10442453 0.52158560 0.73227278 0.29860414 0.28076520 0.96912309 0.29860414 0.21923480 0.26772722 0.70139586 0.71923480 0.03087691 0.70139586 0.78076520 0.14115909 0.48743086 0.28172906 0.37141006 0.48743086 0.21827094 0.85884091 0.51256914 0.71827094 0.62858994 0.51256914 0.78172906 0.91413251 0.88283217 0.17965971 0.20303532 0.88283217 0.32034029 0.08586749 0.11716783 0.82034029 0.79696468 0.11716783 0.67965971 -0.03185023 0.37523094 0.07967248 0.65661930 0.37523094 0.42032752 0.03185023 0.62476906 0.92032752 0.34338070 0.62476906 0.57967248 0.71195304 0.64374107 0.05656191 0.64430590 0.64374107 0.44343809 0.28804696 0.35625893 0.94343809 0.35569410 0.35625893 0.55656191 0.27974694 0.41555651 0.06746443 0.30469656 0.41555651 0.43253557 0.72025306 0.58444349 0.93253557 0.69530344 0.58444349 0.56746443 0.32155249 0.60869316 0.09044193 0.06975435 0.60869316 0.40955807 0.67844751 0.39130684 0.90955807 0.93024565 0.39130684 0.59044193 0.66254252 0.26892028 0.05166664 0.06853719 0.26892028 0.44833336 0.33745748 0.73107972 0.94833336 0.93146281 0.73107972 0.55166664 0.69531742 0.06280956 -0.00326828 0.24187302 0.06280956 0.50326828 0.30468258 0.93719044 0.00326828 0.75812698 0.93719044 0.49673172 0.72860120 0.20448683 0.30878213 0.06691197 0.20448683 0.19121787 0.27139880 0.79551317 0.69121787 0.93308803 0.79551317 0.80878213 0.67374318 0.51608555 0.29911761 0.81017127 0.51608555 0.20088239 0.32625682 0.48391445 0.70088239 0.18982873 0.48391445 0.79911761 0.29301230 0.26473131 0.30137966 0.44225639 0.26473131 0.19862034 0.70698770 0.73526869 0.69862034 0.55774361 0.73526869 0.80137966 0.07511597 0.43144260 0.26686040 0.49344143 0.43144260 0.23313960 -0.07511597 0.56855740 0.73313960 0.50655857 0.56855740 0.76686040 0.00666387 0.65433779 0.15804738 0.33899835 0.65433779 0.34195262 -0.00666387 0.34566221 0.84195262 0.66100165 0.34566221 0.65804738 0.78917646 0.09940634 0.15519446 0.11141720 0.09940634 0.34480554 0.21082354 0.90059366 0.84480554 0.88858280 0.90059366 0.65519446 M6_341_700_noD2_0.05_e4_accurate 1 10.139915 0.000000 -0.102721 5.069958 3.611470 -0.051361 -4.010819 0.000000 24.371030 Mg S O H 4 4 40 48 Direct configuration= 33 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05887906 0.88224188 0.25000000 0.94112094 0.11775812 0.75000000 0.42260830 0.89495538 0.12319686 0.68243633 0.89495538 0.37680314 0.57739170 0.10504462 0.87680314 0.31756367 0.10504462 0.62319686 0.18052129 0.19156221 0.13568153 0.62791650 0.19156221 0.36431847 0.81947871 0.80843779 0.86431847 0.37208350 0.80843779 0.63568153 0.54958701 0.87801866 0.16782615 0.57239433 0.87801866 0.33217385 0.45041299 0.12198134 0.83217385 0.42760567 0.12198134 0.66782615 0.42167420 0.98307466 0.06941830 0.59525114 0.98307466 0.43058170 0.57832580 0.01692534 0.93058170 0.40474886 0.01692534 0.56941830 0.53443893 0.52968595 0.11777473 0.93587512 0.52968595 0.38222527 0.46556107 0.47031405 0.88222527 0.06412488 0.47031405 0.61777473 0.87041857 0.43771812 0.04691672 0.69186331 0.43771812 0.45308328 0.12958143 0.56228188 0.95308328 0.30813669 0.56228188 0.54691672 0.21164077 0.65129524 0.06785691 0.13706399 0.65129524 0.43214309 0.78835923 0.34870476 0.93214309 0.86293601 0.34870476 0.56785691 0.75942139 0.10475188 0.02147565 0.13582672 0.10475188 0.47852435 0.24057861 -0.10475188 0.97852435 0.86417328 -0.10475188 0.52147565 0.73312278 0.29768519 0.28098685 0.96919203 0.29768519 0.21901315 0.26687722 0.70231481 0.71901315 0.03080797 0.70231481 0.78098685 0.14107985 0.48736420 0.28175251 0.37155595 0.48736420 0.21824749 0.85892015 0.51263580 0.71824749 0.62844405 0.51263580 0.78175251 0.91406545 0.88303901 0.17958310 0.20289554 0.88303901 0.32041690 0.08593455 0.11696099 0.82041690 0.79710446 0.11696099 0.67958310 -0.03194865 0.37558643 0.07971692 0.65636222 0.37558643 0.42028308 0.03194865 0.62441357 0.92028308 0.34363778 0.62441357 0.57971692 0.71166135 0.64387333 0.05661957 0.64446533 0.64387333 0.44338043 0.28833865 0.35612667 0.94338043 0.35553467 0.35612667 0.55661957 0.27966344 0.41545153 0.06745229 0.30488503 