Cartesian coordinates for computational geometries Table of Contents ================= To locate a set of coordinates, please search for the following headings. - DBN(C2) (B3LYP/6-31G(d)) - DBN(C5) (PM7) - DBN(C7) (PM7) - DBN(C9) (PM7) - DBN(C11) (PM7) - DBN(C13) (PM7) - DBN(H) dimer r = 0.0, θ = 0 - DBN(H) dimer r = 0.5 - DBN(H) dimer r = 1.0 - DBN(H) dimer r = 1.5 - DBN(H) dimer r = 2.0 - DBN(H) dimer r = 2.5 - DBN(H) dimer r = 3.0 - DBN(H) dimer r = 3.5 - DBN(H) dimer r = 4.0 - DBN(H) dimer r = 4.5 - DBN(H) dimer r = 5.0 - DBN(H) dimer θ = 15 - DBN(H) dimer θ = 30 - DBN(H) dimer θ = 45 - DBN(H) dimer θ = 60 - DBN(H) dimer θ = 75 - DBN(H) dimer θ = 90 DBN(C2) (B3LYP/6-31G(d)) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300271 3.901716 -0.400030 2 6 0 -2.334154 3.094424 -0.592219 3 6 0 -0.020166 2.567587 -0.071510 4 6 0 -0.668614 4.802399 -0.798937 5 6 0 -2.011575 4.402841 -0.930213 6 6 0 -1.378114 2.167175 -0.114572 7 1 0 -3.348494 2.757822 -0.747590 8 6 0 1.019067 1.583056 0.218669 9 6 0 3.032370 -0.385755 0.659488 10 6 0 2.336585 1.948867 0.513184 11 6 0 0.698142 0.200714 0.154178 12 6 0 1.734607 -0.785066 0.239140 13 6 0 -0.698142 -0.200714 0.154178 14 6 0 -3.296333 -0.984225 0.774623 15 6 0 -1.019067 -1.583056 0.218669 16 6 0 -1.734607 0.785066 0.239140 17 6 0 -3.032370 0.385755 0.659488 18 6 0 -2.336585 -1.948867 0.513184 19 1 0 -2.607940 -2.995197 0.602617 20 1 0 -4.283503 -1.309955 1.085618 21 6 0 0.020166 -2.567587 -0.071510 22 6 0 2.011575 -4.402841 -0.930213 23 6 0 1.378114 -2.167175 -0.114572 24 6 0 -0.300271 -3.901716 -0.400030 25 6 0 0.668614 -4.802399 -0.798937 26 6 0 2.334154 -3.094424 -0.592219 27 1 0 -1.336009 -4.223802 -0.387841 28 1 0 0.382684 -5.820050 -1.057450 29 1 0 3.348494 -2.757822 -0.747590 30 1 0 2.607940 2.995197 0.602617 31 1 0 1.336009 4.223802 -0.387841 32 1 0 -0.382684 5.820050 -1.057450 33 6 0 4.450084 -4.876596 -1.682473 34 1 0 4.902984 -4.501834 -0.757444 35 1 0 5.092560 -5.677299 -2.064039 36 1 0 4.461276 -4.062754 -2.416476 37 6 0 -4.450084 4.876596 -1.682473 38 1 0 -4.902984 4.501834 -0.757444 39 1 0 -5.092560 5.677299 -2.064039 40 1 0 -4.461276 4.062754 -2.416476 41 6 0 -4.970193 0.894999 2.289250 42 1 0 -5.611032 0.041458 2.045769 43 1 0 -4.338416 0.609979 3.137657 44 1 0 -5.628063 1.708772 2.614681 45 6 0 3.296333 0.984225 0.774623 46 1 0 4.283503 1.309955 1.085618 47 6 0 4.970193 -0.894999 2.289250 48 1 0 5.611032 -0.041458 2.045769 49 1 0 4.338416 -0.609979 3.137657 50 1 0 5.628063 -1.708772 2.614681 51 6 0 -3.032370 5.403483 -1.446684 52 1 0 -2.652085 5.834785 -2.383534 53 1 0 -3.078801 6.246115 -0.740998 54 6 0 -4.121296 1.363306 1.095383 55 1 0 -4.800193 1.587959 0.259127 56 1 0 -3.657239 2.315448 1.366242 57 6 0 3.032370 -5.403483 -1.446684 58 1 0 2.652085 -5.834785 -2.383534 59 1 0 3.078801 -6.246115 -0.740998 60 6 0 4.121296 -1.363306 1.095383 61 1 0 4.800193 -1.587959 0.259127 62 1 0 3.657239 -2.315448 1.366242 --------------------------------------------------------------------- DBN(C5) (PM7) 1 C -2.297266375 3.150284896 -0.220395506 2 C -3.721501408 0.795484582 -0.546595717 3 C -1.676749577 1.925098700 0.069235325 4 C -3.616110646 3.200857733 -0.644292017 5 C -4.328318392 2.012317161 -0.835040555 6 C -2.424227953 0.734636333 -0.022034132 7 H -4.264607793 -0.124907847 -0.760629805 8 C -0.255879764 1.853844243 0.370083195 9 C 2.517738392 1.656408707 0.800724051 10 C 0.489901631 2.985829967 0.710011095 11 C 0.394696780 0.606576407 0.286052988 12 C 1.806743520 0.531957953 0.356058151 13 C -0.395434513 -0.606710790 0.288062599 14 C -1.848374583 -2.872493844 0.973789563 15 C 0.255196943 -1.853705476 0.375527322 16 C -1.807611556 -0.532026019 0.357390930 17 C -2.518382859 -1.655641245 0.804396278 18 C -0.490467896 -2.985020079 0.717973443 19 H -0.004400236 -3.954153431 0.817025681 20 H -2.403938595 -3.746376883 1.311156888 21 C 1.675857129 -1.925769641 0.074199079 22 C 4.326611887 -2.015157545 -0.832051718 23 C 2.423433246 -0.735516289 -0.020339616 24 C 2.296295289 -3.151670579 -0.212381686 25 C 3.614726278 -3.203279267 -0.637496889 26 C 3.720195778 -0.797581645 -0.545776134 27 H 1.732130452 -4.078848678 -0.119266585 28 H 4.086804985 -4.161034547 -0.840128861 29 H 4.263155354 0.122346591 -0.762347977 30 H 0.003962336 3.955276510 0.806418020 31 H -1.732805073 4.077635030 -0.130370253 32 H -4.088605334 4.158053665 -0.848875640 33 C 6.704761190 -1.811136571 -0.157516840 34 H 6.690499833 -2.690745010 0.512684349 35 H 6.355885545 -0.959582545 0.459503886 36 C -6.705755101 1.815708233 -0.155439638 37 H -6.695012414 2.702682626 0.505012263 38 H -6.353236173 0.972604205 0.470888285 39 C -4.836093554 -2.379336821 0.191605380 40 H -4.588910873 -2.054666598 -0.838256769 41 H -4.604064452 -3.460324298 0.218487449 42 C 1.847906979 2.873796606 0.966490167 43 H 2.403401918 3.748383527 1.302405942 44 C 4.837757417 2.377599574 0.190989617 45 H 4.598059537 2.045842284 -0.838347198 46 H 4.601191458 3.457851893 0.210258038 47 C -5.740613008 2.031511413 -1.333343993 48 H -5.889699435 1.242600935 -2.099026671 49 H -5.978275934 2.982653019 -1.847182416 50 C -3.962178990 -1.629959390 1.210008222 51 H -4.326884365 -0.593130831 1.357039603 52 H -4.073805312 -2.097252607 2.212202225 53 C 5.738212971 -2.035962975 -1.332451205 54 H 5.885169938 -1.252275897 -2.103854973 55 H 5.976049600 -2.990516673 -1.839995509 56 C 3.960981679 1.630317666 1.208375735 57 H 4.324551171 0.593407876 1.356965627 58 H 4.070963088 2.098869463 2.210256516 59 C -6.323873218 -2.149725989 0.478020846 60 H -6.543088972 -1.065382009 0.530824982 61 H -6.588913811 -2.559232384 1.469915275 62 C -7.191169011 -2.796884400 -0.609660135 63 H -6.958632974 -2.347808161 -1.594094699 64 H -6.947644446 -3.871965814 -0.701075635 65 C -8.676840720 -2.623203337 -0.295921487 66 H -8.942691267 -1.564004905 -0.190352857 67 H -9.303358305 -3.041901806 -1.090364190 68 H -8.951332601 -3.124722000 0.638153501 69 C -8.127598643 1.538200665 -0.654763891 70 H -8.490500446 2.384256999 -1.266786552 71 H -8.130977189 0.656943883 -1.323789789 72 C -9.076727807 1.299441151 0.527403343 73 H -9.103764934 2.195010822 1.176791753 74 H -8.691543530 0.478638122 1.162192194 75 C -10.486506813 0.966119277 0.039925747 76 H -11.172848128 0.815027406 0.880430222 77 H -10.897932778 1.771793472 -0.578140473 78 H -10.499163402 0.051756049 -0.563766077 79 C 6.324920978 2.156001857 0.487468567 80 H 6.547487124 1.073158845 0.553616542 81 H 6.583549369 2.577667995 1.476006141 82 C 7.195400334 2.793924113 -0.603185806 83 H 6.971071296 2.331233767 -1.583180028 84 H 6.946766252 3.866485327 -0.709573793 85 C 8.680142987 2.632195850 -0.278978103 86 H 8.952602812 1.575558942 -0.165569177 87 H 9.308695130 3.050642222 -1.071988048 88 H 8.945318293 3.141028616 0.653859329 89 C 8.127461075 -1.545094723 -0.660544503 90 H 8.486084079 -2.399008302 -1.264131755 91 H 8.134509188 -0.670814291 -1.338610395 92 C 9.078392934 -1.298943892 0.518709272 93 H 9.107589009 -2.191067065 1.172646673 94 H 8.693327974 -0.475228900 1.149880536 95 C 10.486883099 -0.966616512 0.026623389 96 H 11.173896811 -0.806878281 0.865142651 97 H 10.899164736 -1.776693692 -0.585232326 98 H 10.496709036 -0.057412127 -0.584871224 DBN(C7) (PM7) 1 C -2.122642342 3.261002680 -0.235843030 2 C -3.664457830 0.978293976 -0.546716335 3 C -1.570707496 2.009675472 0.078011645 4 C -3.430913205 3.373100919 -0.681204492 5 C -4.201449599 2.220583731 -0.864112012 6 C -2.378000091 0.858346975 -0.007906991 7 H -4.253543396 0.083980502 -0.749852591 8 C -0.158585296 1.865967012 0.393768950 9 C 2.598431632 1.517865774 0.840713964 10 C 0.644362844 2.954286202 0.745414875 11 C 0.425346227 0.586212622 0.309766342 12 C 1.830573495 0.436839295 0.383927102 13 C -0.425239619 -0.585060234 0.310070927 14 C -1.992642318 -2.766300459 1.012279044 15 C 0.158716919 -1.864824494 0.394544290 16 C -1.830478920 -0.435699197 0.383721008 17 C -2.598432147 -1.516764801 0.840407301 18 C -0.644243538 -2.953030086 0.746129948 19 H -0.210907859 -3.946827909 0.843844388 20 H -2.591660865 -3.606804778 1.359307472 21 C 1.570889907 -2.008630092 0.079152973 22 C 4.201290891 -2.219799883 -0.863809469 23 C 2.378237383 -0.857321822 -0.007269108 24 C 2.122774849 -3.260088940 -0.234032858 25 C 3.430862321 -3.372258653 -0.680034108 26 C 3.664505195 -0.977380565 -0.546420316 27 H 1.512231795 -4.157669613 -0.147634734 28 H 3.849267195 -4.349309235 -0.907310132 29 H 4.253727520 -0.083168524 -0.749903157 30 H 0.210753709 3.947917731 0.842983425 31 H -1.511899380 4.158639754 -0.150079473 32 H -3.849590479 4.349952771 -0.908453513 33 C 6.592598270 -2.168030163 -0.214670036 34 H 6.588743123 -3.096555286 0.385811784 35 H 6.259083389 -1.366459910 0.473444932 36 C -6.592460059 2.166919669 -0.213686203 37 H -6.588782198 3.094830319 0.387728540 38 H -6.258225364 1.364856142 0.473569875 39 C -4.959870666 -2.108646415 0.246113943 40 H -4.725337702 -1.777873194 -0.784758506 41 H -4.768638200 -3.197872633 0.252123939 42 C 1.992608900 2.767529703 1.012176067 