6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 1 C 0.086772 0.021252 -0.116857 H -0.468604 0.250745 0.797804 H -0.105227 -1.028552 -0.356117 H 1.150373 0.118239 0.119200 O -0.258305 0.848521 -1.200541 H -0.929749 1.469225 -0.922920 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 2 C 0.082863 0.018006 -0.118030 H -0.474835 0.244613 0.795978 H -0.093390 -1.034807 -0.353208 H 1.145397 0.131541 0.118394 O -0.279841 0.829616 -1.207682 H -0.904933 1.490462 -0.914883 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 3 C 0.078707 0.015086 -0.118804 H -0.480839 0.237663 0.795189 H -0.081755 -1.040299 -0.350852 H 1.140125 0.145116 0.116905 O -0.302340 0.811471 -1.213154 H -0.878637 1.510393 -0.908714 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 4 C 0.074368 0.012522 -0.119136 H -0.486608 0.229800 0.795453 H -0.070379 -1.044995 -0.349053 H 1.134620 0.158879 0.114768 O -0.325634 0.794221 -1.216895 H -0.851107 1.529002 -0.904566 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 5 C 0.069844 0.010287 -0.119024 H -0.492087 0.220993 0.796779 H -0.059255 -1.048944 -0.347834 H 1.128861 0.172806 0.112057 O -0.349601 0.777974 -1.218880 H -0.822502 1.546314 -0.902528 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 6 C 0.065150 0.008364 -0.118483 H -0.497237 0.211249 0.799114 H -0.048393 -1.052171 -0.347195 H 1.122828 0.186862 0.108858 O -0.374115 0.762847 -1.219127 H -0.792972 1.562280 -0.902597 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 7 C 0.060330 0.006771 -0.117543 H -0.502063 0.200584 0.802348 H -0.037835 -1.054682 -0.347091 H 1.116542 0.200996 0.105241 O -0.399033 0.748979 -1.217685 H -0.762681 1.576782 -0.904700 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 8 C 0.055346 0.005466 -0.116272 H -0.506558 0.189056 0.806389 H -0.027555 -1.056562 -0.347470 H 1.109947 0.215265 0.101256 O -0.424263 0.736483 -1.214659 H -0.731657 1.589721 -0.908674 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 9 C 0.050235 0.004440 -0.114693 H -0.510647 0.176751 0.811120 H -0.017539 -1.057815 -0.348362 H 1.103005 0.229579 0.097053 O -0.449728 0.725434 -1.210069 H -0.700067 1.601041 -0.914480 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 10 C 0.044930 0.003625 -0.112817 H -0.514250 0.163676 0.816577 H -0.007740 -1.058520 -0.349809 H 1.095659 0.243957 0.092730 O -0.475356 0.715930 -1.203942 H -0.667984 1.610762 -0.922169 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 11 C 0.039482 0.003020 -0.110614 H -0.517288 0.149800 0.822734 H 0.001797 -1.058650 -0.351855 H 1.087954 0.258274 0.088443 O -0.501005 0.708082 -1.196256 H -0.635680 1.618905 -0.931882 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 12 C 0.034009 0.002672 -0.108057 H -0.519731 0.135099 0.829505 H 0.010959 -1.058146 -0.354518 H 1.080039 0.272340 0.084373 O -0.526480 0.702002 -1.187002 H -0.603535 1.625463 -0.943732 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 13 C 0.028613 0.002599 -0.105160 H -0.521573 0.119640 0.836744 H 0.019667 -1.056996 -0.357799 H 1.072040 0.286011 0.080698 O -0.551616 0.697757 -1.176209 H -0.571871 1.630419 -0.957704 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 14 C 0.023306 0.002739 -0.101992 H -0.522804 0.103616 0.844284 H 0.027951 -1.055271 -0.361712 H 1.063962 0.299262 0.077556 O -0.576346 0.695363 -1.163943 H -0.540809 1.633722 -0.973622 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 15 C 0.018057 0.003000 -0.098639 H -0.523425 0.087267 0.851971 H 0.035893 -1.053063 -0.366289 H 1.055753 