0.41545153 0.43254771 0.72033656 0.58454847 0.93254771 0.69511497 0.58454847 0.56745229 0.32215017 0.60788884 0.09043083 0.06996099 0.60788884 0.40956917 0.67784983 0.39211116 0.90956917 0.93003901 0.39211116 0.59043083 0.66283808 0.26839545 0.05169726 0.06876647 0.26839545 0.44830274 0.33716192 0.73160455 0.94830274 0.93123353 0.73160455 0.55169726 0.69502866 0.06317586 -0.00327036 0.24179548 0.06317586 0.50327036 0.30497134 0.93682414 0.00327036 0.75820452 0.93682414 0.49672964 0.72859423 0.20446859 0.30879460 0.06693718 0.20446859 0.19120540 0.27140577 0.79553141 0.69120540 0.93306282 0.79553141 0.80879460 0.67331627 0.51651679 0.29905984 0.81016694 0.51651679 0.20094016 0.32668373 0.48348321 0.70094016 0.18983306 0.48348321 0.79905984 0.29292972 0.26468773 0.30136714 0.44238255 0.26468773 0.19863286 0.70707028 0.73531227 0.69863286 0.55761745 0.73531227 0.80136714 0.07543856 0.43076549 0.26669891 0.49379595 0.43076549 0.23330109 -0.07543856 0.56923451 0.73330109 0.50620405 0.56923451 0.76669891 0.00658437 0.65455474 0.15799441 0.33886090 0.65455474 0.34200559 -0.00658437 0.34544526 0.84200559 0.66113910 0.34544526 0.65799441 0.78896543 0.09983059 0.15508717 0.11120398 0.09983059 0.34491283 0.21103457 0.90016941 0.84491283 0.88879602 0.90016941 0.65508717 M6_341_700_noD2_0.05_e4_accurate 1 10.139527 0.000000 -0.102929 5.069763 3.611301 -0.051464 -4.011161 0.000000 24.371208 Mg S O H 4 4 40 48 Direct configuration= 34 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05885924 0.88228151 0.25000000 0.94114076 0.11771849 0.75000000 0.42260961 0.89496424 0.12319773 0.68242615 0.89496424 0.37680227 0.57739039 0.10503576 0.87680227 0.31757385 0.10503576 0.62319773 0.18053739 0.19152687 0.13567877 0.62793574 0.19152687 0.36432123 0.81946261 0.80847313 0.86432123 0.37206426 0.80847313 0.63567877 0.54957205 0.87802446 0.16782808 0.57240350 0.87802446 0.33217192 0.45042795 0.12197554 0.83217192 0.42759650 0.12197554 0.66782808 0.42168025 0.98307942 0.06941445 0.59524034 0.98307942 0.43058555 0.57831975 0.01692058 0.93058555 0.40475966 0.01692058 0.56941445 0.53442931 0.52970537 0.11777796 0.93586532 0.52970537 0.38222204 0.46557069 0.47029463 0.88222204 0.06413468 0.47029463 0.61777796 0.87039849 0.43773646 0.04692060 0.69186505 0.43773646 0.45307940 0.12960151 0.56226354 0.95307940 0.30813495 0.56226354 0.54692060 0.21164901 0.65127066 0.06785428 0.13708034 0.65127066 0.43214572 0.78835099 0.34872934 0.93214572 0.86291966 0.34872934 0.56785428 0.75939279 0.10477395 0.02146824 0.13583326 0.10477395 0.47853176 0.24060721 -0.10477395 0.97853176 0.86416674 -0.10477395 0.52146824 0.73318008 0.29762325 0.28100178 0.96919667 0.29762325 0.21899822 0.26681992 0.70237675 0.71899822 0.03080333 0.70237675 0.78100178 0.14107451 0.48735971 0.28175408 0.37156578 0.48735971 0.21824592 0.85892549 0.51264029 0.71824592 0.62843422 0.51264029 0.78175408 0.91406093 0.88305295 0.17957794 0.20288612 0.88305295 0.32042206 0.08593907 0.11694705 0.82042206 0.79711388 0.11694705 0.67957794 -0.03195529 0.37561039 0.07971991 0.65634489 0.37561039 0.42028009 0.03195529 0.62438961 0.92028009 0.34365511 0.62438961 0.57971991 0.71164169 0.64388224 0.05662346 0.64447607 0.64388224 0.44337654 0.28835831 0.35611776 0.94337654 0.35552393 0.35611776 0.55662346 0.27965781 0.41544446 0.06745147 0.30489773 0.41544446 0.43254853 0.72034219 0.58455554 0.93254853 0.69510227 0.58455554 0.56745147 0.32219045 0.60783463 0.09043008 0.06997492 0.60783463 0.40956992 0.67780955 0.39216537 0.90956992 0.93002508 0.39216537 0.59043008 0.66285800 0.26836008 0.05169932 0.06878192 0.26836008 0.44830068 0.33714200 0.73163992 0.94830068 0.93121808 0.73163992 0.55169932 0.69500920 0.06320055 -0.00327050 0.24179025 0.06320055 0.50327050 0.30499080 0.93679945 0.00327050 0.75820975 0.93679945 0.49672950 0.72859376 0.20446736 0.30879544 0.06693888 0.20446736 0.19120456 0.27140624 0.79553264 0.69120456 0.93306112 0.79553264 0.80879544 0.67328749 0.51654586 0.29905595 0.81016665 0.51654586 0.20094405 0.32671251 0.48345414 0.70094405 0.18983335 