Structure_opt_PMDABAPP_6_optPBE-vdw
1.0
16.31642449 0.00000000 0.00000000
0.00000000 16.31642449 0.00000000
0.00000000 0.00000000 16.31642449
C H N O
222 146 12 36
Direct
0.61575804 0.20387088 0.82982682 # 1 Untitled_1::C1
0.69913907 0.22401437 0.82894268 # 2 Untitled_1::C2
0.72902022 0.29301125 0.78582061 # 3 Untitled_1::C3
0.55618252 0.25468654 0.79487322 # 4 Untitled_1::C4
0.58478892 0.32523228 0.75655582 # 5 Untitled_1::C5
0.66867855 0.34268866 0.74873687 # 6 Untitled_1::C6
0.60322468 0.12126184 0.87496634 # 7 Untitled_1::C7
0.74719387 0.15941671 0.87940723 # 8 Untitled_1::C8
0.67916520 0.42216511 0.69717349 # 9 Untitled_1::C9
0.53426800 0.39300187 0.71568604 # 10 Untitled_1::C10
0.56771206 0.52756944 0.63005790 # 11 Untitled_1::C11
0.62487775 0.57561931 0.58793251 # 12 Untitled_1::C12
0.59801223 0.64449642 0.54411748 # 13 Untitled_1::C13
0.48482358 0.54814739 0.62830696 # 14 Untitled_1::C14
0.45870416 0.61687609 0.58640998 # 15 Untitled_1::C15
0.51499221 0.66547334 0.54476946 # 16 Untitled_1::C16
0.51704245 0.74369888 0.41553931 # 17 Untitled_1::C17
0.56344668 0.67927752 0.38049847 # 18 Untitled_1::C18
0.58906417 0.68556696 0.29768046 # 19 Untitled_1::C19
0.49844817 0.81235390 0.36965622 # 20 Untitled_1::C20
0.52323515 0.81844888 0.28931457 # 21 Untitled_1::C21
0.56705569 0.75598383 0.25222690 # 22 Untitled_1::C22
0.58983835 0.76814828 0.16157984 # 23 Untitled_1::C23
0.60028549 0.86312706 0.14922947 # 24 Untitled_1::C24
0.56435206 0.90286421 0.08165901 # 25 Untitled_1::C25
0.57086961 0.98872198 0.07336162 # 26 Untitled_1::C26
0.64295309 0.90983316 0.20817237 # 27 Untitled_1::C27
0.64861277 0.99569027 0.20000069 # 28 Untitled_1::C28
0.61097427 0.03523777 0.13369194 # 29 Untitled_1::C29
0.69800425 0.15742236 0.10590419 # 30 Untitled_1::C30
0.76228970 0.14749709 0.16191353 # 31 Untitled_1::C31
0.84167509 0.17314772 0.14111288 # 32 Untitled_1::C32
0.71275712 0.19463853 0.02979814 # 33 Untitled_1::C33
0.79188271 0.22098381 0.00943789 # 34 Untitled_1::C34
0.85646606 0.20950821 0.06471160 # 35 Untitled_1::C35
0.66806563 0.72007515 0.13668476 # 36 Untitled_1::C36
0.51916383 0.73822679 0.10842076 # 37 Untitled_1::C37
0.62118115 0.40554822 0.23603046 # 38 Untitled_2::C1
0.57492418 0.47787922 0.24234563 # 39 Untitled_2::C2
0.57505146 0.53784633 0.18018077 # 40 Untitled_2::C3
0.67058546 0.38868100 0.16757049 # 41 Untitled_2::C4
0.67261912 0.44961093 0.10648441 # 42 Untitled_2::C5
0.62536722 0.52137398 0.11184306 # 43 Untitled_2::C6
0.60813293 0.35270875 0.31361713 # 44 Untitled_2::C7
0.52782503 0.47819737 0.32503268 # 45 Untitled_2::C8
0.63928239 0.57455490 0.03368911 # 46 Untitled_2::C9
0.72256334 0.45047651 0.02593779 # 47 Untitled_2::C10
0.73424240 0.55432761 0.89515274 # 48 Untitled_2::C11
0.70905735 0.62785598 0.85602679 # 49 Untitled_2::C12
0.73875868 0.64684301 0.77574165 # 50 Untitled_2::C13
0.78975343 0.50261260 0.85597850 # 51 Untitled_2::C14
0.81866566 0.52100708 0.77742296 # 52 Untitled_2::C15
0.79281036 0.59210574 0.73627692 # 53 Untitled_2::C16
0.79557880 0.68556192 0.60869906 # 54 Untitled_2::C17