43 H 2.591638392 3.607992257 1.359647642 44 C 4.960250228 2.110046878 0.248363032 45 H 4.725246505 1.781039735 -0.782935722 46 H 4.770011822 3.199394185 0.256072476 47 C -5.603313891 2.301012009 -1.383936085 48 H -5.782295257 1.500117446 -2.130791469 49 H -5.784217026 3.248335970 -1.926610976 50 C -4.035915126 -1.406165047 1.253350620 51 H -4.339637340 -0.348667039 1.393805160 52 H -4.168631326 -1.859670368 2.259245189 53 C 5.602750071 -2.300657326 -1.384457666 54 H 5.781821369 -1.499599122 -2.131010409 55 H 5.782715400 -3.247938224 -1.927641294 56 C 4.035631273 1.406962312 1.254418518 57 H 4.339068851 0.349238624 1.394191377 58 H 4.167713319 1.859600060 2.260747615 59 C -6.430238807 -1.826162401 0.573225187 60 H -6.597574841 -0.736854168 0.682867516 61 H -6.694510138 -2.272507534 1.549366380 62 C -7.344746451 -2.378440256 -0.526901682 63 H -7.108800276 -1.894069741 -1.493091225 64 H -7.156673255 -3.457872392 -0.674202506 65 C -8.817613888 -2.146814867 -0.170063505 66 H -8.993001231 -1.074358733 0.043462258 67 H -9.072514847 -2.683265614 0.761953422 68 C -8.004777860 1.863188113 -0.723854121 69 H -8.347139011 2.664148159 -1.404081979 70 H -7.999023438 0.933718779 -1.325638137 71 C -8.979970309 1.715563201 0.450622378 72 H -8.971395787 2.631646421 1.070245420 73 H -8.646953106 0.897944789 1.117732526 74 C -10.400536210 1.439641803 -0.056744738 75 H -10.763143864 2.297557024 -0.652633535 76 H -10.399777291 0.574898923 -0.747701795 77 C 6.430360080 1.825590709 0.574805980 78 H 6.596318877 0.735933811 0.683961016 79 H 6.695568880 2.271218764 1.551032957 80 C 7.345057157 2.377147580 -0.525719393 81 H 7.108591501 1.892654463 -1.491676569 82 H 7.157618784 3.456620544 -0.673109287 83 C 8.817786635 2.144533290 -0.169068310 84 H 8.992610069 1.071781216 0.043680019 85 H 9.073077531 2.680224539 0.763309970 86 C 8.004903403 -1.864694654 -0.725252796 87 H 8.346954762 -2.666073368 -1.405246522 88 H 7.999412432 -0.935499860 -1.327332874 89 C 8.980118668 -1.717123968 0.449288157 90 H 8.971566023 -2.633401923 1.068735882 91 H 8.646928083 -0.899746899 1.116580302 92 C 10.400671191 -1.441174113 -0.058097311 93 H 10.764472267 -2.300623072 -0.651013892 94 H 10.399447736 -0.578659158 -0.751878464 95 C 11.352368235 -1.168952092 1.113989912 96 H 11.323432866 -2.013518615 1.828061026 97 H 11.010415299 -0.282046875 1.680471238 98 C 12.782749940 -0.954050045 0.619846059 99 H 13.465535688 -0.759112907 1.454155176 100 H 13.158617291 -1.834316323 0.086717446 101 H 12.848681176 -0.101648538 -0.065476889 102 C 9.734500680 2.605206581 -1.309408620 103 H 9.531738826 3.664529485 -1.555392182 104 H 9.510779034 2.031753656 -2.228664569 105 C 11.204628543 2.431288653 -0.929400307 106 H 11.866744870 2.717394025 -1.753548059 107 H 11.469754424 3.047930476 -0.063493576 108 H 11.428373762 1.389341371 -0.670296938 109 C -11.353282542 1.172118790 1.115514266 110 H -11.324808346 2.019418441 1.826437052 111 H -11.011993600 0.287322129 1.685684272 112 C -12.783250467 0.955397764 0.621118883 113 H -13.467918069 0.769826987 1.455980882 114 H -13.156601384 1.830982592 0.078746137 115 H -12.849666330 0.096361669 -0.055915506 116 C -9.734166545 -2.607143188 -1.310498139 117 H -9.510673689 -2.033305690 -2.229494831 118 H -9.531039326 -3.666402346 -1.557009925 119 C -11.204404006 -2.434270553 -0.930528638 120 H -11.866277564 -2.718552473 -1.755304600 121 H -11.469646913 -3.052748133 -0.066142276 122 H -11.428358401 -1.392802654 -0.669099330 DBN(C9) (PM7) 1 C -2.010743478 3.329896009 -0.214887818 2 C -3.626752893 1.097441737 -0.524135539 3 C -1.501771699 2.062037797 0.104374334 4 C -3.312415997 3.482594714 -0.667573327 5 C -4.119008606 2.355199449 -0.853130715 6 C -2.346901854 0.938243000 0.020092626 7 H -4.243327415 0.220763605 -0.723137502 8 C -0.096207400 1.871101441 0.423959754 9 C 2.644427848 1.426160015 0.884795163 10 C 0.741352735 2.929728729 0.784730347 11 C 0.444563473 0.572818903 0.336815378 12 C 1.843066843 0.375273942 0.415795860 13 C -0.444166080 -0.569416081 0.336659448 14 C -2.080683982 -2.692327167 1.056579508 15 C 0.096627953 -1.867702429 0.423473428 16 C -1.842679265 -0.371945465 0.415653500 17 C -2.644124542 -1.423199099 0.883742754 18 C -0.740859419 -2.926557318 0.783321265 19 H -0.339604552 -3.933269601 0.884636191 20 H -2.705252935 -3.510293309 1.412694019 21 C 1.502175609 -2.058607957 0.103906505 22 C 4.118964036 -2.351470145 -0.854968656 23 C 2.347309873 -0.934721063 0.019451684 24 C 2.011026398 -3.326328276 -0.215859207 25 C 3.312445256 -3.478934497 -0.669431407 26 C 3.626981591 -1.093754476 -0.525282229 27 H 1.372090634 -4.204046480 -0.129681393 28 H 3.697034129 -4.468550614 -0.902069595 29 H 4.243564478 -0.216990263 -0.724013692 30 H 0.340005949 3.936349706 0.886587598 31 H -1.371609249 4.207595112 -0.128804264 32 H -3.697283855 4.472217634 -0.899680258 33 C 6.529198462 -2.316211320 -0.263071623 34 H 6.481844708 -3.190974035 0.411468349 35 H 6.263462785 -1.440749523 0.361641923 36 C -6.529326641 2.316681304 -0.260771451 37 H -6.482995915 3.190252216 0.415415664 38 H -6.262604191 1.440428027 0.362318385 39 C -5.043223841 -1.928982745 0.342439689 40 H -4.851982414 -1.583483321 -0.692234827 41 H -4.864052378 -3.020082823 0.321755272 42 C 2.081088790 2.695237449 1.058280064 43 H 2.705609049 3.512827032 1.415216472 44 C 5.043928002 1.931985285 0.345167410 45 H 4.851610534 1.589352731 -0.690233367 46 H 4.866446078 3.023393737 0.327373943 47 C -5.507787715 2.482395249 -1.397863074 48 H -5.682595348 1.717621766 -2.182783335 49 H -5.659116335 3.455656112 -1.902979911 50 C -4.068905122 -1.251954176 1.318425655 51 H -4.327016768 -0.180671680 1.448190122 52 H -4.198355718 -1.685737639 2.333667383 53 C 5.507431181 -2.478770355 -1.400375592 54 H 5.682861501 -1.712823442 -2.184067653 55 H 5.657672329 -3.451367646 -1.907115517 56 C 4.069000675 1.253977771 1.319873535 57 H 4.326652132 0.182533949 1.448447236 58 H 4.198050851 1.686503580 2.335758266 59 C -6.493961989 -1.637859433 0.743200896 60 H -6.631389157 -0.555294044 0.930850413 61 H -6.731090725 -2.141666434 1.698393806 62 C -7.464095535 -2.096734490 -0.352516846 63 H -7.276654021 -1.530330892 -1.284233480 64 H -7.286096090 -3.159029497 -0.601165294 65 C -8.916192891 -1.899896560 0.099091026 66 H -9.071571279 -0.855895590 0.435308651 67 H -9.129261962 -2.536258062 0.977461720 68 C -7.943683734 2.146676253 -0.823666664 69 H -8.205597693 3.006314368 -1.467253555 70 H -7.985705889 1.253256036 -1.475979794 71 C -8.964452106 2.009623010 0.312715506 72 H -8.954988182 2.916332257 0.945391786 73 H -8.679064963 1.174120732 0.979772967 74 C -10.369642354 1.777428465 -0.255337347 75 H -10.683425284 2.650647513 -0.856611853 76 H -10.360774993 0.917265950 -0.952949628 77 C 6.494363591 1.637622176 0.744405435 78 H 6.629756841 0.554407788 0.930791657 79 H 6.733326438 2.139757052 1.699923684 80 C 7.464416519 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16 C -1.851846216 -0.306073348 0.476901952 17 C -2.687010436 -1.329324749 0.947784924 18 C -0.840248049 -2.899033692 0.821510240 19 H -0.476637970 -3.921369556 0.907449463 20 H -2.822910704 -3.418174996 1.453273004 21 C 1.434730545 -2.101746402 0.156254338 22 C 4.034313347 -2.465047445 -0.828208129 23 C 2.314332234 -1.004481394 0.076465187 24 C 1.906115391 -3.382770032 -0.168723231 25 C 3.197658343 -3.569867258 -0.637463240 26 C 3.586030038 -1.197228156 -0.476339788 27 H 1.243828118 -4.242466595 -0.077206426 28 H 3.551051330 -4.568582023 -0.880649033 29 H 4.228615853 -0.337528661 -0.667702219 30 H 0.477205050 3.933806583 0.915634249 31 H -1.244130400 4.257102329 -0.067328545 32 H -3.552410293 4.584800797 -0.867990286 33 C 6.478483572 -2.507725126 -0.334161613 34 H 6.480879613 -3.419175672 0.291371546 35 H 6.238955994 -1.672573196 0.352336653 36 C -6.479833178 2.520166059 -0.326164059 37 H -6.484506166 3.430153412 0.301317178 38 H -6.238979173 1.683923863 0.358645976 39 C -5.123890831 -1.739271191 0.470760618 40 H -4.959458678 -1.402410347 -0.570874881 41 H -4.987328899 -2.836289012 0.447647105 42 C 2.170657544 2.631785532 1.108114451 43 H 2.823562823 3.429051157 1.460132651 44 C 5.124233967 1.751508905 0.474486743 45 H 4.959930510 1.417203657 -0.567964876 46 H 4.988052142 2.848605578 0.453752513 47 C -5.400201225 2.640904201 -1.414499469 48 H -5.562013911 1.870645962 -2.197678533 49 H -5.501783013 3.611043813 -1.938630528 50 C -4.093260843 -1.096810479 1.411228755 51 H -4.303508788 -0.014224841 1.536255633 52 H -4.213561038 -1.515304331 2.434398767 53 C 5.399072665 -2.624154903 -1.423117769 54 H 5.561793656 -1.851538191 -2.203980583 55 H 5.499815779 -3.592777626 -1.949906354 56 C 4.093205584 1.107193542 1.413019651 57 H 4.302794979 0.024057564 1.535135098 58 H 4.213492920 1.522729285 2.437444591 59 C -6.543753369 -1.388714403 0.929106395 60 H -6.642038915 -0.294348581 1.067463605 61 H -6.740460030 -1.836766856 1.921009283 62 C -7.588248322 -1.873071958 -0.083904008 63 H -7.451242050 -1.351155499 -1.049278848 64 H -7.447208250 -2.948397094 -0.296555438 65 C -9.000886805 -1.623878416 0.457450903 66 H -9.121616210 -0.555316060 0.722927408 67 H -9.148658650 -2.187744621 1.397355833 68 C -7.856227565 2.295808296 -0.961476106 69 H -8.061201610 3.079707680 -1.714079780 70 H -7.863753485 1.335312923 -1.512028212 71 C -8.961303264 2.293870554 0.102328602 72 H -9.009945757 3.279125445 0.601605897 73 H -8.725311200 1.562825372 0.897985432 74 C -10.312180450 1.958147679 -0.541027319 75 H -10.522671225 2.664609869 -1.365642234 76 H -10.269681932 0.953574227 -1.005448119 77 C 6.543704872 1.399101222 0.932538997 78 H 6.640051780 0.304807396 1.072603161 79 H 6.741733467 1.848318805 1.923610611 80 C 7.588454659 1.879848829 -0.081948334 81 H 7.450176900 1.356336413 -1.046167409 82 H 7.449143096 2.955020250 -0.296726145 83 C 9.000862206 1.629409471 0.459274453 84 H 9.119299169 0.561153753 0.727816597 85 H 9.150395190 2.195415430 1.397550434 86 C 7.855670345 -2.284994501 -0.968326133 87 H 8.059368174 -3.067831251 -1.722495620 88 H 7.865946440 -1.323426593 -1.516705951 89 C 8.959780150 -2.288221369 0.096559924 90 H 9.005429853 -3.274941024 0.593384170 91 H 8.724747746 -1.558698861 0.893815094 92 C 10.312094046 -1.954321206 -0.544782675 93 H 10.521403056 -2.659220490 -1.370968252 94 H 10.272663462 -0.948437764 -1.006774119 95 C 11.445575644 -2.008033790 0.486668133 96 H 11.458456141 -2.992806412 0.988956090 97 H 11.270150585 -1.263479032 1.285017381 98 C 12.794634024 -1.749544225 -0.196048740 99 H 12.993793588 -2.538508268 -0.944910259 100 H 12.758339771 -0.798486594 -0.762692763 101 C 10.069766102 2.024449228 -0.566733627 102 H 9.913255560 3.065835579 -0.902800040 103 H 9.977952152 1.396722958 -1.471988758 104 C 11.466890989 1.873100008 0.047478683 105 H 11.584992697 2.579021765 0.890485098 106 H 11.580102760 0.860696603 0.483082880 107 C -11.446841712 2.006067436 0.489288322 108 H -11.462802890 2.989311559 0.994903888 109 H -11.270254875 1.259717002 1.285473948 110 C -12.794498376 1.746139301 -0.195476338 111 H -12.995007262 2.536107831 -0.942966881 112 H -12.755189777 0.796606000 -0.764408075 113 C -10.069322286 -2.024504793 -0.566761888 114 H -9.979393870 -1.399360803 -1.474046111 115 H -9.910434325 -3.066512146 -0.899801997 116 C -11.466495205 -1.874674603 0.047644263 117 H -11.581944546 -2.577906604 0.893259935 118 H -11.582441151 -0.861052588 0.479475649 119 C 12.563910765 2.112291815 -0.996667104 120 H 12.420197278 3.093554195 -1.484909436 121 H 12.491204136 1.359149155 -1.802832876 122 C 13.946744523 2.050700048 -0.335342813 123 H 14.045601008 1.116155539 0.251675143 124 H 14.053219412 2.876421260 0.392213944 125 C 13.932618296 -1.699759572 0.830397099 126 H 13.924728042 -2.612299391 1.454675450 127 H 13.778477162 -0.855377446 1.527431392 128 C 15.285215576 -1.563264548 0.119702142 129 H 15.259042286 -0.714531001 -0.591329338 130 H 15.480751693 -2.462581918 -0.493330218 131 C -13.933351743 1.690734139 0.829512497 132 H -13.928096198 2.601108184 1.456919644 133 H -13.777799972 0.844481647 1.524122365 134 C -15.284890070 1.553153818 0.117291900 135 H -15.256404870 0.706193988 -0.595904630 136 H -15.482003374 2.453135897 -0.494047518 137 C -12.563278353 -2.121430395 -0.994797014 138 H -12.492532471 -1.372371262 -1.804921468 139 H -12.417489060 -3.104931944 -1.477913190 140 C -13.946057368 -2.059629690 -0.333554958 141 H -14.047851007 -1.121508768 0.247016551 142 H -14.049533462 -2.880703101 0.399777994 143 C 15.063345060 2.124516453 -1.383597376 144 H 14.995967353 1.260217900 -2.070254685 145 H 14.935857189 3.023220508 -2.014806637 146 C 16.437022746 2.152710849 -0.701543356 147 H 16.526513601 1.309528347 0.010923940 148 H 16.539500436 3.070410333 -0.093662553 149 C 16.417855153 -1.358986155 1.132780964 150 H 16.267546184 -0.410903438 1.682052221 151 H 16.394712841 -2.158270248 1.896682668 152 C 17.778331584 -1.351882532 0.424376946 153 H 17.768572243 -0.630363394 -0.415417123 154 H 17.971690799 -2.340187217 -0.032115793 155 C -16.417911997 1.343659495 1.128811061 156 H -16.266415979 0.393998209 1.675007178 157 H -16.396490996 2.140448254 1.895464443 158 C -17.778044826 1.336499024 0.419908628 159 H -17.767148686 0.616555782 -0.421181555 160 H -17.972316804 2.325576384 -0.034676364 161 C -15.062537420 -2.144985376 -1.380958982 162 H -14.996903346 -1.286867968 -2.075441878 163 H -14.933370976 -3.049301541 -2.003743491 164 C -16.436200735 -2.169699093 -0.698965713 165 H -16.528310600 -1.319235979 0.004313143 166 H -16.536290000 -3.081074653 -0.081304547 167 C 17.564949703 2.079228174 -1.738590313 168 H 17.495258351 1.131898566 -2.305668254 169 H 17.449127911 2.888069396 -2.484196812 170 C 18.931958404 2.185163685 -1.062737990 171 H 19.061268333 1.409626347 -0.297511856 172 H 19.744200171 2.072673649 -1.788156659 173 H 19.061444065 3.154862845 -0.569911585 174 C 18.902447614 -0.995180549 1.405686909 175 H 18.746000005 0.025005415 1.804121521 176 H 18.868993184 -1.670131458 2.281701720 177 C 20.269275653 -1.090128340 0.727554818 178 H 20.320352709 -0.458588173 -0.166446479 179 H 21.070668982 -0.771693284 1.402834585 180 H 20.489627993 -2.116975405 0.415390898 181 C -18.901807733 0.976685222 1.400204579 182 H -18.868766185 1.649186790 2.278136521 183 H -18.744734153 -0.044671269 1.796009625 184 C -20.268815938 1.072699727 0.722800128 185 H -21.070140150 0.754749088 1.398476433 186 H -20.489076798 2.099823094 0.411038499 187 H -20.320665462 0.441510877 -0.171440036 188 C -17.563889685 -2.110713401 -1.736967825 189 H -17.495112546 -1.170723274 -2.316270968 190 H -17.446825882 -2.929191421 -2.471849545 191 C -18.931087965 -2.209644612 -1.060513955 192 H -19.061286867 -1.425496751 -0.304148237 193 H -19.743258343 -2.105710354 -1.787328760 194 H -19.060304165 -3.173635294 -0.556726600 DBN(H) dimer r = 0.0, θ = 0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.731107 1.308264 -1.835488 2 6 0 -3.730975 -1.457272 -1.740774 3 6 0 -2.489119 0.635200 -1.786476 4 6 0 -4.933353 0.624715 -1.835198 5 6 0 -4.933287 -0.775418 -1.787246 6 6 0 -2.489052 -0.782313 -1.737929 7 1 0 -5.869535 -1.326738 -1.788706 8 1 0 -3.759668 -2.539729 -1.709781 9 6 0 -1.217738 1.366442 -1.788485 10 6 0 1.220804 2.768990 -1.805574 11 6 0 -1.185763 2.768578 -1.814256 12 6 0 0.017719 0.650573 -1.764494 13 6 0 1.253072 1.366865 -1.779571 14 6 0 0.017441 3.460264 -1.820786 15 1 0 0.017317 4.546684 -1.837883 16 1 0 2.141252 3.339429 -1.810056 17 6 0 0.017788 -0.795908 -1.714955 18 6 0 0.017778 -3.602867 -1.578889 19 6 0 1.253209 -1.511436 -1.680995 20 6 0 -1.217601 -1.511859 -1.689909 21 6 0 -1.185492 -2.912469 -1.619692 22 6 0 1.221074 -2.912057 -1.611010 23 1 0 -2.106025 -3.482106 -1.591782 24 1 0 2.141577 -3.481379 -1.576457 25 1 0 0.017757 -4.687911 -1.521618 26 6 0 2.524724 -0.781455 -1.719840 27 6 0 4.969182 0.626410 -1.799470 28 6 0 2.524656 0.636058 -1.768387 29 6 0 3.766866 -1.455989 -1.713723 30 6 0 4.969249 -0.773723 -1.751519 31 6 0 3.766735 1.309548 -1.808437 32 1 0 3.795705 -2.538436 -1.682522 33 1 0 5.905672 -1.324722 -1.746222 34 1 0 3.795470 2.391596 -1.851365 35 1 0 5.905553 1.176569 -1.831886 36 1 0 -2.106350 3.338701 -1.825381 37 1 0 -3.759902 2.390303 -1.878624 38 1 0 -5.869654 1.174553 -1.874370 39 6 0 -3.766677 1.454193 1.661288 40 6 0 -3.766545 -1.311344 1.756001 41 6 0 -2.524689 0.781128 1.710300 42 6 0 -4.968924 0.770643 1.661578 43 6 0 -4.968857 -0.629490 1.709530 44 6 0 -2.524622 -0.636385 1.758846 45 1 0 -5.905105 -1.180810 1.708070 46 1 0 -3.795238 -2.393800 1.786995 47 6 0 -1.253308 1.512370 1.708290 48 6 0 1.185234 2.914918 1.691202 49 6 0 -1.221333 2.914506 1.682519 50 6 0 -0.017851 0.796502 1.732282 51 6 0 1.217502 1.512793 1.717205 52 6 0 -0.018129 3.606192 1.675989 53 1 0 -0.018253 4.692613 1.658892 54 1 0 2.105682 3.485357 1.686720 55 6 0 -0.017782 -0.649980 1.781821 56 6 0 -0.017792 -3.456939 1.917887 57 6 0 1.217639 -1.365507 1.815781 58 6 0 -1.253171 -1.365930 1.806866 59 6 0 -1.221062 -2.766541 1.877083 60 6 0 1.185504 -2.766129 1.885766 61 1 0 -2.141595 -3.336177 1.904993 62 1 0 2.106007 -3.335450 1.920318 63 1 0 -0.017813 -4.541983 1.975158 64 6 0 2.489154 -0.635526 1.776936 65 6 0 4.933612 0.772338 1.697305 66 6 0 2.489086 0.781986 1.728389 67 6 0 3.731296 -1.310060 1.783053 68 6 0 4.933678 -0.627795 1.745257 69 6 0 3.731164 1.455476 1.688339 70 1 0 3.760135 -2.392507 1.814254 71 1 0 5.870102 -1.178794 1.750553 72 1 0 3.759900 2.537524 1.645411 73 1 0 5.869983 1.322498 1.664889 74 1 0 -2.141920 3.484630 1.671395 75 1 0 -3.795473 2.536231 1.618152 76 1 0 -5.905225 1.320482 1.622406 --------------------------------------------------------------------- DBN(H) dimer r = 0.