0.48345414 0.79905595 0.29292415 0.26468479 0.30136629 0.44239105 0.26468479 0.19863371 0.70707585 0.73531521 0.69863371 0.55760895 0.73531521 0.80136629 0.07546030 0.43071986 0.26668803 0.49381985 0.43071986 0.23331197 -0.07546030 0.56928014 0.73331197 0.50618015 0.56928014 0.76668803 0.00657901 0.65456936 0.15799085 0.33885163 0.65456936 0.34200915 -0.00657901 0.34543064 0.84200915 0.66114837 0.34543064 0.65799085 0.78895121 0.09985918 0.15507994 0.11118961 0.09985918 0.34492006 0.21104879 0.90014082 0.84492006 0.88881039 0.90014082 0.65507994 M6_341_700_noD2_0.05_e4_accurate 1 10.136016 0.000000 -0.103272 5.068008 3.610326 -0.051636 -4.010581 0.000000 24.372705 Mg S O H 4 4 40 48 Direct configuration= 35 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05883489 0.88233021 0.25000000 0.94116511 0.11766979 0.75000000 0.42267002 0.89492812 0.12317530 0.68240186 0.89492812 0.37682470 0.57732998 0.10507188 0.87682470 0.31759814 0.10507188 0.62317530 0.18072661 0.19120289 0.13565440 0.62807050 0.19120289 0.36434560 0.81927339 0.80879711 0.86434560 0.37192950 0.80879711 0.63565440 0.54928202 0.87833512 0.16783281 0.57238286 0.87833512 0.33216719 0.45071798 0.12166488 0.83216719 0.42761714 0.12166488 0.66783281 0.42178203 0.98288603 0.06944859 0.59533194 0.98288603 0.43055141 0.57821797 0.01711397 0.93055141 0.40466806 0.01711397 0.56944859 0.53434654 0.52995539 0.11779686 0.93569807 0.52995539 0.38220314 0.46565346 0.47004461 0.88220314 0.06430193 0.47004461 0.61779686 0.87015546 0.43794482 0.04695858 0.69189972 0.43794482 0.45304142 0.12984454 0.56205518 0.95304142 0.30810028 0.56205518 0.54695858 0.21174966 0.65121478 0.06784961 0.13703556 0.65121478 0.43215039 0.78825034 0.34878522 0.93215039 0.86296444 0.34878522 0.56784961 0.75938320 0.10496531 0.02143679 0.13565149 0.10496531 0.47856321 0.24061680 -0.10496531 0.97856321 0.86434851 -0.10496531 0.52143679 0.73367401 0.29711970 0.28107839 0.96920629 0.29711970 0.21892161 0.26632599 0.70288030 0.71892161 0.03079371 0.70288030 0.78107839 0.14087352 0.48753631 0.28174003 0.37159017 0.48753631 0.21825997 0.85912648 0.51246369 0.71825997 0.62840983 0.51246369 0.78174003 0.91404515 0.88323389 0.17956106 0.20272095 0.88323389 0.32043894 0.08595485 0.11676611 0.82043894 0.79727905 0.11676611 0.67956106 -0.03193215 0.37573338 0.07975215 0.65619876 0.37573338 0.42024785 0.03193215 0.62426662 0.92024785 0.34380124 0.62426662 0.57975215 0.71135415 0.64405650 0.05664696 0.64458936 0.64405650 0.44335304 0.28864585 0.35594350 0.94335304 0.35541064 0.35594350 0.55664696 0.27962939 0.41520018 0.06742340 0.30517043 0.41520018 0.43257660 0.72037061 0.58479982 0.93257660 0.69482957 0.58479982 0.56742340 0.32246880 0.60739307 0.09038500 0.07013814 0.60739307 0.40961500 0.67753120 0.39260693 0.90961500 0.92986186 0.39260693 0.59038500 0.66311785 0.26786582 0.05168328 0.06901634 0.26786582 0.44831672 0.33688215 0.73213418 0.94831672 0.93098366 0.73213418 0.55168328 0.69462257 0.06347808 -0.00330500 0.24189935 0.06347808 0.50330500 0.30537743 0.93652192 0.00330500 0.75810065 0.93652192 0.49669500 0.72876404 0.20409966 0.30885397 0.06713629 0.20409966 0.19114603 0.27123596 0.79590034 0.69114603 0.93286371 0.79590034 0.80885397 0.67305453 0.51680868 0.29903190 0.81013679 0.51680868 0.20096810 0.32694547 0.48319132 0.70096810 0.18986321 0.48319132 0.79903190 0.29288866 0.26462436 0.30134676 0.44248697 0.26462436 0.19865324 0.70711134 0.73537564 0.69865324 0.55751303 0.73537564 0.80134676 0.07570924 0.43022039 0.26656697 0.49407038 0.43022039 0.23343303 -0.07570924 0.56977961 0.73343303 0.50592962 0.56977961 0.76656697 0.00646695 0.65483915 0.15794670 0.33869390 0.65483915 0.34205330 -0.00646695 0.34516085 0.84205330 0.66130610 0.34516085 0.65794670 0.78882370 0.10010371 0.15499671 0.11107259 0.10010371 0.34500329 0.21117630 0.89989629 0.84500329 0.88892741 0.89989629 0.65499671 M6_341_700_noD2_0.05_e4_accurate 1 10.135472 0.000000 -0.103325 5.067736 3.610175 -0.051662 -4.010491 0.000000 24.372938 Mg S O H 4 4 40 48 Direct configuration= 36 