0.312134 0.075042 O -0.600660 0.694831 -1.150272 H -0.510358 1.635261 -0.991244 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 16 C 0.012901 0.003347 -0.095156 H -0.523476 0.070762 0.859661 H 0.043507 -1.050406 -0.371551 H 1.047454 0.324595 0.073260 O -0.624468 0.696187 -1.135232 H -0.480659 1.634945 -1.010413 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 17 C 0.007897 0.003763 -0.091584 H -0.523005 0.054238 0.867224 H 0.050776 -1.047312 -0.377523 H 1.039156 0.336571 0.072325 O -0.647637 0.699451 -1.118843 H -0.451926 1.632719 -1.031029 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 18 C 0.003078 0.004209 -0.087979 H -0.522065 0.037857 0.874542 H 0.057719 -1.043811 -0.384234 H 1.030913 0.348016 0.072338 O -0.670056 0.704611 -1.101131 H -0.424329 1.628549 -1.052967 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 19 C -0.001547 0.004640 -0.084406 H -0.520708 0.021782 0.881518 H 0.064375 -1.039942 -0.391712 H 1.022752 0.358912 0.073373 O -0.691629 0.711643 -1.082132 H -0.397984 1.622395 -1.076071 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 20 C -0.005953 0.005044 -0.080914 H -0.518999 0.006144 0.888068 H 0.070750 -1.035696 -0.399998 H 1.014736 0.369222 0.075508 O -0.712210 0.720522 -1.061887 H -0.373063 1.614195 -1.100207 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 21 C -0.010065 0.005478 -0.077518 H -0.517043 -0.008992 0.894108 H 0.076776 -1.031012 -0.409105 H 1.007019 0.378836 0.078834 O -0.731552 0.731195 -1.040467 H -0.349874 1.603925 -1.125282 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 22 C -0.013804 0.006007 -0.074223 H -0.514958 -0.023582 0.899565 H 0.082376 -1.025827 -0.419024 H 0.999773 0.387650 0.083424 O -0.749394 0.743562 -1.017985 H -0.328733 1.591621 -1.151187 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 23 C -0.017138 0.006691 -0.071039 H -0.512861 -0.037600 0.904391 H 0.087513 -1.020090 -0.429708 H 0.993104 0.395634 0.089259 O -0.765550 0.757469 -0.994620 H -0.309808 1.577326 -1.177713 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 24 C -0.020021 0.007621 -0.067945 H -0.510892 -0.051077 0.908546 H 0.092133 -1.013733 -0.441059 H 0.987140 0.402760 0.096268 O -0.779842 0.772721 -0.970599 H -0.293258 1.561139 -1.204640 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 25 C -0.022380 0.008899 -0.064902 H -0.509209 -0.064072 0.911985 H 0.096173 -1.006684 -0.452957 H 0.982042 0.408961 0.104395 O -0.792064 0.789127 -0.946164 H -0.279301 1.543199 -1.231786 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 26 C -0.024162 0.010609 -0.061876 H -0.507958 -0.076634 0.914669 H 0.099606 -0.998894 -0.465265 H 0.977932 0.414192 0.113556 O -0.802060 0.806507 -0.921574 H -0.268098 1.523650 -1.258941 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 27 C -0.025357 0.012805 -0.058840 H -0.507241 -0.088819 0.916587 H 0.102451 -0.990342 -0.477834 H 0.974853 0.418466 0.123616 O -0.809787 0.824674 -0.897093 H -0.259659 1.502646 -1.285865 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 28 C -0.025976 0.015518 -0.055765 H -0.507124 -0.100695 0.917745 H 0.104748 -0.981027 -0.490520 H 0.972799 0.421823 0.134422 O -0.815277 0.843452 -0.872965 H -0.253910 1.480359 -1.312348 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 29 C -0.026012 0.018756 -0.052620 H -0.507664 -0.112308 0.918140 H 0.106543 -0.970971 -0.503187 H 0.971775 0.424261 0.145888 O -0.818535 0.862693 -0.849401 H -0.250848 1.456998 -1.338251 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 30 C -0.025382 0.022359 -0.049417 H -0.509203 -0.123769 0.917528 H 0.107991 -0.960713 -0.515195 H 0.971669 0.426070 0.157377 O -0.819346 0.882387 -0.826465 H -0.250469 1.433096 -1.363258 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 31 C -0.024257 0.026537 -0.046106 H -0.511126 -0.134784 0.916381 H 0.109032 -0.949351 -0.527542 H 0.972611 0.426593 0.170078 O -0.818158 0.902234 -0.804551 H -0.252841 1.408201 -1.387691 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 32 C -0.022606 0.031074 -0.042730 H -0.513726 -0.145455 0.914482 H 0.109874 -0.937492 -0.539580 H 0.974370 0.426200 0.183288 O -0.814824 0.922282 -0.783664 H -0.257828 1.382821 -1.411225 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 33 C -0.020485 0.035911 -0.039287 H -0.516950 -0.155763 0.911879 H 0.110620 -0.925189 -0.551270 H 0.976833 0.424919 0.196947 O -0.809466 0.942455 -0.763935 H -0.265292 1.357096 -1.433764 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 34 C -0.017935 0.040993 -0.035778 H -0.520754 -0.165692 0.908599 H 0.111364 -0.912517 -0.562546 H 0.979882 0.422783 0.210984 O -0.802174 0.962686 -0.745486 H -0.275123 1.331176 -1.455202 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 35 C -0.014993 0.046240 -0.032230 H -0.525098 -0.175173 0.904666 H 0.112221 -0.899590 -0.573367 H 0.983400 0.419803 0.225383 O -0.792987 0.982919 -0.728422 H -0.287284 1.305231 -1.475460 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 36 C -0.011706 0.051561 -0.028684 H -0.529931 -0.184126 0.900114 H 0.113313 -0.886532 -0.583702 H 0.987248 0.416007 0.240119 O -0.781942 1.003100 -0.712828 H -0.301722 1.279420 -1.494449 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 37 C -0.008150 0.056876 -0.025186 H -0.535188 -0.192500 0.894998 H 0.114747 -0.873451 -0.593545 H 0.991264 0.411467 0.255119 O -0.769118 1.023185 -0.698753 H -0.318295 1.253853 -1.512064 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 38 C -0.004402 0.062122 -0.021775 H -0.540806 -0.200274 0.889376 H 0.116602 -0.860442 -0.602892 H 0.995300 0.406284 0.270292 O -0.754612 1.043128 -0.686235 H -0.336822 1.228613 -1.528196 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 39 C -0.000519 0.067234 -0.018503 H -0.546745 -0.207410 0.883287 H 0.118956 -0.847622 -0.611732 H 0.999226 0.400553 0.285558 O -0.738482 1.062867 -0.675314 H -0.357178 1.203808 -1.542726 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 40 C 0.003464 0.072131 -0.015435 H -0.552990 -0.213829 0.876754 H 0.121910 -0.835149 -0.620037 H 1.002928 0.394350 0.300879 O -0.720737 1.082309 -0.666036 H -0.379315 1.179617 -1.555555 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 41 C 0.007518 0.076730 -0.012638 H -0.559536 -0.219447 0.869803 H 0.125564 -0.823201 -0.627773 H 1.006295 0.387760 0.316220 O -0.701389 1.101335 -0.658436 H -0.403192 1.156253 -1.566605 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 42 C 0.011606 0.080975 -0.010163 H -0.566371 -0.224220 0.862468 H 0.129985 -0.811919 -0.634925 H 1.009233 0.380894 0.331512 O -0.680500 1.119814 -0.652520 H -0.428693 1.133886 -1.575803 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 43 C 0.015684 0.084813 -0.008068 H -0.573470 -0.228099 0.854795 H 0.135231 -0.801421 -0.641514 H 1.011641 0.373866 0.346709 O -0.658133 1.137626 -0.648280 H -0.455693 1.112645 -1.583072 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 44 C 0.019689 0.088278 -0.006360 H -0.580695 -0.230838 0.847019 H 0.141402 -0.791311 -0.647975 H 1.013508 0.366367 0.362199 O -0.634386 