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.373945 -1.972479 -1.583996 2 6 0 3.395829 0.709401 -2.265320 3 6 0 2.141927 -1.282409 -1.646324 4 6 0 4.577306 -1.345219 -1.850652 5 6 0 4.588385 0.012561 -2.195592 6 6 0 2.153143 0.092225 -1.995546 7 1 0 5.525494 0.518821 -2.410172 8 1 0 3.432662 1.756726 -2.539639 9 6 0 0.869205 -1.954265 -1.363624 10 6 0 -1.572800 -3.246590 -0.834077 11 6 0 0.827645 -3.307020 -0.994845 12 6 0 -0.357746 -1.230212 -1.462289 13 6 0 -1.595320 -1.892222 -1.198564 14 6 0 -0.377138 -3.943806 -0.731835 15 1 0 -0.384304 -4.991770 -0.444917 16 1 0 -2.494655 -3.773245 -0.620852 17 6 0 -0.346300 0.172514 -1.818647 18 6 0 -0.321247 2.905669 -2.471923 19 6 0 -1.572544 0.899011 -1.907668 20 6 0 0.891981 0.836968 -2.072728 21 6 0 0.872599 2.202178 -2.394440 22 6 0 -1.527846 2.262608 -2.233672 23 1 0 1.796117 2.734577 -2.584998 24 1 0 -2.440682 2.841236 -2.301241 25 1 0 -0.311230 3.963484 -2.719972 26 6 0 -2.847880 0.218123 -1.660606 27 6 0 -5.300044 -1.096562 -1.189124 28 6 0 -2.859097 -1.156511 -1.311385 29 6 0 -4.082943 0.897675 -1.764434 30 6 0 -5.288965 0.261218 -1.534064 31 6 0 -4.104826 -1.784205 -1.083111 32 1 0 -4.103495 1.946444 -2.034911 33 1 0 -6.219765 0.814501 -1.623542 34 1 0 -4.142506 -2.834456 -0.820338 35 1 0 -6.239557 -1.611128 -1.007319 36 1 0 1.742144 -3.879904 -0.904609 37 1 0 3.393650 -3.024175 -1.325066 38 1 0 5.505701 -1.906808 -1.793949 39 6 0 4.079221 -0.910532 1.713704 40 6 0 4.101105 1.771348 1.032381 41 6 0 2.847203 -0.220462 1.651376 42 6 0 5.282582 -0.283272 1.447048 43 6 0 5.293661 1.074508 1.102108 44 6 0 2.858420 1.154172 1.302154 45 1 0 6.230770 1.580767 0.887528 46 1 0 4.137938 2.818672 0.758061 47 6 0 1.574482 -0.892318 1.934076 48 6 0 -0.867524 -2.184644 2.463624 49 6 0 1.532921 -2.245073 2.302856 50 6 0 0.347530 -0.168266 1.835411 51 6 0 -0.890044 -0.830275 2.099136 52 6 0 0.328138 -2.881859 2.565866 53 1 0 0.320973 -3.929823 2.852783 54 1 0 -1.789379 -2.711298 2.676848 55 6 0 0.358976 1.234461 1.479053 56 6 0 0.384029 3.967616 0.825777 57 6 0 -0.867268 1.960958 1.390032 58 6 0 1.597257 1.898915 1.224972 59 6 0 1.577875 3.264125 0.903261 60 6 0 -0.822570 3.324555 1.064029 61 1 0 2.501393 3.796524 0.712703 62 1 0 -1.735406 3.903183 0.996459 63 1 0 0.394046 5.025431 0.577728 64 6 0 -2.142604 1.280070 1.637094 65 6 0 -4.594768 -0.034615 2.108576 66 6 0 -2.153821 -0.094564 1.986316 67 6 0 -3.377666 1.959622 1.533266 68 6 0 -4.583689 1.323164 1.763636 69 6 0 -3.399550 -0.722259 2.214589 70 1 0 -3.398219 3.008391 1.262789 71 1 0 -5.514488 1.876447 1.674158 72 1 0 -3.437230 -1.772510 2.477362 73 1 0 -5.534281 -0.549181 2.290382 74 1 0 2.447420 -2.817957 2.393091 75 1 0 4.098927 -1.962228 1.972634 76 1 0 6.210977 -0.844861 1.503752 --------------------------------------------------------------------- DBN(H) dimer r = 1.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.985259 -2.409776 -1.403898 2 6 0 3.070964 0.156716 -2.434885 3 6 0 1.778717 -1.679150 -1.495510 4 6 0 4.194896 -1.877242 -1.811113 5 6 0 4.238287 -0.577880 -2.333080 6 6 0 1.822646 -0.363660 -2.023956 7 1 0 5.180574 -0.146460 -2.659406 8 1 0 3.132200 1.156636 -2.847084 9 6 0 0.499075 -2.250651 -1.063037 10 6 0 -1.957045 -3.352072 -0.245562 11 6 0 0.426784 -3.540561 -0.516615 12 6 0 -0.703138 -1.491330 -1.195377 13 6 0 -1.948390 -2.057130 -0.784749 14 6 0 -0.784835 -4.082942 -0.111676 15 1 0 -0.815796 -5.083183 0.311597 16 1 0 -2.884960 -3.804553 0.081363 17 6 0 -0.658310 -0.148956 -1.734622 18 6 0 -0.565945 2.471835 -2.744797 19 6 0 -1.859190 0.614011 -1.857774 20 6 0 0.588275 0.420489 -2.136062 21 6 0 0.602842 1.731604 -2.634498 22 6 0 -1.780986 1.920094 -2.363446 23 1 0 1.533890 2.192655 -2.939830 24 1 0 -2.673580 2.525340 -2.461421 25 1 0 -0.529612 3.486771 -3.131042 26 6 0 -3.143758 0.029035 -1.459253 27 6 0 -5.614079 -1.101643 -0.695787 28 6 0 -3.187687 -1.286455 -0.930807 29 6 0 -4.356036 0.743971 -1.590400 30 6 0 -5.570688 0.197718 -1.217754 31 6 0 -4.441741 -1.822521 -0.559414 32 1 0 -4.351788 1.748396 -1.996120 33 1 0 -6.483379 0.775811 -1.333160 34 1 0 -4.504572 -2.826806 -0.158214 35 1 0 -6.560896 -1.545455 -0.400684 36 1 0 1.322510 -4.137238 -0.397046 37 1 0 2.979416 -3.418567 -1.009178 38 1 0 5.103057 -2.467727 -1.726929 39 6 0 4.349024 -0.763151 1.542071 40 6 0 4.434729 1.803341 0.511085 41 6 0 3.142482 -0.032525 1.450459 42 6 0 5.558661 -0.230617 1.134857 43 6 0 5.602052 1.068744 0.612890 44 6 0 3.186411 1.282965 0.922013 45 1 0 6.544339 1.500164 0.286564 46 1 0 4.495965 2.803260 0.098885 47 6 0 1.862840 -0.604027 1.882932 48 6 0 -0.593280 -1.705447 2.700407 49 6 0 1.790549 -1.893937 2.429355 50 6 0 0.660627 0.155294 1.750593 51 6 0 -0.584625 -0.410505 2.161220 52 6 0 0.578930 -2.436317 2.834293 53 1 0 0.547969 -3.436558 3.257566 54 1 0 -1.521195 -2.157928 3.027332 55 6 0 0.705455 1.497669 1.211347 56 6 0 0.797820 4.118459 0.201172 57 6 0 -0.495425 2.260636 1.088195 58 6 0 1.952040 2.067114 0.809907 59 6 0 1.966607 3.378229 0.311471 60 6 0 -0.417221 3.566719 0.582524 61 1 0 2.897655 3.839279 0.006140 62 1 0 -1.309815 4.171965 0.484549 63 1 0 0.834153 5.133396 -0.185073 64 6 0 -1.779993 1.675660 1.486717 65 6 0 -4.250314 0.544981 2.250182 66 6 0 -1.823922 0.360170 2.015163 67 6 0 -2.992271 2.390596 1.355569 68 6 0 -4.206923 1.844343 1.728216 69 6 0 -3.077976 -0.175897 2.386556 70 1 0 -2.988024 3.395021 0.949849 71 1 0 -5.119615 2.422436 1.612809 72 1 0 -3.140808 -1.180181 2.787755 73 1 0 -5.197131 0.101170 2.545286 74 1 0 2.686275 -2.490614 2.548923 75 1 0 4.343181 -1.771942 1.936791 76 1 0 6.466822 -0.821102 1.219040 --------------------------------------------------------------------- DBN(H) dimer r = 1.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.577744 -2.708882 -1.318494 2 6 0 2.757237 -0.197639 -2.466800 3 6 0 1.408395 -1.918859 -1.398737 4 6 0 3.796766 -2.260456 -1.793402 5 6 0 3.887640 -0.989067 -2.374766 6 6 0 1.500397 -0.631688 -1.987317 7 1 0 4.837749 -0.623599 -2.754557 8 1 0 2.854543 0.778798 -2.925711 9 6 0 0.118465 -2.401292 -0.894288 10 6 0 -2.358129 -3.332289 0.061560 11 6 0 0.000200 -3.660638 -0.287878 12 6 0 -1.046652 -1.584635 -1.016644 13 6 0 -2.302820 -2.064177 -0.535521 14 6 0 -1.221403 -4.118877 0.185275 15 1 0 -1.288084 -5.096791 0.654145 16 1 0 -3.294975 -3.719517 0.442375 17 6 0 -0.952771 -0.271159 -1.617252 18 6 0 -0.762982 2.294791 -2.747479 19 6 0 -2.116009 0.549460 -1.730649 20 6 0 0.305276 0.212345 -2.089416 21 6 0 0.368920 1.498030 -2.646763 22 6 0 -1.989410 1.826380 -2.297324 23 1 0 1.310182 1.894571 -3.006522 24 1 0 -2.852281 2.474109 -2.389761 25 1 0 -0.688728 3.288673 -3.180244 26 6 0 -3.412883 0.052386 -1.259306 27 6 0 -5.907283 -0.909364 -0.355533 28 6 0 -3.504884 -1.234785 -0.670726 29 6 0 -4.590317 0.825359 -1.378098 30 6 0 -5.816409 0.362026 -0.936896 31 6 0 -4.769810 -1.685883 -0.229792 32 1 0 -4.549390 1.809645 -1.828655 33 1 0 -6.701436 0.982999 -1.044772 34 1 0 -4.869366 -2.667064 0.218393 35 1 0 -6.863778 -1.288296 -0.006186 36 1 0 0.867489 -4.299055 -0.174386 37 1 0 2.534567 -3.697912 -0.878663 38 1 0 4.675407 -2.894894 -1.715971 39 6 0 4.580433 -0.846200 1.330974 40 6 0 4.759926 1.665042 0.182668 41 6 0 3.411084 -0.056178 1.250732 42 6 0 5.799455 -0.397775 0.856066 43 6 0 5.890329 0.873615 0.274703 44 6 0 3.503086 1.230993 0.662152 45 1 0 6.840438 1.239082 -0.105089 46 1 0 4.857232 2.641479 -0.276243 47 6 0 2.121154 -0.538611 1.755180 48 6 0 -0.355440 -1.469607 2.711029 49 6 0 2.002889 -1.797957 2.361590 50 6 0 0.956037 0.278046 1.632824 51 6 0 -0.300131 -0.201496 2.113947 52 6 0 0.781286 -2.256196 2.834743 53 1 0 0.714604 -3.234110 3.303613 54 1 0 -1.292286 -1.856836 3.091843 55 6 0 1.049918 1.591522 1.032216 56 6 0 1.239707 4.157472 -0.098011 57 6 0 -0.113320 2.412141 0.918819 58 6 0 2.307965 2.075027 0.560052 59 6 0 2.371608 3.360712 0.002705 60 6 0 0.013279 3.689061 0.352144 61 1 0 3.312871 3.757252 -0.357054 62 1 0 -0.849593 4.336791 0.259707 63 1 0 1.313961 5.151354 -0.530776 64 6 0 -1.410194 1.915067 1.390163 65 6 0 -3.904594 0.953317 2.293935 66 6 0 -1.502195 0.627896 1.978742 67 6 0 -2.587629 2.688040 1.271370 68 6 0 -3.813720 2.224707 1.712572 69 6 0 -2.767121 0.176798 2.419677 70 1 0 -2.546701 3.672327 0.820813 71 1 0 -4.698747 2.845680 1.604696 72 1 0 -2.866677 -0.804383 2.867862 73 1 0 -4.861089 0.574385 2.643283 74 1 0 2.870177 -2.436374 2.475082 75 1 0 4.537256 -1.835231 1.770805 76 1 0 6.678096 -1.032213 0.933497 --------------------------------------------------------------------- DBN(H) dimer r = 2.