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05883112 0.88233776 0.25000000 0.94116888 0.11766224 0.75000000 0.42267939 0.89492252 0.12317182 0.68239809 0.89492252 0.37682818 0.57732061 0.10507748 0.87682818 0.31760191 0.10507748 0.62317182 0.18075595 0.19115266 0.13565063 0.62809139 0.19115266 0.36434937 0.81924405 0.80884734 0.86434937 0.37190861 0.80884734 0.63565063 0.54923705 0.87838328 0.16783355 0.57237966 0.87838328 0.33216645 0.45076295 0.12161672 0.83216645 0.42762034 0.12161672 0.66783355 0.42179781 0.98285605 0.06945388 0.59534614 0.98285605 0.43054612 0.57820219 0.01714395 0.93054612 0.40465386 0.01714395 0.56945388 0.53433371 0.52999415 0.11779979 0.93567214 0.52999415 0.38220021 0.46566629 0.47000585 0.88220021 0.06432786 0.47000585 0.61779979 0.87011777 0.43797713 0.04696447 0.69190510 0.43797713 0.45303553 0.12988223 0.56202287 0.95303553 0.30809490 0.56202287 0.54696447 0.21176527 0.65120612 0.06784888 0.13702862 0.65120612 0.43215112 0.78823473 0.34879388 0.93215112 0.86297138 0.34879388 0.56784888 0.75938172 0.10499498 0.02143191 0.13562330 0.10499498 0.47856809 0.24061828 -0.10499498 0.97856809 0.86437670 -0.10499498 0.52143191 0.73375060 0.29704162 0.28109026 0.96920778 0.29704162 0.21890974 0.26624940 0.70295838 0.71890974 0.03079222 0.70295838 0.78109026 0.14084236 0.48756369 0.28173785 0.37159395 0.48756369 0.21826215 0.85915764 0.51243631 0.71826215 0.62840605 0.51243631 0.78173785 0.91404271 0.88326195 0.17955844 0.20269534 0.88326195 0.32044156 0.08595729 0.11673805 0.82044156 0.79730466 0.11673805 0.67955844 -0.03192856 0.37575245 0.07975715 0.65617611 0.37575245 0.42024285 0.03192856 0.62424755 0.92024285 0.34382389 0.62424755 0.57975715 0.71130956 0.64408351 0.05665060 0.64460693 0.64408351 0.44334940 0.28869044 0.35591649 0.94334940 0.35539307 0.35591649 0.55665060 0.27962498 0.41516231 0.06741905 0.30521271 0.41516231 0.43258095 0.72037502 0.58483769 0.93258095 0.69478729 0.58483769 0.56741905 0.32251195 0.60732461 0.09037801 0.07016344 0.60732461 0.40962199 0.67748805 0.39267539 0.90962199 0.92983656 0.39267539 0.59037801 0.66315814 0.26778918 0.05168079 0.06905268 0.26778918 0.44831921 0.33684186 0.73221082 0.94831921 0.93094732 0.73221082 0.55168079 0.69456262 0.06352111 -0.00331035 0.24191627 0.06352111 0.50331035 0.30543738 0.93647889 0.00331035 0.75808373 0.93647889 0.49668965 0.72879045 0.20404265 0.30886304 0.06716690 0.20404265 0.19113696 0.27120955 0.79595735 0.69113696 0.93283310 0.79595735 0.80886304 0.67301841 0.51684943 0.29902817 0.81013216 0.51684943 0.20097183 0.32698159 0.48315057 0.70097183 0.18986784 0.48315057 0.79902817 0.29288316 0.26461499 0.30134373 0.44250184 0.26461499 0.19865627 0.70711684 0.73538501 0.69865627 0.55749816 0.73538501 0.80134373 0.07574783 0.43014295 0.26654820 0.49410922 0.43014295 0.23345180 -0.07574783 0.56985705 0.73345180 0.50589078 0.56985705 0.76654820 0.00644958 0.65488098 0.15793986 0.33866944 0.65488098 0.34206014 -0.00644958 0.34511902 0.84206014 0.66133056 0.34511902 0.65793986 0.78880394 0.10014162 0.15498381 0.11105444 0.10014162 0.34501619 0.21119606 0.89985838 0.84501619 0.88894556 0.89985838 0.65498381 M6_341_700_noD2_0.05_e4_accurate 1 10.132796 0.000000 -0.102958 5.066398 3.610074 -0.051479 -4.008522 0.000000 24.375738 Mg S O H 4 4 40 48 Direct configuration= 37 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05894471 0.88211058 0.25000000 0.94105529 0.11788942 0.75000000 0.42270510 0.89480374 0.12317368 0.68249116 0.89480374 0.37682632 0.57729490 0.10519626 0.87682632 0.31750884 0.10519626 0.62317368 0.18068989 0.19121072 0.13562825 0.62809939 0.19121072 0.36437175 0.81931011 0.80878928 0.86437175 0.37190061 0.80878928 0.63562825 0.54899616 0.87885982 0.16786166 0.57214402 0.87885982 0.33213834 0.45100384 0.12114018 0.83213834 0.42785598 0.12114018 0.66786166 0.42192508 0.98261209 0.06947793 0.59546283 0.98261209 0.43052207 0.57807492 0.01738791 0.93052207 0.40453717 0.01738791 0.56947793 0.53442834 0.52985305 0.11779657 0.93571861 0.52985305 0.38220343 0.46557166 0.47014695 0.88220343 