0.71151834 0.70241843 0.59992197 # 55 Untitled_2::C18
0.68590849 0.77085466 0.55277603 # 56 Untitled_2::C19
0.85352368 0.73971984 0.57521871 # 57 Untitled_2::C20
0.82813579 0.80697525 0.52787727 # 58 Untitled_2::C21
0.74464440 0.82194396 0.51529688 # 59 Untitled_2::C22
0.71741940 0.89581278 0.46108849 # 60 Untitled_2::C23
0.72061909 0.87270591 0.36879756 # 61 Untitled_2::C24
0.75455247 0.92773458 0.31124015 # 62 Untitled_2::C25
0.75793975 0.90629050 0.22769385 # 63 Untitled_2::C26
0.68915411 0.79766225 0.34248737 # 64 Untitled_2::C27
0.69190959 0.77648399 0.25941259 # 65 Untitled_2::C28
0.72671773 0.83057003 0.20173065 # 66 Untitled_2::C29
0.71904881 0.88028619 0.05933694 # 67 Untitled_2::C30
0.64897711 0.88831339 0.01143181 # 68 Untitled_2::C31
0.63699739 0.95906495 0.96455550 # 69 Untitled_2::C32
0.77871271 0.94055327 0.05803035 # 70 Untitled_2::C33
0.76961967 0.00946706 0.00726901 # 71 Untitled_2::C34
0.69760937 0.02004461 0.96246709 # 72 Untitled_2::C35
0.62954311 0.92090147 0.48378238 # 73 Untitled_2::C36
0.77559169 0.96780432 0.47693855 # 74 Untitled_2::C37
0.27607436 0.49488614 0.42550853 # 75 Untitled_3::C1
0.33512811 0.48129495 0.36430328 # 76 Untitled_3::C2
0.34799501 0.53716644 0.30043273 # 77 Untitled_3::C3
0.22833735 0.56554137 0.42796204 # 78 Untitled_3::C4
0.24136040 0.62159692 0.36489211 # 79 Untitled_3::C5
0.29826904 0.60733859 0.30190665 # 80 Untitled_3::C6
0.27454511 0.42189576 0.48463988 # 81 Untitled_3::C7
0.37828227 0.39859928 0.38029349 # 82 Untitled_3::C8
0.29592061 0.67926179 0.24063190 # 83 Untitled_3::C9
0.19883216 0.70454696 0.35112410 # 84 Untitled_3::C10
0.21219333 0.82307162 0.23408790 # 85 Untitled_3::C11
0.24970574 0.84657949 0.16059391 # 86 Untitled_3::C12
0.23346287 0.92385650 0.12635234 # 87 Untitled_3::C13
0.15601181 0.87565100 0.27214246 # 88 Untitled_3::C14
0.13848757 0.95226273 0.23719040 # 89 Untitled_3::C15
0.17769756 0.97666123 0.16437691 # 90 Untitled_3::C16
0.16839725 0.06180012 0.03579735 # 91 Untitled_3::C17
0.18545159 0.99019828 0.99100848 # 92 Untitled_3::C18
0.19412835 0.99432984 0.90478795 # 93 Untitled_3::C19
0.15957143 0.13667500 0.99449687 # 94 Untitled_3::C20
0.16678390 0.14053902 0.90891846 # 95 Untitled_3::C21
0.18451207 0.06993041 0.86374223 # 96 Untitled_3::C22
0.19352243 0.07483098 0.76830492 # 97 Untitled_3::C23
0.26362905 0.13790596 0.74502648 # 98 Untitled_3::C24
0.32672665 0.11721880 0.68939977 # 99 Untitled_3::C25
0.39271682 0.17243051 0.67626497 # 100 Untitled_3::C26
0.26426862 0.21570882 0.78183799 # 101 Untitled_3::C27
0.32846136 0.27071168 0.76631307 # 102 Untitled_3::C28
0.39380042 0.24790543 0.71585829 # 103 Untitled_3::C29
0.48020378 0.32566284 0.61549544 # 104 Untitled_3::C30
0.53458093 0.27784804 0.56948235 # 105 Untitled_3::C31
0.55460779 0.30055818 0.48907917 # 106 Untitled_3::C32
0.44294186 0.39454582 0.57970032 # 107 Untitled_3::C33
0.46481885 0.41869666 0.49966538 # 108 Untitled_3::C34
0.52226544 0.37234919 0.45508443 # 109 Untitled_3::C35
0.21117651 0.98784364 0.73407587 # 110 Untitled_3::C36
0.11362575 0.10524407 0.72972223 # 111 Untitled_3::C37
0.25503859 0.69593484 0.73764776 # 112 Untitled_4::C1