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.166601 -2.928502 -1.267852 2 6 0 2.455368 -0.440264 -2.443629 3 6 0 1.041125 -2.075343 -1.325968 4 6 0 3.395998 -2.552310 -1.777461 5 6 0 3.542195 -1.292567 -2.372732 6 6 0 1.189137 -0.799964 -1.928628 7 1 0 4.501027 -0.983500 -2.779714 8 1 0 2.594793 0.525600 -2.913910 9 6 0 -0.260173 -2.481313 -0.784728 10 6 0 -2.759181 -3.265598 0.241807 11 6 0 -0.432401 -3.727311 -0.163842 12 6 0 -1.381030 -1.602130 -0.885296 13 6 0 -2.649067 -2.007275 -0.368251 14 6 0 -1.664963 -4.113171 0.344168 15 1 0 -1.773646 -5.082134 0.823647 16 1 0 -3.705954 -3.597121 0.649679 17 6 0 -1.229993 -0.300686 -1.500273 18 6 0 -0.927455 2.241743 -2.658745 19 6 0 -2.348525 0.582420 -1.591970 20 6 0 0.040369 0.108381 -2.008447 21 6 0 0.160795 1.384100 -2.579157 22 6 0 -2.165986 1.845813 -2.173509 23 1 0 1.113031 1.724841 -2.966180 24 1 0 -2.993748 2.539767 -2.250209 25 1 0 -0.809402 3.226513 -3.102471 26 6 0 -3.658415 0.161956 -1.083512 27 6 0 -6.178235 -0.652454 -0.108299 28 6 0 -3.806426 -1.113423 -0.480851 29 6 0 -4.793894 0.998237 -1.179801 30 6 0 -6.032038 0.607288 -0.703570 31 6 0 -5.082662 -1.490000 -0.004024 32 1 0 -4.710093 1.975139 -1.640384 33 1 0 -6.883792 1.275638 -0.794897 34 1 0 -5.224870 -2.460560 0.455635 35 1 0 -7.144968 -0.974850 0.268535 36 1 0 0.400826 -4.412046 -0.066292 37 1 0 2.080016 -3.910100 -0.817891 38 1 0 4.239851 -3.233988 -1.716281 39 6 0 4.781665 -1.018868 1.133137 40 6 0 5.070432 1.469369 -0.042640 41 6 0 3.656189 -0.165710 1.075021 42 6 0 6.011062 -0.642676 0.623529 43 6 0 6.157259 0.617066 0.028258 44 6 0 3.804201 1.109669 0.472361 45 1 0 7.116091 0.926134 -0.378724 46 1 0 5.209857 2.435233 -0.512920 47 6 0 2.354891 -0.571680 1.616261 48 6 0 -0.144117 -1.355965 2.642796 49 6 0 2.182663 -1.817677 2.237148 50 6 0 1.234034 0.307504 1.515693 51 6 0 -0.034003 -0.097642 2.032738 52 6 0 0.950101 -2.203538 2.745157 53 1 0 0.841418 -3.172501 3.224636 54 1 0 -1.090890 -1.687487 3.050668 55 6 0 1.385071 1.608947 0.900717 56 6 0 1.687609 4.151376 -0.257755 57 6 0 0.266539 2.492053 0.809020 58 6 0 2.655433 2.018015 0.392542 59 6 0 2.775859 3.293734 -0.178168 60 6 0 0.449078 3.755447 0.227480 61 1 0 3.728096 3.634475 -0.565191 62 1 0 -0.378684 4.449400 0.150780 63 1 0 1.805662 5.136146 -0.701482 64 6 0 -1.043350 2.071590 1.317478 65 6 0 -3.563171 1.257179 2.292690 66 6 0 -1.191362 0.796210 1.920138 67 6 0 -2.178830 2.907871 1.221189 68 6 0 -3.416974 2.516922 1.697419 69 6 0 -2.467598 0.419633 2.396965 70 1 0 -2.095029 3.884773 0.760606 71 1 0 -4.268728 3.185271 1.606093 72 1 0 -2.609806 -0.550927 2.856624 73 1 0 -4.529904 0.934783 2.669525 74 1 0 3.015890 -2.502413 2.334697 75 1 0 4.695081 -2.000466 1.583099 76 1 0 6.854915 -1.324355 0.684708 --------------------------------------------------------------------- DBN(H) dimer r = 2.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.765282 -3.088665 -1.226031 2 6 0 2.166147 -0.611268 -2.391782 3 6 0 0.685441 -2.177266 -1.261342 4 6 0 3.004691 -2.774124 -1.752878 5 6 0 3.207640 -1.519869 -2.343073 6 6 0 0.890910 -0.907443 -1.858863 7 1 0 4.174957 -1.258844 -2.763408 8 1 0 2.348828 0.349046 -2.858601 9 6 0 -0.626835 -2.517981 -0.701901 10 6 0 -3.147369 -3.176858 0.359563 11 6 0 -0.854655 -3.757314 -0.085602 12 6 0 -1.701355 -1.580554 -0.779580 13 6 0 -2.980753 -1.922030 -0.244852 14 6 0 -2.097757 -4.081333 0.439641 15 1 0 -2.249763 -5.046416 0.915153 16 1 0 -4.103810 -3.460947 0.780466 17 6 0 -1.491688 -0.284780 -1.389312 18 6 0 -1.073956 2.245895 -2.537664 19 6 0 -2.563543 0.656382 -1.458136 20 6 0 -0.209625 0.060431 -1.915184 21 6 0 -0.031187 1.331829 -2.480320 22 6 0 -2.323901 1.912285 -2.035155 23 1 0 0.931518 1.624698 -2.880410 24 1 0 -3.115134 2.649205 -2.094692 25 1 0 -0.911208 3.226034 -2.977485 26 6 0 -3.885668 0.301862 -0.931419 27 6 0 -6.429365 -0.385667 0.078885 28 6 0 -4.091137 -0.967961 -0.333898 29 6 0 -4.976978 1.197185 -1.004837 30 6 0 -6.226415 0.868588 -0.511310 31 6 0 -5.377843 -1.280212 0.160913 32 1 0 -4.849107 2.171376 -1.461015 33 1 0 -7.043176 1.581295 -0.585239 34 1 0 -5.563715 -2.244999 0.617130 35 1 0 -7.405739 -0.659388 0.469124 36 1 0 -0.057158 -4.485454 -0.005252 37 1 0 1.634220 -4.067329 -0.780457 38 1 0 3.812394 -3.499527 -1.709044 39 6 0 4.962958 -1.216837 0.958254 40 6 0 5.363823 1.260561 -0.207496 41 6 0 3.883117 -0.305438 0.922943 42 6 0 6.202367 -0.902295 0.431407 43 6 0 6.405316 0.351959 -0.158787 44 6 0 4.088586 0.964386 0.325422 45 1 0 7.372633 0.612985 -0.579122 46 1 0 5.546504 2.220875 -0.674316 47 6 0 2.570841 -0.646152 1.482385 48 6 0 0.050307 -1.305030 2.543848 49 6 0 2.343021 -1.885485 2.098684 50 6 0 1.496321 0.291274 1.404706 51 6 0 0.216923 -0.050202 1.939433 52 6 0 1.099919 -2.209505 2.623927 53 1 0 0.947912 -3.174587 3.099438 54 1 0 -0.906134 -1.589118 2.964752 55 6 0 1.705988 1.587048 0.794973 56 6 0 2.123720 4.117724 -0.353378 57 6 0 0.634133 2.528211 0.726150 58 6 0 2.988051 1.932260 0.269102 59 6 0 3.166489 3.203658 -0.296035 60 6 0 0.873775 3.784114 0.149130 61 1 0 4.129194 3.496527 -0.696125 62 1 0 0.082542 4.521034 0.089593 63 1 0 2.286468 5.097863 -0.793199 64 6 0 -0.687992 2.173691 1.252866 65 6 0 -3.231689 1.486162 2.263170 66 6 0 -0.893461 0.903868 1.850387 67 6 0 -1.779302 3.069014 1.179448 68 6 0 -3.028739 2.740416 1.672975 69 6 0 -2.180167 0.591617 2.345199 70 1 0 -1.651431 4.043205 0.723271 71 1 0 -3.845500 3.453124 1.599046 72 1 0 -2.366039 -0.373170 2.801415 73 1 0 -4.208063 1.212440 2.653410 74 1 0 3.140518 -2.613625 2.179034 75 1 0 4.831896 -2.195500 1.403829 76 1 0 7.010070 -1.627699 0.475242 --------------------------------------------------------------------- DBN(H) dimer r = 3.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.382396 -3.201821 -1.184505 2 6 0 1.889700 -0.731430 -2.323354 3 6 0 0.346248 -2.240507 -1.199444 4 6 0 2.630946 -2.939030 -1.718081 5 6 0 2.887783 -1.688324 -2.294656 6 6 0 0.606273 -0.974275 -1.783177 7 1 0 3.862890 -1.467591 -2.720051 8 1 0 2.113491 0.225078 -2.779978 9 6 0 -0.976054 -2.526440 -0.632973 10 6 0 -3.516159 -3.079925 0.441942 11 6 0 -1.256826 -3.761407 -0.029901 12 6 0 -2.006006 -1.538845 -0.690004 13 6 0 -3.295700 -1.826766 -0.148534 14 6 0 -2.509523 -4.033471 0.501987 15 1 0 -2.702826 -4.996288 0.966981 16 1 0 -4.481479 -3.324210 0.867532 17 6 0 -1.740667 -0.246736 -1.285665 18 6 0 -1.213877 2.275862 -2.406612 19 6 0 -2.767711 0.744354 -1.333819 20 6 0 -0.448065 0.044680 -1.818257 21 6 0 -0.214707 1.313343 -2.369358 22 6 0 -2.474039 1.994824 -1.897515 23 1 0 0.757449 1.565842 -2.774083 24 1 0 -3.230285 2.768661 -1.941278 25 1 0 -1.008852 3.252765 -2.835828 26 6 0 -4.100760 0.445505 -0.800152 27 6 0 -6.665752 -0.134870 0.223457 28 6 0 -4.360785 -0.820727 -0.216420 29 6 0 -5.149423 1.391778 -0.853292 30 6 0 -6.408915 1.115837 -0.353118 31 6 0 -5.656727 -1.078612 0.285557 32 1 0 -4.979645 2.364579 -1.298636 33 1 0 -7.191910 1.866865 -0.411349 34 1 0 -5.883999 -2.039306 0.731552 35 1 0 -7.650742 -0.367481 0.618684 36 1 0 -0.493745 -4.527029 0.034727 37 1 0 1.209136 -4.178806 -0.749790 38 1 0 3.404058 -3.701937 -1.690019 39 6 0 5.134125 -1.410164 0.806595 40 6 0 5.641429 1.060226 -0.332254 41 6 0 4.097976 -0.448851 0.791656 42 6 0 6.382675 -1.147374 0.273019 43 6 0 6.639512 0.103333 -0.303556 44 6 0 4.358002 0.817381 0.207923 45 1 0 7.614618 0.324066 -0.728951 46 1 0 5.865219 2.016735 -0.788878 47 6 0 2.775674 -0.734783 1.358127 48 6 0 0.235570 -1.288269 2.433042 49 6 0 2.494902 -1.969750 1.961199 50 6 0 1.745722 0.252812 1.301096 51 6 0 0.456028 -0.035109 1.842566 52 6 0 1.242206 -2.241815 2.493087 53 1 0 1.048902 -3.204631 2.958081 54 1 0 -0.729751 -1.532553 2.858632 55 6 0 2.011062 1.544921 0.705435 56 6 0 2.537852 4.067519 -0.415512 57 6 0 0.984018 2.536011 0.657281 58 6 0 3.303664 1.836337 0.172843 59 6 0 3.537022 3.104999 -0.378258 60 6 0 1.277689 3.786481 0.093585 61 1 0 4.509178 3.357499 -0.782983 62 1 0 0.521443 4.560318 0.049822 63 1 0 2.742877 5.044422 -0.844728 64 6 0 -0.349031 2.237162 1.190948 65 6 0 -2.914024 1.656787 2.214557 66 6 0 -0.609057 0.970930 1.774680 67 6 0 -1.397694 3.183435 1.137808 68 6 0 -2.657186 2.907493 1.637982 69 6 0 -1.904999 0.713044 2.276657 70 1 0 -1.227916 4.156235 0.692464 71 1 0 -3.440182 3.658522 1.579751 72 1 0 -2.132271 -0.247649 2.722652 73 1 0 -3.899014 1.424175 2.609784 74 1 0 3.257983 -2.735372 2.025827 75 1 0 4.960865 -2.387149 1.241310 76 1 0 7.155787 -1.910281 0.301081 --------------------------------------------------------------------- DBN(H) dimer r = 3.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021306 -3.279001 -1.141192 2 6 0 1.625100 -0.814596 -2.245413 3 6 0 0.024771 -2.276572 -1.138930 4 6 0 2.278125 -3.058953 -1.674692 5 6 0 2.583813 -1.811276 -2.233737 6 6 0 0.334254 -1.013408 -1.704914 7 1 0 3.565982 -1.623811 -2.658847 8 1 0 1.886189 0.138722 -2.688712 9 6 0 -1.306593 -2.517251 -0.572649 10 6 0 -3.864307 -2.983606 0.501840 11 6 0 -1.635495 -3.748627 0.013192 12 6 0 -2.295979 -1.488196 -0.612109 13 6 0 -3.594903 -1.731808 -0.070956 14 6 0 -2.896836 -3.977748 0.544883 15 1 0 -3.127697 -4.938721 0.996365 16 1 0 -4.837648 -3.194999 0.926771 17 6 0 -1.980172 -0.199218 -1.189660 18 6 0 -1.354756 2.316297 -2.275280 19 6 0 -2.966490 0.833082 -1.220202 20 6 0 -0.678179 0.047639 -1.721895 21 6 0 -0.395163 1.313827 -2.255133 22 6 0 -2.623975 2.078847 -1.766485 23 1 0 0.585391 1.532844 -2.659103 24 1 0 -3.348475 2.883109 -1.796637 25 1 0 -1.111526 3.290345 -2.690818 26 6 0 -4.309194 0.580414 -0.686878 27 6 0 -6.892989 0.088951 0.335995 28 6 0 -4.618677 -0.682750 -0.120894 29 6 0 -5.318935 1.568883 -0.722994 30 6 0 -6.587300 1.336628 -0.223050 31 6 0 -5.922729 -0.895522 0.381228 32 1 0 -5.111128 2.540489 -1.154611 33 1 0 -7.339484 2.119394 -0.267918 34 1 0 -6.187492 -1.852724 0.813849 35 1 0 -7.885586 -0.109539 0.730796 36 1 0 -0.903783 -4.545264 0.064305 37 1 0 