0.06428139 0.47014695 0.61779657 0.87000745 0.43806911 0.04703335 0.69192344 0.43806911 0.45296665 0.12999255 0.56193089 0.95296665 0.30807656 0.56193089 0.54703335 0.21190742 0.65093394 0.06784193 0.13715864 0.65093394 0.43215807 0.78809258 0.34906606 0.93215807 0.86284136 0.34906606 0.56784193 0.75945714 0.10485520 0.02132359 0.13568766 0.10485520 0.47867641 0.24054286 -0.10485520 0.97867641 0.86431234 -0.10485520 0.52132359 0.73413554 0.29649486 0.28113513 0.96936959 0.29649486 0.21886487 0.26586446 0.70350514 0.71886487 0.03063041 0.70350514 0.78113513 0.14066319 0.48771836 0.28171563 0.37161846 0.48771836 0.21828437 0.85933681 0.51228164 0.71828437 0.62838154 0.51228164 0.78171563 0.91388829 0.88370630 0.17952298 0.20240541 0.88370630 0.32047702 0.08611171 0.11629370 0.82047702 0.79759459 0.11629370 0.67952298 -0.03198127 0.37588963 0.07975492 0.65609164 0.37588963 0.42024508 0.03198127 0.62411037 0.92024508 0.34390836 0.62411037 0.57975492 0.71094053 0.64434331 0.05667078 0.64471616 0.64434331 0.44332922 0.28905947 0.35565669 0.94332922 0.35528384 0.35565669 0.55667078 0.27952109 0.41515082 0.06737718 0.30532808 0.41515082 0.43262282 0.72047891 0.58484918 0.93262282 0.69467192 0.58484918 0.56737718 0.32277556 0.60691548 0.09031791 0.07030896 0.60691548 0.40968209 0.67722444 0.39308452 0.90968209 0.92969104 0.39308452 0.59031791 0.66337064 0.26737704 0.05167685 0.06925232 0.26737704 0.44832315 0.33662936 0.73262296 0.94832315 0.93074768 0.73262296 0.55167685 0.69423298 0.06392473 -0.00330530 0.24184229 0.06392473 0.50330530 0.30576702 0.93607527 0.00330530 0.75815771 0.93607527 0.49669470 0.72912448 0.20349773 0.30893585 0.06737779 0.20349773 0.19106415 0.27087552 0.79650227 0.69106415 0.93262221 0.79650227 0.80893585 0.67283321 0.51712677 0.29902732 0.81004002 0.51712677 0.20097268 0.32716679 0.48287323 0.70097268 0.18995998 0.48287323 0.79902732 0.29276919 0.26468750 0.30130513 0.44254330 0.26468750 0.19869487 0.70723081 0.73531250 0.69869487 0.55745670 0.73531250 0.80130513 0.07598972 0.42959814 0.26640737 0.49441214 0.42959814 0.23359263 -0.07598972 0.57040186 0.73359263 0.50558786 0.57040186 0.76640737 0.00631433 0.65521620 0.15789318 0.33846947 0.65521620 0.34210682 -0.00631433 0.34478380 0.84210682 0.66153053 0.34478380 0.65789318 0.78881098 0.10017190 0.15492568 0.11101712 0.10017190 0.34507432 0.21118902 0.89982810 0.84507432 0.88898288 0.89982810 0.65492568 M6_341_700_noD2_0.05_e4_accurate 1 10.130684 0.000000 -0.102669 5.065342 3.609994 -0.051334 -4.006968 0.000000 24.377948 Mg S O H 4 4 40 48 Direct configuration= 38 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05903437 0.88193126 0.25000000 0.94096563 0.11806874 0.75000000 0.42272540 0.89470998 0.12317515 0.68256462 0.89470998 0.37682485 0.57727460 0.10529002 0.87682485 0.31743538 0.10529002 0.62317515 0.18063775 0.19125655 0.13561058 0.62810571 0.19125655 0.36438942 0.81936225 0.80874345 0.86438942 0.37189429 0.80874345 0.63561058 0.54880601 0.87923595 0.16788384 0.57195804 0.87923595 0.33211616 0.45119399 0.12076405 0.83211616 0.42804196 0.12076405 0.66788384 0.42202553 0.98241953 0.06949691 0.59555493 0.98241953 0.43050309 0.57797447 0.01758047 0.93050309 0.40444507 0.01758047 0.56949691 0.53450304 0.52974167 0.11779403 0.93575529 0.52974167 0.38220597 0.46549696 0.47025833 0.88220597 0.06424471 0.47025833 0.61779403 0.86992036 0.43814171 0.04708771 0.69193794 0.43814171 0.45291229 0.13007964 0.56185829 0.95291229 0.30806206 0.56185829 0.54708771 0.21201962 0.65071912 0.06783644 0.13726127 0.65071912 0.43216356 0.78798038 0.34928088 0.93216356 0.86273873 0.34928088 0.56783644 0.75951669 0.10474488 0.02123811 0.13573843 0.10474488 0.47876189 0.24048331 -0.10474488 0.97876189 0.86426157 -0.10474488 0.52123811 0.73443938 0.29606332 0.28117054 0.96949730 0.29606332 0.21882946 0.26556062 0.70393668 0.71882946 0.03050270 0.70393668 0.78117054 0.14052175 0.48784043 0.28169811 0.37163781 0.48784043 0.21830189 0.85947825 0.51215957 0.71830189 0.62836219 0.51215957 0.78169811 0.91376642 0.88405702 0.17949500 