1.154506 -0.645867 H -0.484257 1.092429 -1.588446 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 45 C 0.023623 0.091142 -0.005257 H -0.588233 -0.232728 0.838790 H 0.148486 -0.782703 -0.653570 H 1.014530 0.359342 0.377136 O -0.609225 1.170601 -0.645029 H -0.513920 1.073774 -1.591500 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 46 C 0.027466 0.093504 -0.004725 H -0.595978 -0.233617 0.830267 H 0.156493 -0.775201 -0.658640 H 1.014792 0.352527 0.391849 O -0.582846 1.185603 -0.645902 H -0.544668 1.056613 -1.592279 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 47 C 0.031227 0.095363 -0.004790 H -0.603930 -0.233532 0.821409 H 0.165404 -0.768919 -0.663117 H 1.014290 0.346063 0.406273 O -0.555408 1.199330 -0.648472 H -0.576324 1.041125 -1.590733 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 48 C 0.034918 0.096676 -0.005505 H -0.612064 -0.232451 0.812195 H 0.175252 -0.764003 -0.666941 H 1.012983 0.340070 0.420402 O -0.527037 1.211586 -0.652740 H -0.608792 1.027552 -1.586841 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 49 C 0.038547 0.097459 -0.006880 H -0.620354 -0.230426 0.802592 H 0.185983 -0.760504 -0.670078 H 1.010881 0.334671 0.434186 O -0.497956 1.222223 -0.658694 H -0.641841 1.016007 -1.580555 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 50 C 0.042150 0.097844 -0.008819 H -0.628811 -0.227643 0.792485 H 0.197379 -0.758325 -0.672469 H 1.008135 0.329973 0.447481 O -0.468544 1.231147 -0.666274 H -0.675049 1.006434 -1.571834 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 51 C 0.045794 0.097990 -0.011178 H -0.637467 -0.224320 0.781733 H 0.209171 -0.757330 -0.674035 H 1.004974 0.326045 0.460159 O -0.439232 1.238300 -0.675376 H -0.707981 0.998744 -1.560733 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 52 C 0.049544 0.097980 -0.013862 H -0.646315 -0.220586 0.770245 H 0.221197 -0.757437 -0.674728 H 1.001553 0.322912 0.472191 O -0.410361 1.243641 -0.685906 H -0.740358 0.992920 -1.547371 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 53 C 0.053430 0.097794 -0.016863 H -0.655286 -0.216471 0.758017 H 0.233437 -0.758644 -0.674543 H 0.997895 0.320573 0.483649 O -0.382156 1.247149 -0.697799 H -0.772061 0.989029 -1.531891 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 54 C 0.057473 0.097388 -0.020174 H -0.664290 -0.212027 0.745080 H 0.245893 -0.760967 -0.673451 H 0.994002 0.319034 0.494594 O -0.354815 1.248816 -0.710990 H -0.803003 0.987185 -1.514488 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 55 C 0.061687 0.096784 -0.023721 H -0.673263 -0.207390 0.731446 H 0.258476 -0.764343 -0.671410 H 0.989950 0.318289 0.505022 O -0.328586 1.248685 -0.725381 H -0.833005 0.987405 -1.495387 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 56 C 0.066065 0.096005 -0.027444 H -0.682134 -0.202691 0.717157 H 0.271107 -0.768675 -0.668407 H 0.985791 0.318309 0.514933 O -0.303677 1.246838 -0.740876 H -0.861893 0.989644 -1.474793 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 57 C 0.070557 0.095028 -0.031356 H -0.690801 -0.197991 0.702314 H 0.283797 -0.773883 -0.664487 H 0.981467 0.319055 0.524364 O -0.280206 1.243353 -0.757430 H -0.889554 0.993868 -1.452834 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 58 C 0.075105 0.093859 -0.035451 H -0.699186 -0.193366 0.687025 H 0.296517 -0.779832 -0.659722 H 0.976935 0.320482 0.533330 O -0.258281 1.238328 -0.774994 H -0.915830 0.999959 -1.429618 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 59 C 0.079644 0.092521 -0.039678 H -0.707230 -0.188951 0.671414 H 0.309200 -0.786369 -0.654167 H 0.972196 0.322569 0.541804 O -0.238010 1.231839 -0.793495 H -0.940540 1.007820 -1.405309 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 60 C 0.084105 0.091023 -0.043962 H -0.714883 -0.184912 0.655635 H 0.321781 -0.793352 -0.647867 H 0.967267 0.325320 0.549741 O -0.219479 1.223939 -0.812833 H -0.963530 1.017411 -1.380144 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 61 C 0.088419 0.089382 -0.048231 H -0.722102 -0.181401 0.639850 H 0.334202 -0.800629 -0.640891 H 0.962167 0.328723 0.557110 O -0.202746 1.214686 -0.832900 H -0.984680 1.028668 -1.354367 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 62 C 0.092526 0.087600 -0.052444 H -0.728853 -0.178517 0.624221 H 0.346442 -0.808065 -0.633330 H 0.956889 0.332750 0.563906 O -0.187835 1.204147 -0.853594 H -1.003910 1.041514 -1.328189 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 63 C 0.096364 0.085662 -0.056573 H -0.735092 -0.176365 0.608933 H 0.358513 -0.815552 -0.625264 H 0.951408 0.337392 0.570119 O -0.174778 1.192345 -0.874813 H -1.021155 1.055948 -1.301832 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 64 C 0.099862 0.083531 -0.060613 H -0.740774 -0.175037 0.594191 H 0.370460 -0.823007 -0.616782 H 0.945666 0.342655 0.575736 O -0.163605 1.179279 -0.896460 H -1.036350 1.072008 -1.275502 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 65 C 0.102959 0.081170 -0.064591 H -0.745871 -0.174566 0.580184 H 0.382345 -0.830345 -0.608002 H 0.939581 0.348533 0.580757 O -0.154329 1.164967 -0.918441 H -1.049425 1.089671 -1.249337 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 66 C 0.105614 0.078567 -0.068538 H -0.750397 -0.174926 0.567033 H 0.394209 -0.837463 -0.599060 H 0.933088 0.354989 0.585195 O -0.146949 1.149465 -0.940651 H -1.060305 1.108798 -1.223408 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 67 C 0.107814 0.075778 -0.072463 H -0.754395 -0.176069 0.554792 H 0.406032 -0.844236 -0.590110 H 0.926167 0.361961 0.589075 O -0.141454 1.132866 -0.962965 H -1.068903 1.129129 -1.197759 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 68 C 0.109508 0.072677 -0.076433 H -0.757938 -0.177957 0.543528 H 0.417967 -0.850683 -0.581190 H 0.918727 0.369521 0.592313 O -0.137854 1.115197 -0.985255 H -1.075150 1.150674 -1.172394 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 69 C 0.110669 0.069283 -0.080456 H -0.761064 -0.180550 0.533316 H 0.430036 -0.856702 -0.572440 H 0.910722 0.377642 0.594908 O -0.136165 1.096501 -1.007386 H -1.078939 1.173256 -1.147372 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 70 C 0.111290 0.065674 -0.084456 H -0.763860 -0.183892 0.524147 H 0.442150 -0.862170 -0.563950 H 0.902249 0.386293 0.596814 O -0.136394 1.076902 -1.029156 H -1.080175 1.196623 -1.122829 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 71 C 0.111392 0.061999 -0.088291 H -0.766417 -0.188085 0.515958 H 0.454118 -0.866944 -0.555789 H 0.893508 0.395419 0.598002 O -0.138516 1.056584 -1.050328 H -1.078826 1.220456 -1.098982 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 72 C 0.111003 0.058379 -0.091855 H -0.768795 -0.193203 0.508681 H 0.465796 -0.870938 -0.548007 H 0.884657 0.404966 0.598471 O -0.142478 1.035729 -1.070700 H -1.074923 1.244496 -1.076019 > 6 Coordinates from ORCA-job scan Relaxed Surface Scan Step 73 C 0.110132 0.054834 -0.095147 H -0.771016 -0.199237 0.502293 H 0.477180 -0.874153 -0.540640 H 0.875702 0.414912 0.598238 O -0.148213 1.014468 -1.090160 H -1.068525 1.268606 -1.054013