0.809825 -4.254492 -0.720253 38 1 0 3.019880 -3.852744 -1.660133 39 6 0 5.302792 -1.585948 0.676080 40 6 0 5.906586 0.878457 -0.428141 41 6 0 4.306256 -0.583519 0.678342 42 6 0 6.559611 -1.365900 0.142580 43 6 0 6.865299 -0.118223 -0.416465 44 6 0 4.615739 0.679645 0.112358 45 1 0 7.847467 0.069242 -0.841575 46 1 0 6.167675 1.831775 -0.871440 47 6 0 2.974893 -0.824198 1.244624 48 6 0 0.417178 -1.290553 2.319112 49 6 0 2.645991 -2.055574 1.830464 50 6 0 1.985506 0.204857 1.205163 51 6 0 0.686582 -0.038755 1.746316 52 6 0 1.384650 -2.284695 2.362155 53 1 0 1.153788 -3.245668 2.813637 54 1 0 -0.556163 -1.501946 2.744043 55 6 0 2.301314 1.493835 0.627612 56 6 0 2.926729 4.009350 -0.458008 57 6 0 1.314996 2.526135 0.597070 58 6 0 3.603307 1.740692 0.095378 59 6 0 3.886323 3.006880 -0.437861 60 6 0 1.657510 3.771900 0.050787 61 1 0 4.866876 3.225897 -0.841831 62 1 0 0.933011 4.576162 0.020635 63 1 0 3.169959 4.983398 -0.873546 64 6 0 -0.027708 2.273467 1.130394 65 6 0 -2.611503 1.782004 2.153267 66 6 0 -0.337191 1.010303 1.696378 67 6 0 -1.037449 3.261936 1.094278 68 6 0 -2.305815 3.029681 1.594222 69 6 0 -1.641243 0.797531 2.198500 70 1 0 -0.829642 4.233542 0.662661 71 1 0 -3.057999 3.812447 1.549354 72 1 0 -1.906007 -0.159671 2.631121 73 1 0 -3.604101 1.583514 2.548068 74 1 0 3.377703 -2.852211 1.881577 75 1 0 5.091311 -2.561439 1.097020 76 1 0 7.301365 -2.159691 0.157139 --------------------------------------------------------------------- DBN(H) dimer r = 4.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681599 -3.329780 -1.096230 2 6 0 1.370604 -0.871039 -2.162546 3 6 0 -0.280238 -2.294139 -1.079846 4 6 0 1.945987 -3.144665 -1.625091 5 6 0 2.294816 -1.899857 -2.164945 6 6 0 0.072921 -1.033878 -1.626401 7 1 0 3.283439 -1.739579 -2.586195 8 1 0 1.664664 0.079393 -2.591153 9 6 0 -1.619879 -2.497824 -0.518593 10 6 0 -4.193611 -2.892904 0.546175 11 6 0 -1.991394 -3.725955 0.048276 12 6 0 -2.573602 -1.435191 -0.543518 13 6 0 -3.880884 -1.642534 -0.007403 14 6 0 -3.260607 -3.919955 0.575186 15 1 0 -3.524730 -4.879190 1.011890 16 1 0 -5.174226 -3.077391 0.966894 17 6 0 -2.213226 -0.149175 -1.101243 18 6 0 -1.500901 2.359624 -2.148167 19 6 0 -3.163786 0.916461 -1.117199 20 6 0 -0.902780 0.061171 -1.628389 21 6 0 -0.576020 1.324862 -2.142183 22 6 0 -2.778237 2.157913 -1.644284 23 1 0 0.412032 1.516407 -2.541820 24 1 0 -3.474893 2.986747 -1.663026 25 1 0 -1.224026 3.330962 -2.548722 26 6 0 -4.515119 0.701678 -0.589092 27 6 0 -7.115692 0.283172 0.423662 28 6 0 -4.868277 -0.558583 -0.042537 29 6 0 -5.490571 1.724395 -0.611305 30 6 0 -6.766864 1.527980 -0.116192 31 6 0 -6.179576 -0.734346 0.455012 32 1 0 -5.249158 2.694742 -1.028009 33 1 0 -7.491897 2.336497 -0.150001 34 1 0 -6.477424 -1.688374 0.872879 35 1 0 -8.115068 0.112688 0.814430 36 1 0 -1.287302 -4.547730 0.088100 37 1 0 0.436398 -4.303723 -0.690265 38 1 0 2.660268 -3.963389 -1.621764 39 6 0 5.473928 -1.740193 0.564123 40 6 0 6.162933 0.718548 -0.502194 41 6 0 4.512090 -0.704552 0.580507 42 6 0 6.738315 -1.555078 0.035262 43 6 0 7.087144 -0.310270 -0.504592 44 6 0 4.865249 0.555708 0.033952 45 1 0 8.075768 -0.149992 -0.925842 46 1 0 6.456992 1.668980 -0.930800 47 6 0 3.172449 -0.908237 1.141759 48 6 0 0.598717 -1.303317 2.206528 49 6 0 2.800934 -2.136368 1.708629 50 6 0 2.218726 0.154396 1.116834 51 6 0 0.911444 -0.052947 1.652950 52 6 0 1.531721 -2.330369 2.235539 53 1 0 1.267598 -3.289603 2.672243 54 1 0 -0.381898 -1.487804 2.627246 55 6 0 2.579102 1.440412 0.559110 56 6 0 3.291428 3.949210 -0.487814 57 6 0 1.628543 2.506047 0.543154 58 6 0 3.889548 1.650758 0.031964 59 6 0 4.216309 2.914449 -0.481830 60 6 0 2.014092 3.747500 0.016069 61 1 0 5.204360 3.105994 -0.881468 62 1 0 1.317436 4.576334 -0.002674 63 1 0 3.568302 4.920549 -0.888369 64 6 0 0.277210 2.291264 1.071261 65 6 0 -2.323364 1.872758 2.084015 66 6 0 -0.075949 1.031004 1.617816 67 6 0 -0.698243 3.313982 1.049048 68 6 0 -1.974535 3.117567 1.544161 69 6 0 -1.387248 0.855241 2.115365 70 1 0 -0.456829 4.284329 0.632344 71 1 0 -2.699569 3.926084 1.510352 72 1 0 -1.685096 -0.098787 2.533232 73 1 0 -3.322740 1.702275 2.474783 74 1 0 3.505027 -2.958143 1.748452 75 1 0 5.228726 -2.714136 0.970088 76 1 0 7.452597 -2.373802 0.038589 --------------------------------------------------------------------- DBN(H) dimer r = 4.5 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360837 -3.361798 -1.050403 2 6 0 1.124105 -0.908445 -2.077849 3 6 0 -0.571222 -2.299515 -1.022613 4 6 0 1.632261 -3.205119 -1.571528 5 6 0 2.018687 -1.963038 -2.091702 6 6 0 -0.179999 -1.042016 -1.549244 7 1 0 3.013288 -1.824890 -2.506674 8 1 0 1.446930 0.039354 -2.491319 9 6 0 -1.918537 -2.473081 -0.469668 10 6 0 -4.507060 -2.810098 0.579086 11 6 0 -2.327283 -3.698240 0.077674 12 6 0 -2.841539 -1.383451 -0.482756 13 6 0 -4.156503 -1.561230 0.045128 14 6 0 -3.603774 -3.863634 0.596699 15 1 0 -3.896962 -4.821200 1.018254 16 1 0 -5.494342 -2.972663 0.993203 17 6 0 -2.442321 -0.100253 -1.020149 18 6 0 -1.654404 2.402186 -2.027380 19 6 0 -3.362114 0.992158 -1.024212 20 6 0 -1.124148 0.080307 -1.539008 21 6 0 -0.759357 1.341511 -2.032936 22 6 0 -2.939134 2.229652 -1.531524 23 1 0 0.235467 1.510612 -2.425842 24 1 0 -3.611851 3.078187 -1.540848 25 1 0 -1.348283 3.370962 -2.412563 26 6 0 -4.721288 0.808315 -0.504617 27 6 0 -7.337082 0.449405 0.491679 28 6 0 -5.112511 -0.449185 0.022014 29 6 0 -5.667157 1.858629 -0.515663 30 6 0 -6.950655 1.691487 -0.028495 31 6 0 -6.430424 -0.594724 0.511783 32 1 0 -5.396441 2.827660 -0.917147 33 1 0 -7.652251 2.520743 -0.053293 34 1 0 -6.757092 -1.545852 0.914448 35 1 0 -8.342588 0.301806 0.875981 36 1 0 -1.647024 -4.540238 0.108209 37 1 0 0.086279 -4.334158 -0.659725 38 1 0 2.322950 -4.043827 -1.577400 39 6 0 5.650276 -1.873259 0.468190 40 6 0 6.413543 0.580094 -0.559256 41 6 0 4.718216 -0.810976 0.495980 42 6 0 6.921700 -1.716580 -0.052935 43 6 0 7.308126 -0.474499 -0.573109 44 6 0 5.109439 0.446523 -0.030652 45 1 0 8.302726 -0.336351 -0.988081 46 1 0 6.736369 1.527893 -0.972727 47 6 0 3.370902 -0.984542 1.048924 48 6 0 0.782379 -1.321559 2.097678 49 6 0 2.962156 -2.209701 1.596267 50 6 0 2.447899 0.105088 1.035837 51 6 0 1.132935 -0.072691 1.563721 52 6 0 1.685664 -2.375095 2.115292 53 1 0 1.392477 -3.332661 2.536847 54 1 0 -0.204903 -1.484124 2.511796 55 6 0 2.847118 1.388286 0.498443 56 6 0 3.635035 3.890725 -0.508787 57 6 0 1.927325 2.480697 0.494381 58 6 0 4.165291 1.568846 -0.020416 59 6 0 4.530082 2.830049 -0.514343 60 6 0 2.350305 3.718191 -0.012932 61 1 0 5.524906 2.999151 -0.907249 62 1 0 1.677588 4.566726 -0.022256 63 1 0 3.941156 4.859500 -0.893970 64 6 0 0.568151 2.296853 1.013975 65 6 0 -2.047643 1.937944 2.010272 66 6 0 0.176928 1.039354 1.540607 67 6 0 -0.377718 3.347168 1.002929 68 6 0 -1.661217 3.180025 1.490098 69 6 0 -1.140986 0.893815 2.030376 70 1 0 -0.107002 4.316199 0.601446 71 1 0 -2.362812 4.009282 1.465299 72 1 0 -1.467654 -0.057313 2.433040 73 1 0 -3.053149 1.790345 2.394574 74 1 0 3.642415 -3.051699 1.626802 75 1 0 5.375718 -2.845619 0.858868 76 1 0 7.612389 -2.555288 -0.058807 --------------------------------------------------------------------- DBN(H) dimer r = 5.0 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055935 -3.380748 -1.004565 2 6 0 0.883575 -0.932412 -1.993417 3 6 0 -0.850853 -2.297084 -0.967667 4 6 0 1.333974 -3.247230 -1.515863 5 6 0 1.752991 -2.007689 -2.016498 6 6 0 -0.426635 -1.042157 -1.474516 7 1 0 2.753182 -1.887565 -2.423567 8 1 0 1.231366 0.013009 -2.391809 9 6 0 -2.205361 -2.446114 -0.425240 10 6 0 -4.807703 -2.735804 0.603260 11 6 0 -2.646461 -3.668580 0.102662 12 6 0 -3.102188 -1.334770 -0.428782 13 6 0 -4.424298 -1.488437 0.088723 14 6 0 -3.929760 -3.810660 0.611709 15 1 0 -4.248203 -4.766662 1.018227 16 1 0 -5.801151 -2.880498 1.009180 17 6 0 -2.669301 -0.054196 -0.945990 18 6 0 -1.815983 2.442344 -1.913803 19 6 0 -3.562911 1.059728 -0.940450 20 6 0 -1.343974 0.102051 -1.454412 21 6 0 -0.946299 1.360863 -1.928669 22 6 0 -3.107541 2.293639 -1.428070 23 1 0 0.054710 1.511622 -2.313245 24 1 0 -3.759893 3.157977 -1.429686 25 1 0 -1.484573 3.408745 -2.283720 26 6 0 -4.929308 0.901163 -0.431583 27 6 0 -7.559101 0.590955 0.544000 28 6 0 -5.353526 -0.353764 0.075267 29 6 0 -5.849939 1.973723 -0.433764 30 6 0 -7.140084 1.830496 0.043365 31 6 0 -6.677579 -0.474613 0.555089 32 1 0 -5.553816 2.941443 -0.820188 33 1 0 -7.821665 2.676461 0.025838 34 1 0 -7.029222 -1.423124 0.942607 35 1 0 -8.570225 0.462062 0.920206 36 1 0 -1.986547 -4.526853 0.125621 37 1 0 -0.244041 -4.351558 -0.629014 38 1 0 2.004623 -4.101964 -1.529198 39 6 0 5.833016 -1.987296 0.385993 40 6 0 6.660656 0.461039 -0.602860 41 6 0 4.926229 -0.903633 0.422891 42 6 0 7.111056 -1.853778 -0.125305 43 6 0 7.530073 -0.614238 -0.625941 44 6 0 5.350447 0.351294 -0.083959 45 1 0 8.530264 -0.494113 -1.033009 46 1 0 7.008447 1.406461 -1.001252 47 6 0 3.571720 -1.052662 0.965318 48 6 0 0.969378 -1.342352 1.993818 49 6 0 3.130620 -2.275128 1.493219 50 6 0 2.674893 0.058682 0.961776 51 6 