0.20217656 0.88405702 0.32050500 0.08623358 0.11594298 0.82050500 0.79782344 0.11594298 0.67949500 -0.03202286 0.37599790 0.07975316 0.65602497 0.37599790 0.42024684 0.03202286 0.62400210 0.92024684 0.34397503 0.62400210 0.57975316 0.71064921 0.64454836 0.05668672 0.64480243 0.64454836 0.44331328 0.28935079 0.35545164 0.94331328 0.35519757 0.35545164 0.55668672 0.27943908 0.41514176 0.06734414 0.30541916 0.41514176 0.43265586 0.72056092 0.58485824 0.93265586 0.69458084 0.58485824 0.56734414 0.32298364 0.60659257 0.09027048 0.07042380 0.60659257 0.40972952 0.67701636 0.39340743 0.90972952 0.92957620 0.39340743 0.59027048 0.66353837 0.26705175 0.05167374 0.06940988 0.26705175 0.44832626 0.33646163 0.73294825 0.94832626 0.93059012 0.73294825 0.55167374 0.69397278 0.06424329 -0.00330132 0.24178393 0.06424329 0.50330132 0.30602722 0.93575671 0.00330132 0.75821607 0.93575671 0.49669868 0.72938812 0.20306764 0.30899331 0.06754425 0.20306764 0.19100669 0.27061188 0.79693236 0.69100669 0.93245575 0.79693236 0.80899331 0.67268702 0.51734568 0.29902665 0.80996730 0.51734568 0.20097335 0.32731298 0.48265432 0.70097335 0.19003270 0.48265432 0.79902665 0.29267923 0.26474473 0.30127467 0.44257603 0.26474473 0.19872533 0.70732077 0.73525527 0.69872533 0.55742397 0.73525527 0.80127467 0.07618066 0.42916813 0.26629622 0.49465120 0.42916813 0.23370378 -0.07618066 0.57083187 0.73370378 0.50534880 0.57083187 0.76629622 0.00620760 0.65548078 0.15785635 0.33831162 0.65548078 0.34214365 -0.00620760 0.34451922 0.84214365 0.66168838 0.34451922 0.65785635 0.78881656 0.10019579 0.15487980 0.11098764 0.10019579 0.34512020 0.21118344 0.89980421 0.84512020 0.88901236 0.89980421 0.65487980 M6_341_700_noD2_0.05_e4_accurate 1 10.129076 0.000000 -0.102124 5.064538 3.610113 -0.051062 -4.004998 0.000000 24.380305 Mg S O H 4 4 40 48 Direct configuration= 39 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05913358 0.88173284 0.25000000 0.94086642 0.11826716 0.75000000 0.42270947 0.89471061 0.12320399 0.68257992 0.89471061 0.37679601 0.57729053 0.10528939 0.87679601 0.31742008 0.10528939 0.62320399 0.18052777 0.19137559 0.13559509 0.62809663 0.19137559 0.36440491 0.81947223 0.80862441 0.86440491 0.37190337 0.80862441 0.63559509 0.54867545 0.87953306 0.16790193 0.57179148 0.87953306 0.33209807 0.45132455 0.12046694 0.83209807 0.42820852 0.12046694 0.66790193 0.42212202 0.98225637 0.06949834 0.59562161 0.98225637 0.43050166 0.57787798 0.01774363 0.93050166 0.40437839 0.01774363 0.56949834 0.53462922 0.52949742 0.11778679 0.93587335 0.52949742 0.38221321 0.46537078 0.47050258 0.88221321 0.06412665 0.47050258 0.61778679 0.86973795 0.43830152 0.04712003 0.69196053 0.43830152 0.45287997 0.13026205 0.56169848 0.95287997 0.30803947 0.56169848 0.54712003 0.21208134 0.65055089 0.06782393 0.13736777 0.65055089 0.43217607 0.78791866 0.34944911 0.93217607 0.86263223 0.34944911 0.56782393 0.75946898 0.10478406 0.02119304 0.13574697 0.10478406 0.47880696 0.24053102 -0.10478406 0.97880696 0.86425303 -0.10478406 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0.65484020 M6_341_700_noD2_0.05_e4_accurate 1 10.124430 0.000000 -0.100551 5.062215 3.610459 -0.050276 -3.999306 0.000000 24.387116 Mg S O H 4 4 40 48 Direct configuration= 40 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05942030 0.88115941 0.25000000 0.94057970 0.11884059 0.75000000 0.42266343 0.89471243 0.12328732 0.68262414 0.89471243 0.37671268 0.57733657 0.10528757 0.87671268 0.31737586 0.10528757 0.62328732 0.18020995 0.19171963 0.13555030 0.62807042 0.19171963 0.36444970 0.81979005 0.80828037 0.86444970 0.37192958 0.80828037 0.63555030 0.54829814 0.88039170 0.16795420 0.57131016 0.88039170 0.33204580 0.45170186 0.11960830 0.83204580 0.42868984 0.11960830 0.66795420 0.42240085 0.98178486 0.06950248 0.59581429 0.98178486 0.43049752 0.57759915 0.01821514 0.93049752 0.40418571 0.01821514 0.56950248 0.53499389 0.52879157 0.11776588 0.93621454 0.52879157 0.38223412 0.46500611 0.47120843 0.88223412 0.06378546 0.47120843 0.61776588 0.86921075 0.43876336 