0 1.352784 -0.094986 1.479280 52 6 0 1.847321 -2.417209 2.002266 53 1 0 1.528878 -3.373210 2.408784 54 1 0 -0.024069 -1.487046 2.399738 55 6 0 3.107781 1.339255 0.444568 56 6 0 3.961099 3.835796 -0.523246 57 6 0 2.214171 2.453180 0.450107 58 6 0 4.433107 1.495503 -0.063855 59 6 0 4.830783 2.754315 -0.538112 60 6 0 2.669541 3.687091 -0.037513 61 1 0 5.831791 2.905074 -0.922688 62 1 0 2.017188 4.551428 -0.039128 63 1 0 4.292508 4.802197 -0.893163 64 6 0 0.847774 2.294615 0.958975 65 6 0 -1.782019 1.984407 1.934557 66 6 0 0.423556 1.039688 1.465824 67 6 0 -0.072858 3.367174 0.956794 68 6 0 -1.363002 3.223948 1.433922 69 6 0 -0.900498 0.918839 1.945646 70 1 0 0.223266 4.334895 0.570369 71 1 0 -2.044584 4.069912 1.416395 72 1 0 -1.252141 -0.029672 2.333165 73 1 0 -2.793143 1.855514 2.310763 74 1 0 3.790534 -3.133401 1.516178 75 1 0 5.533040 -2.958106 0.761544 76 1 0 7.781704 -2.708512 -0.138641 --------------------------------------------------------------------- DBN(H) dimer θ = 15 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.518313 1.794581 -1.844628 2 6 0 -3.879331 -0.947860 -1.768157 3 6 0 -2.374990 0.964995 -1.794122 4 6 0 -4.799410 1.273690 -1.854591 5 6 0 -4.982187 -0.114751 -1.815876 6 6 0 -2.560034 -0.440680 -1.754926 7 1 0 -5.982309 -0.539227 -1.825446 8 1 0 -4.049102 -2.017492 -1.744442 9 6 0 -1.019120 1.524163 -1.785232 10 6 0 1.581546 2.596747 -1.781416 11 6 0 -0.804439 2.910279 -1.801601 12 6 0 0.112287 0.653140 -1.760059 13 6 0 1.430560 1.202262 -1.764508 14 6 0 0.478703 3.439149 -1.797819 15 1 0 0.620342 4.516386 -1.807750 16 1 0 2.568530 3.042275 -1.777737 17 6 0 -0.076540 -0.781262 -1.720063 18 6 0 -0.443332 -3.564996 -1.602516 19 6 0 1.054821 -1.652001 -1.684920 20 6 0 -1.394859 -1.330100 -1.705644 21 6 0 -1.546054 -2.723324 -1.644514 22 6 0 0.839931 -3.036856 -1.624329 23 1 0 -2.533149 -3.168184 -1.624761 24 1 0 1.678129 -3.721569 -1.589134 25 1 0 -0.585160 -4.641089 -1.552404 26 6 0 2.410864 -1.093883 -1.712873 27 6 0 5.018440 -0.016429 -1.771534 28 6 0 2.595909 0.311792 -1.752069 29 6 0 3.554389 -1.924691 -1.705269 30 6 0 4.835664 -1.404870 -1.732818 31 6 0 3.915408 0.817749 -1.781740 32 1 0 3.441658 -3.001818 -1.681071 33 1 0 5.692198 -2.073321 -1.726682 34 1 0 4.085234 1.887041 -1.817392 35 1 0 6.018722 0.407081 -1.795845 36 1 0 -1.642747 3.595660 -1.813364 37 1 0 -3.405526 2.871368 -1.880763 38 1 0 -5.655785 1.941175 -1.894609 39 6 0 -3.915329 0.945037 1.685102 40 6 0 -3.554032 -1.797152 1.768959 41 6 0 -2.595929 0.439561 1.725490 42 6 0 -5.018145 0.110517 1.688499 43 6 0 -4.835228 -1.277795 1.730954 44 6 0 -2.410742 -0.965985 1.768472 45 1 0 -5.691575 -1.946515 1.731838 46 1 0 -3.441148 -2.874199 1.795841 47 6 0 -1.430799 1.330388 1.720229 48 6 0 0.803879 3.039068 1.696903 49 6 0 -1.582092 2.724793 1.699807 50 6 0 -0.112424 0.781705 1.735461 51 6 0 1.018866 1.653052 1.717247 52 6 0 -0.479421 3.567525 1.690198 53 1 0 -0.621320 4.644698 1.677366 54 1 0 1.642037 3.724701 1.690227 55 6 0 0.076548 -0.652565 1.779321 56 6 0 0.443324 -3.435975 1.904367 57 6 0 1.394895 -1.200948 1.804523 58 6 0 -1.054771 -1.523612 1.807505 59 6 0 -0.839906 -2.908291 1.872069 60 6 0 1.546066 -2.594017 1.869164 61 1 0 -1.678128 -3.593216 1.902176 62 1 0 2.533124 -3.038520 1.897049 63 1 0 0.585111 -4.511934 1.957379 64 6 0 2.560127 -0.311233 1.762420 65 6 0 4.799647 1.403693 1.676546 66 6 0 2.374939 1.094312 1.719438 67 6 0 3.879644 -0.818005 1.759909 68 6 0 4.982564 0.015381 1.719001 69 6 0 3.518348 1.924183 1.676052 70 1 0 4.049568 -1.887540 1.786722 71 1 0 5.982863 -0.408785 1.717625 72 1 0 3.405496 3.000869 1.637233 73 1 0 5.656088 2.071389 1.641781 74 1 0 -2.569215 3.170005 1.695354 75 1 0 -4.085219 2.014210 1.646352 76 1 0 -6.018350 0.533659 1.655994 --------------------------------------------------------------------- DBN(H) dimer θ = 30 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.244786 2.257990 1.836989 2 6 0 3.960758 -0.414575 1.792900 3 6 0 2.219689 1.285840 1.791718 4 6 0 4.582807 1.908823 1.857519 5 6 0 4.945288 0.555760 1.835197 6 6 0 2.586669 -0.084019 1.769119 7 1 0 5.992165 0.265517 1.853218 8 1 0 4.268692 -1.453109 1.781919 9 6 0 0.802539 1.663211 1.771556 10 6 0 -1.915744 2.387236 1.746119 11 6 0 0.408842 3.009567 1.771444 12 6 0 -0.205470 0.651806 1.752129 13 6 0 -1.584102 1.024266 1.745555 14 6 0 -0.932278 3.366444 1.756997 15 1 0 -1.213242 4.416040 1.754211 16 1 0 -2.952370 2.700126 1.733798 17 6 0 0.169011 -0.746048 1.729068 18 6 0 0.896301 -3.459239 1.644394 19 6 0 -0.838937 -1.757272 1.699668 20 6 0 1.547704 -1.118327 1.725669 21 6 0 1.879613 -2.480495 1.680874 22 6 0 -0.444973 -3.102827 1.655549 23 1 0 2.916380 -2.792961 1.669757 24 1 0 -1.186526 -3.891379 1.625058 25 1 0 1.177509 -4.508108 1.606990 26 6 0 -2.256310 -1.380568 1.716358 27 6 0 -4.982396 -0.651945 1.753312 28 6 0 -2.623291 -0.010709 1.738957 29 6 0 -3.281667 -2.353496 1.713999 30 6 0 -4.619914 -2.005009 1.730991 31 6 0 -3.997639 0.319069 1.758088 32 1 0 -3.029305 -3.406908 1.702412 33 1 0 -5.381916 -2.779520 1.729305 34 1 0 -4.305644 1.357387 1.781009 35 1 0 -6.029477 -0.362316 1.769181 36 1 0 1.150537 3.798545 1.778497 37 1 0 2.992352 3.311185 1.860516 38 1 0 5.344604 2.682720 1.893094 39 6 0 3.997529 0.412423 -1.706516 40 6 0 3.281233 -2.259767 -1.765551 41 6 0 2.623297 0.083116 -1.738054 42 6 0 4.982034 -0.558859 -1.706498 43 6 0 4.619388 -1.911733 -1.736385 44 6 0 2.256150 -1.286551 -1.768313 45 1 0 5.381172 -2.686457 -1.734440 46 1 0 3.028694 -3.313059 -1.782783 47 6 0 1.584365 1.118368 -1.736480 48 6 0 -0.408196 3.104155 -1.720227 49 6 0 1.916353 2.481230 -1.728569 50 6 0 0.205626 0.746293 -1.742494 51 6 0 -0.802239 1.757922 -1.727916 52 6 0 0.933092 3.460685 -1.722447 53 1 0 1.214349 4.510202 -1.719365 54 1 0 -1.149714 3.893322 -1.716590 55 6 0 -0.169025 -0.651365 -1.773371 56 6 0 -0.896317 -3.364040 -1.873219 57 6 0 -1.547742 -1.023225 -1.789357 58 6 0 0.838862 -1.662779 -1.797921 59 6 0 0.444916 -3.008061 -1.849839 60 6 0 -1.879634 -2.385136 -1.841497 61 1 0 1.186484 -3.796724 -1.876913 62 1 0 -2.916359 -2.697258 -1.862190 63 1 0 -1.177487 -4.412693 -1.916490 64 6 0 -2.586754 0.011235 -1.750934 65 6 0 -4.583020 2.004353 -1.672173 66 6 0 -2.219607 1.380901 -1.720675 67 6 0 -3.961080 -0.318996 -1.739561 68 6 0 -4.945666 0.651479 -1.702061 69 6 0 -3.244783 2.353194 -1.680527 70 1 0 -4.269189 -1.357396 -1.756594 71 1 0 -5.992732 0.361485 -1.693624 72 1 0 -2.992271 3.406229 -1.651355 73 1 0 -5.344878 2.778349 -1.640230 74 1 0 2.953129 2.793856 -1.731313 75 1 0 4.305613 1.450566 -1.677544 76 1 0 6.029027 -0.269593 -1.681046 --------------------------------------------------------------------- DBN(H) dimer θ = 45 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915199 2.679546 1.823005 2 6 0 3.973846 0.122948 1.807582 3 6 0 2.025860 1.581565 1.784713 4 6 0 4.287242 2.508159 1.850618 5 6 0 4.823213 1.213807 1.842810 6 6 0 2.568484 0.271147 1.776807 7 1 0 5.898925 1.062825 1.866543 8 1 0 4.414661 -0.866586 1.807820 9 6 0 0.571684 1.770593 1.756973 10 6 0 -2.217695 2.133476 1.716997 11 6 0 0.005729 3.054008 1.742332 12 6 0 -0.295693 0.636173 1.744961 13 6 0 -1.711095 0.825488 1.730962 14 6 0 -1.370416 3.232692 1.720716 15 1 0 -1.785882 4.236581 1.706673 16 1 0 -3.286221 2.308302 1.698764 17 6 0 0.258020 -0.701026 1.736894 18 6 0 1.333349 -3.296813 1.681325 19 6 0 -0.609282 -1.835355 1.714909 20 6 0 1.673497 -0.890249 1.740921 21 6 0 2.180433 -2.197831 1.710649 22 6 0 -0.042991 -3.118363 1.685314 23 1 0 3.249138 -2.372443 1.705441 24 1 0 -0.675218 -3.997187 1.660725 25 1 0 1.749120 -4.300333 1.655172 26 6 0 -2.063738 -1.646665 1.724025 27 6 0 -4.861701 -1.279645 1.746370 28 6 0 -2.606362 -0.336246 1.731930 29 6 0 -2.953403 -2.745040 1.728649 30 6 0 -4.325731 -2.573997 1.738562 31 6 0 -4.012049 -0.188442 1.744072 32 1 0 -2.565741 -3.756580 1.728281 33 1 0 -4.980178 -3.441291 1.742581 34 1 0 -4.452956 0.800983 1.755776 35 1 0 -5.937671 -1.128975 1.756530 36 1 0 0.638134 3.933046 1.743480 37 1 0 2.527446 3.690977 1.835314 38 1 0 4.941431 3.375142 1.880493 39 6 0 4.011885 -0.124540 -1.718103 40 6 0 2.952824 -2.680726 -1.756368 41 6 0 2.606341 -0.271881 -1.744291 42 6 0 4.861218 -1.215984 -1.713235 43 6 0 4.325037 -2.510127 -1.732608 44 6 0 2.063504 -1.582088 -1.763905 45 1 0 4.979210 -3.377618 -1.726744 46 1 0 2.564942 -3.692142 -1.765478 47 6 0 1.711400 0.890099 -1.747908 48 6 0 -0.004925 3.119024 -1.741614 49 6 0 2.218421 2.197996 -1.750517 50 6 0 0.295884 0.701121 -1.748257 51 6 0 -0.571298 1.835714 -1.738767 52 6 0 1.371406 3.297422 -1.749305 53 1 0 1.787225 4.301250 -1.754380 54 1 0 -0.637103 3.998227 -1.742043 55 6 0 -0.258046 -0.635863 -1.768271 56 6 0 -1.333419 -3.231031 -1.847034 57 6 0 -1.673543 -0.824699 -1.778593 58 6 0 0.609155 -1.770315 -1.787734 59 6 0 0.042864 -3.052997 -1.829123 60 6 0 -2.180481 -2.131969 -1.820219 61 1 0 0.675086 -3.931866 -1.852133 62 1 0 -3.249130 -2.306247 -1.836419 63 1 0 -1.749162 -4.234289 -1.882154 64 6 0 -2.568553 0.336757 -1.745355 65 6 0 -4.287400 2.573862 -1.676599 66 6 0 -2.025717 1.646965 -1.725742 67 6 0 -3.974179 0.188808 -1.728628 68 6 0 -4.823581 1.279719 -1.695972 69 6 0 -2.915117 2.744994 -1.690363 70 1 0 -4.415212 -0.800589 -1.737526 71 1 0 -5.899506 1.128927 -1.683180 72 1 0 -2.527257 3.756240 -1.669312 73 1 0 -4.941637 3.440872 -1.648570 74 1 0 3.287113 2.372607 -1.757757 75 1 0 4.452897 0.864688 -1.697264 76 1 0 5.937079 -1.065673 -1.692135 --------------------------------------------------------------------- DBN(H) dimer θ = 60 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535194 3.049856 1.809118 2 6 0 3.918353 0.653191 1.814869 3 6 0 1.796811 1.844983 1.777128 4 6 0 3.917780 3.059147 1.840851 5 6 0 4.618044 1.845766 1.843763 6 6 0 2.505767 0.616540 1.780076 7 1 0 5.704184 1.836597 1.870850 8 1 0 4.484486 -0.270344 1.823366 9 6 0 0.330493 1.842465 1.744967 10 6 0 -2.482255 1.838017 1.696505 11 6 0 -0.398005 3.040931 1.719625 12 6 0 -0.381443 0.604517 1.739574 13 6 0 -1.809397 0.607439 1.721230 14 6 0 -1.785628 3.038382 1.693826 15 1 0 -2.328460 3.979359 1.671470 16 1 0 -3.564397 1.871803 1.674757 17 6 0 0.342002 -0.649031 1.742582 18 6 0 1.746934 -3.082657 1.708513 19 6 0 -0.369841 -1.886949 1.727215 20 6 0 1.770049 -0.651923 1.750952 21 6 0 2.443321 -1.882369 1.731438 22 6 0 0.359070 -3.085283 1.708319 23 1 0 3.525682 -1.916084 1.729746 24 1 0 -0.153031 -4.039234 1.688940 25 1 0 2.290141 -4.023512 1.690673 26 6 0 -1.836504 -1.889578 1.731910 27 6 0 -4.658491 -1.890602 1.745719 28 6 0 -2.545461 -0.661135 1.728962 29 6 0 -2.575289 -3.094579 1.742838 30 6 0 -3.958227 -3.103983 1.748631 31 6 0 -3.958448 -0.697915 1.737087 32 1 0 -2.058982 -4.046871 1.750783 33 1 0 -4.493949 -4.049200 1.757728 34 1 0 -4.524693 0.225585 1.740531 35 1 0 -5.744947 -1.881535 1.752526 36 1 0 0.114316 3.994953 1.715563 37 1 0 2.018775 4.002112 1.813114 38 1 0 4.453185 4.004262 1.865649 39 6 0 3.958169 -0.654544 -1.722548 40 6 0 2.574423 -3.050741 -1.748053 41 6 0 2.545372 -0.617248 -1.746318 42 6 0 4.657767 -1.847492 -1.713862 43 6 0 3.957206 -3.060636 -1.726774 44 6 0 1.836115 -1.845451 -1.759391 45 1 0 4.492551 -4.006068 -1.717849 46 1 0 2.057817 -4.002895 -1.752154 47 6 0 1.809765 0.651591 -1.754013 48 6 0 0.399099 3.085505 -1.755540 49 6 0 2.483171 1.882084 -1.763107 50 6 0 0.381694 0.649017 -1.751744 51 6 0 -0.329942 1.887137 -1.746245 52 6 0 1.786924 3.082670 -1.765753 53 1 0 2.330212 4.023594 -1.775837 54 1 0 -0.112901 4.039700 -1.759111 55 6 0 -0.342058 -0.604286 -1.765085 56 6 0 -1.747137 -3.037175 -1.830893 57 6 0 -1.770109 -0.606764 -1.772790 58 6 0 0.369598 -1.842310 -1.780558 59 6 0 -0.359360 -3.040255 -1.815500 60 6 0 -2.443432 -1.836834 -1.807934 61 1 0 0.152684 -3.994227 -1.835371 62 1 0 -3.525715 -1.870183 -1.822016 63 1 0 -2.290349 -3.977715 -1.861004 64 6 0 -2.505786 0.661723 -1.743628 65 6 0 -3.917771 3.104342 -1.682728 66 6 0 -1.796528 1.889926 -1.730555 67 6 0 -3.918664 0.698608 -1.724480 68 6 0 -4.618333 1.891198 -1.695641 69 6 0 -2.534918 3.094806 -1.698975 70 1 0 -4.485092 -0.224777 -1.728400 71 1 0 -5.704710 1.882208 -1.680827 72 1 0 -2.018334 4.046846 -1.682933 73 1 0 -4.453181 4.049451 -1.657759 74 1 0 3.565498 1.915657 -1.772465 75 1 0 4.524575 0.268727 -1.706687 76 1 0 5.744081 -1.838826 -1.694780 --------------------------------------------------------------------- DBN(H) dimer θ = 75 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111411 -3.363838 1.796755 2 6 0 -3.795265 -1.168083 1.818086 3 6 0 -1.536528 -2.072812 1.770097 4 6 0 -3.480899 -3.553520 1.830849 5 6 0 -4.333399 -2.441855 1.841648 6 6 0 -2.399610 -0.947348 1.781031 7 1 0 -5.411390 -2.574550 1.870680 8 1 0 -4.476971 -0.326322 1.832645 9 6 0 -0.083141 -1.878923 1.735392 10 6 0 2.704883 -1.507448 1.682049 11 6 0 0.795351 -2.972002 1.702196 12 6 0 0.461273 -0.558692 1.735558 13 6 0 1.877366 -0.375273 1.714708 14 6 0 2.170727 -2.788379 1.673990 15 1 0 2.831570 -3.650399 1.645518 16 1 0 3.782134 -1.399708 1.658227 17 6 0 -0.419448 0.589773 1.746715 18 6 0 -2.129807 2.819542 1.728468 19 6 0 0.124853 1.910014 1.736908 20 6 0 -1.835654 0.406364 1.757592 21 6 0 -2.663672 1.538584 1.746014 22 6 0 -0.754140 3.003138 1.725867 23 1 0 -3.741189 1.430868 1.746395 24 1 0 -0.370855 4.015814 1.710836 25 1 0 -2.791105 3.681602 1.716745 26 6 0 1.578658 2.103865 1.739058 27 6 0 4.376440 2.472826 1.747950 28 6 0 2.441740 0.978401 1.728125 29 6 0 2.154027 3.394848 1.755318 30 6 0 3.523940 3.584491 1.758749 31 6 0 3.837882 1.199092 1.733987 32 1 0 1.517971 4.271621 1.769395 33 1 0 3.931853 4.591439 1.772104 34 1 0 4.519723 0.357319 1.731369 35 1 0 5.454816 2.605486 1.752812 36 1 0 0.411800 -3.984654 1.693786 37 1 0 -1.475219 -4.240623 1.794619 38 1 0 -3.888427 -4.560503 1.851388 39 6 0 -3.837260 1.169841 -1.723281 40 6 0 -2.152372 3.364825 -1.742318 41 6 0 -2.441416 0.948388 -1.746323 42 6 0 -4.375058 2.443925 -1.712177 43 6 0 -3.522034 3.555199 -1.721815 44 6 0 -1.577805 2.073456 -1.756081 45 1 0 -3.929316 4.562433 -1.710962 46 1 0 -1.515824 4.241353 -1.743868 47 6 0 -1.877831 -0.405642 -1.756595 48 6 0 -0.797149 -3.002949 -1.763065 49 6 0 -2.706179 -1.537613 -1.768989 50 6 0 -0.461661 -0.589622 -1.753495 51 6 0 0.082160 -1.910095 -1.750513 52 6 0 -2.172706 -2.818844 -1.774073 53 1 0 -2.834228 -3.680721 -1.786697 54 1 0 -0.414163 -4.015834 -1.768597 55 6 0 0.419600 0.558439 -1.763452 56 6 0 2.130467 2.787105 -1.822692 57 6 0 1.835749 0.374389 -1.770326 58 6 0 -0.124243 1.878842 -1.776408 59 6 0 0.754968 2.971388 -1.808095 60 6 0 2.663997 1.506052 -1.802171 61 1 0 0.371929 3.984110 -1.826004 62 1 0 3.741376 1.397785 -1.815549 63 1 0 2.791899 3.648703 -1.850265 64 6 0 2.399416 -0.979384 -1.743740 65 6 0 3.480214 -3.585636 -1.687803 66 6 0 1.535804 -2.104453 -1.733983 67 6 0 3.795355 -1.200539 -1.723864 68 6 0 4.333237 -2.474362 -1.697441 69 6 0 2.110467 -3.395523 -1.704827 70 1 0 4.477541 -0.359042 -1.725272 71 1 0 5.411469 -2.607380 -1.681979 72 1 0 1.473946 -4.271968 -1.691335 73 1 0 3.887571 -4.592634 -1.664761 74 1 0 -3.783610 -1.429509 -1.779052 75 1 0 -4.519418 0.328427 -1.709932 76 1 0 -5.453214 2.577178 -1.693744 --------------------------------------------------------------------- DBN(H) dimer θ = 90 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.075569 -2.520812 1.785566 2 6 0 -3.969306 0.097828 1.819051 3 6 0 -2.118214 -1.481130 1.763570 4 6 0 -4.433845 -2.262998 1.821016 5 6 0 -4.886325 -0.937235 1.837969 6 6 0 -2.576311 -0.138911 1.780733 7 1 0 -5.950182 -0.718566 1.868140 8 1 0 -4.346216 1.113242 1.838327 9 6 0 -0.679095 -1.761770 1.727393 10 6 0 2.081413 -2.300617 1.671227 11 6 0 -0.196048 -3.078126 1.688083 12 6 0 0.258727 -0.684801 1.732395 13 6 0 1.659164 -0.963505 1.710087 14 6 0 1.165871 -3.343590 1.658486 15 1 0 1.516535 -4.371467 1.625243 16 1 0 3.136593 -2.542720 1.646159 17 6 0 -0.208732 0.684848 1.749909 18 6 0 -1.116717 3.344370 1.744006 19 6 0 0.728985 1.761909 1.744938 20 6 0 -1.609274 0.963644 1.762244 21 6 0 -2.031990 2.301162 1.756869 22 6 0 0.245472 3.078671 1.740013 23 1 0 -3.087416 2.543480 1.758496 24 1 0 0.932316 3.915788 1.728745 25 1 0 -1.467805 4.372617 1.737055 26 6 0 2.168492 1.480930 1.745616 27 6 0 4.937451 0.936296 1.751657 28 6 0 2.626589 0.138711 1.728452 29 6 0 3.126300 2.520217 1.766535 30 6 0 4.484971 2.262058 1.768610 31 6 0 4.020037 -0.098423 1.733050 32 1 0 2.803836 3.554218 1.785408 33 1 0 5.193324 3.085746 1.785664 34 1 0 4.397072 -1.113946 1.725715 35 1 0 6.001665 0.717316 1.755379 36 1 0 -0.883139 -3.915027 1.675910 37 1 0 -2.752980 -3.554922 1.778634 38 1 0 -5.141841 -3.086997 1.837854 39 6 0 -2.545710 3.100908 -1.722383 40 6 0 0.072958 3.995033 -1.739211 41 6 0 -1.506254 2.143336 -1.745555 42 6 0 -2.287693 4.459552 -1.710086 43 6 0 -0.961917 4.912229 -1.718606 44 6 0 -0.164021 2.601632 -1.754181 45 1 0 -0.743057 5.976409 -1.706809 46 1 0 1.088466 4.372180 -1.739881 47 6 0 -1.787088 0.703847 -1.757094 48 6 0 -2.326117 -2.057183 -1.765996 49 6 0 -3.103772 0.220286 -1.770625 50 6 0 -0.709965 -0.233808 -1.754088 51 6 0 -0.988673 -1.634420 -1.752343 52 6 0 -3.369353 -1.141917 -1.776908 53 1 0 -4.397529 -1.493021 -1.790400 54 1 0 -2.568338 -3.112613 -1.772479 55 6 0 0.659699 0.233854 -1.762890 56 6 0 3.318677 1.141662 -1.819888 57 6 0 1.736770 -0.703838 -1.769857 58 6 0 0.938355 1.634429 -1.774609 59 6 0 2.275572 2.057025 -1.805194 60 6 0 3.053228 -0.220445 -1.800566 61 1 0 2.517672 3.112366 -1.822153 62 1 0 3.890238 -0.907380 -1.813984 63 1 0 4.346646 1.492614 -1.846593 64 6 0 1.456125 -2.143187 -1.744539 65 6 0 0.912201 -4.911776 -1.691042 66 6 0 0.113892 -2.601483 -1.735913 67 6 0 2.495802 -3.100597 -1.724792 68 6 0 2.237978 -4.459099 -1.699562 69 6 0 -0.122866 -3.994722 -1.707964 70 1 0 3.529901 -2.777896 -1.725352 71 1 0 3.061971 -5.167135 -1.684164 72 1 0 -1.138313 -4.371824 -1.695352 73 1 0 0.693515 -5.975827 -1.668944 74 1 0 -3.940903 0.907133 -1.780648 75 1 0 -3.579748 2.778252 -1.709882 76 1 0 -3.111512 5.167716 -1.691588 ---------------------------------------------------------------------