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0.26591599 0.49538147 0.42781208 0.23408401 -0.07680645 0.57218792 0.73408401 0.50461853 0.57218792 0.76591599 0.00572058 0.65672639 0.15777740 0.33755304 0.65672639 0.34222260 -0.00572058 0.34327361 0.84222260 0.66244696 0.34327361 0.65777740 0.78870371 0.10058208 0.15472577 0.11071421 0.10058208 0.34527423 0.21129629 0.89941792 0.84527423 0.88928579 0.89941792 0.65472577 M6_341_700_noD2_0.05_e4_accurate 1 10.122389 0.000000 -0.100071 5.061194 3.610940 -0.050036 -3.997302 0.000000 24.391241 Mg S O H 4 4 40 48 Direct configuration= 41 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05955225 0.88089551 0.25000000 0.94044775 0.11910449 0.75000000 0.42266026 0.89468796 0.12329490 0.68265178 0.89468796 0.37670510 0.57733974 0.10531204 0.87670510 0.31734822 0.10531204 0.62329490 0.18008363 0.19180513 0.13553010 0.62811125 0.19180513 0.36446990 0.81991637 0.80819487 0.86446990 0.37188875 0.80819487 0.63553010 0.54813948 0.88070400 0.16797412 0.57115652 0.88070400 0.33202588 0.45186052 0.11929600 0.83202588 0.42884348 0.11929600 0.66797412 0.42252513 0.98154110 0.06952884 0.59593377 0.98154110 0.43047116 0.57747487 0.01845890 0.93047116 0.40406623 0.01845890 0.56952884 0.53511695 0.52864185 0.11777449 0.93624119 0.52864185 0.38222551 0.46488305 0.47135815 0.88222551 0.06375881 0.47135815 0.61777449 0.86908140 0.43879262 0.04724468 0.69212599 0.43879262 0.45275532 0.13091860 0.56120738 0.95275532 0.30787401 0.56120738 0.54724468 0.21228143 0.65005100 0.06776759 0.13766756 0.65005100 0.43223241 0.78771857 0.34994900 0.93223241 0.86233244 0.34994900 0.56776759 0.75930777 0.10488183 0.02100072 0.13581040 0.10488183 0.47899928 0.24069223 -0.10488183 0.97899928 0.86418960 -0.10488183 0.52100072 0.73503272 0.29514748 0.28140347 0.96981981 0.29514748 0.21859653 0.26496728 0.70485252 0.71859653 0.03018019 0.70485252 0.78140347 0.13994281 0.48797307 0.28157389 0.37208413 0.48797307 0.21842611 0.86005719 0.51202693 0.71842611 0.62791587 0.51202693 0.78157389 0.91359770 0.88479043 0.17934786 0.20161187 0.88479043 0.32065214 0.08640230 0.11520957 0.82065214 0.79838813 0.11520957 0.67934786 -0.03230415 0.37659492 0.07978705 0.65570923 0.37659492 0.42021295 0.03230415 0.62340508 0.92021295 0.34429077 0.62340508 0.57978705 0.70982406 0.64489705 0.05677381 0.64527889 0.64489705 0.44322619 0.29017594 0.35510295 0.94322619 0.35472111 0.35510295 0.55677381 0.27916794 0.41500563 0.06719001 0.30582643 0.41500563 0.43280999 0.72083206 0.58499437 0.93280999 0.69417357 0.58499437 0.56719001 0.32392108 0.60505371 0.09003402 0.07102521 0.60505371 0.40996598 0.67607892 0.39494629 0.90996598 0.92897479 0.39494629 0.59003402 0.66482214 0.26489838 0.05153969 0.07027947 0.26489838 0.44846031 0.33517786 0.73510162 0.94846031 0.92972053 0.73510162 0.55153969 0.69287427 0.06553757 -0.00333893 0.24158816 0.06553757 0.50333893 0.30712573 0.93446243 0.00333893 0.75841184 0.93446243 0.49666107 0.73092312 0.20108354 0.30922900 0.06799335 0.20108354 0.19077100 0.26907688 0.79891646 0.69077100 0.93200665 0.79891646 0.80922900 0.67252652 0.51713555 0.29900410 0.81033794 0.51713555 0.20099590 0.32747348 0.48286445 0.70099590 0.18966206 0.48286445 0.79900410 0.29209481 0.26538659 0.30110766 0.44251859 0.26538659 0.19889234 0.70790519 0.73461341 0.69889234 0.55748141 0.73461341 0.80110766 0.07701569 0.42731837 0.26576638 0.49566594 0.42731837 0.23423362 -0.07701569 0.57268163 0.73423362 0.50433406 0.57268163 0.76576638 0.00561194 0.65702559 0.15773749 0.33736247 0.65702559 0.34226251 -0.00561194 0.34297441 0.84226251 0.66263753 0.34297441 0.65773749 0.78862665 0.10082536 0.15467581 0.11054799 0.10082536 0.34532419 0.21137335 0.89917464 0.84532419 0.88945201 0.89917464 0.65467581 M6_341_700_noD2_0.05_e4_accurate 1 10.117763 0.000000 -0.098983 5.058881 3.612031 -0.049492 -3.992762 0.000000 24.400591 Mg S O H 4 4 40 48 Direct configuration= 42 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05985123 0.88029755 0.25000000 0.94014877 0.11970245 0.75000000 0.42265306 0.89463253 0.12331208 0.68271441 0.89463253 0.37668792 0.57734694 0.10536747 0.87668792 0.31728559 0.10536747 0.62331208 0.17979734 0.19199886 0.13548432 0.62820380 0.19199886 0.36451568 0.82020266 0.80800114 0.86451568 0.37179620 0.80800114 0.63548432 0.54777997 0.88141163 0.16801926 0.57080840 0.88141163 0.33198074 0.45222003 0.11858837 0.83198074 0.42919160 0.11858837 0.66801926 0.42280670 0.98098879 0.06958858 0.59620451 0.98098879 0.43041142 0.57719330 0.01901121 0.93041142 0.40379549 0.01901121 0.56958858 0.53539584 0.52830261 0.11779402 0.93630155 0.52830261 0.38220598 0.46460416 0.47169739 0.88220598 0.06369845 0.47169739 0.61779402 0.86878819 0.43885890 0.04731551 0.69235291 0.43885890 0.45268449 0.13121181 0.56114110 0.95268449 0.30764709 0.56114110 0.54731551 0.21233065 0.65001991 0.06772187 0.13764944 0.65001991 0.43227813 0.78766935 0.34998009 0.93227813 0.86235056 0.34998009 0.56772187 0.75925488 0.10484686 0.02086007 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0.92851181 0.39592116 0.58986829 0.66556702 0.26373494 0.05148913 0.07069803 0.26373494 0.44851087 0.33443298 0.73626506 0.94851087 0.92930197 0.73626506 0.55148913 0.69220456 0.06622964 -0.00340345 0.24156581 0.06622964 0.50340345 0.30779544 0.93377036 0.00340345 0.75843419 0.93377036 0.49659655 0.73194587 0.19979381 0.30940691 0.06826032 0.19979381 0.19059309 0.26805413 0.80020619 0.69059309 0.93173968 0.80020619 0.80940691 0.67257903 0.51664747 0.29899407 0.81077350 0.51664747 0.20100593 0.32742097 0.48335253 0.70100593 0.18922650 0.48335253 0.79899407 0.29174743 0.26579906 0.30100812 0.44245350 0.26579906 0.19899188 0.70825257 0.73420094 0.69899188 0.55754650 0.73420094 0.80100812 0.07748986 0.42619967 0.26542739 0.49631047 0.42619967 0.23457261 -0.07748986 0.57380033 0.73457261 0.50368953 0.57380033 0.76542739 0.00536584 0.65770354 0.15764706 0.33693062 0.65770354 0.34235294 -0.00536584 0.34229646 0.84235294 0.66306938 0.34229646 0.65764706 0.78845209 0.10137660 0.15456263 0.11017131 0.10137660 0.34543737 0.21154791 0.89862340 0.84543737 0.88982869 0.89862340 0.65456263 M6_341_700_noD2_0.05_e4_accurate 1 10.119449 0.000000 -0.099380 5.059725 3.611633 -0.049690 -3.994417 0.000000 24.397182 Mg S O H 4 4 40 48 Direct configuration= 43 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05974226 0.88051549 0.25000000 0.94025774 0.11948451 0.75000000 0.42265570 0.89465273 0.12330582 0.68269157 0.89465273 0.37669418 0.57734430 0.10534727 0.87669418 0.31730843 0.10534727 0.62330582 0.17990173 0.19192825 0.13550100 0.62817003 0.19192825 0.36449900 0.82009827 0.80807175 0.86449900 0.37182997 0.80807175 0.63550100 0.54791101 0.88115372 0.16800281 0.57093527 0.88115372 0.33199719 0.45208899 0.11884628 0.83199719 0.42906473 0.11884628 0.66800281 0.42270409 0.98119009 0.06956681 0.59610582 0.98119009 0.43043319 0.57729591 0.01880991 0.93043319 0.40389418 0.01880991 0.56956681 0.53529417 0.52842625 0.11778690 0.93627958 0.52842625 0.38221310 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0.70812594 0.73435127 0.69895561 0.55752279 0.73435127 0.80104439 0.07731699 0.42660740 0.26555093 0.49607561 0.42660740 0.23444907 -0.07731699 0.57339260 0.73444907 0.50392439 0.57339260 0.76555093 0.00545549 0.65745645 0.15768002 0.33708806 0.65745645 0.34231998 -0.00545549 0.34254355 0.84231998 0.66291194 0.34254355 0.65768002 0.78851566 0.10117569 0.15460388 0.11030865 0.10117569 0.34539612 0.21148434 0.89882431 0.84539612 0.88969135 0.89882431 0.65460388 M6_341_700_noD2_0.05_e4_accurate 1 10.117319 0.000000 -0.099603 5.058659 3.612064 -0.049801 -3.994056 0.000000 24.403018 Mg S O H 4 4 40 48 Direct configuration= 44 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.50000000 0.05983193 0.88033613 0.25000000 0.94016807 0.11966387 0.75000000 0.42263894 0.89463935 0.12331965 0.68272171 0.89463935 0.37668035 0.57736106 0.10536065 0.87668035 0.31727829 0.10536065 0.62331965 0.17992606 0.19173482 0.13547250 0.62833912 0.19173482 0.36452750 0.82007394 0.80826518 0.86452750 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