0.22623868 0.77691147 0.74254740 # 113 Untitled_4::C2
0.23673196 0.83315835 0.67872652 # 114 Untitled_4::C3
0.29622307 0.66655809 0.66829279 # 115 Untitled_4::C4
0.30439961 0.72248800 0.60335513 # 116 Untitled_4::C5
0.27490973 0.80322614 0.60841237 # 117 Untitled_4::C6
0.23255168 0.64968347 0.81732529 # 118 Untitled_4::C7
0.18327800 0.79017212 0.82532025 # 119 Untitled_4::C8
0.29116904 0.84817678 0.52656382 # 120 Untitled_4::C9
0.34253173 0.70845351 0.51830908 # 121 Untitled_4::C10
0.35261068 0.79786044 0.38004002 # 122 Untitled_4::C11
0.33480674 0.87132672 0.33830430 # 123 Untitled_4::C12
0.34847717 0.87627341 0.25310246 # 124 Untitled_4::C13
0.38780015 0.73259050 0.33833581 # 125 Untitled_4::C14
0.40090077 0.73722902 0.25450998 # 126 Untitled_4::C15
0.37892480 0.80773378 0.21107714 # 127 Untitled_4::C16
0.39427476 0.89292605 0.08524286 # 128 Untitled_4::C17
0.43853418 0.95484206 0.12540132 # 129 Untitled_4::C18
0.44552879 0.03284787 0.08887652 # 130 Untitled_4::C19
0.35582131 0.90914397 0.01099807 # 131 Untitled_4::C20
0.36382785 0.98534774 0.97408926 # 132 Untitled_4::C21
0.40882380 0.04747248 0.01223104 # 133 Untitled_4::C22
0.41811848 0.13130287 0.96867030 # 134 Untitled_4::C23
0.41476504 0.11617262 0.87572791 # 135 Untitled_4::C24
0.48088525 0.13804562 0.82647621 # 136 Untitled_4::C25
0.48190188 0.11637080 0.74331426 # 137 Untitled_4::C26
0.34700221 0.07805800 0.84135746 # 138 Untitled_4::C27
0.34680688 0.05838412 0.75849073 # 139 Untitled_4::C28
0.41425705 0.07658391 0.70923049 # 140 Untitled_4::C29
0.38850017 0.12948931 0.56940210 # 141 Untitled_4::C30
0.31505825 0.17180831 0.58673872 # 142 Untitled_4::C31
0.29970287 0.24689925 0.54972376 # 143 Untitled_4::C32
0.44098145 0.15903995 0.50828138 # 144 Untitled_4::C33
0.42335433 0.23330060 0.46899965 # 145 Untitled_4::C34
0.35483097 0.27880079 0.49276500 # 146 Untitled_4::C35
0.34795213 0.18986449 0.99389472 # 147 Untitled_4::C36
0.50137969 0.16987149 0.99084767 # 148 Untitled_4::C37
0.90755100 0.77172175 0.99175159 # 149 Untitled_5::C1
0.95490707 0.72857964 0.93467521 # 150 Untitled_5::C2
0.99010564 0.76831101 0.86502272 # 151 Untitled_5::C3
0.89368270 0.85518788 0.98581235 # 152 Untitled_5::C4
0.93331062 0.89685675 0.92079660 # 153 Untitled_5::C5
0.97560365 0.85436219 0.85936263 # 154 Untitled_5::C6
0.87482051 0.71314702 0.05796169 # 155 Untitled_5::C7
0.95862911 0.63631335 0.96104174 # 156 Untitled_5::C8
0.00089752 0.91619149 0.79054408 # 157 Untitled_5::C9
0.93286761 0.98983431 0.90110815 # 158 Untitled_5::C10
0.97238624 0.08187895 0.76885274 # 159 Untitled_5::C11
0.99044890 0.08271215 0.68455167 # 160 Untitled_5::C12
0.98517079 0.15693779 0.63999969 # 161 Untitled_5::C13
0.95256591 0.15532822 0.80879565 # 162 Untitled_5::C14
0.94813858 0.22884301 0.76478660 # 163 Untitled_5::C15
0.96394524 0.23007003 0.68071549 # 164 Untitled_5::C16
0.01207546 0.31304769 0.56089040 # 165 Untitled_5::C17
0.99684152 0.26134283 0.49491228 # 166 Untitled_5::C18
0.04240447 0.26936545 0.42288861 # 167 Untitled_5::C19
0.07653720 0.37005584 0.55641090 # 168 Untitled_5::C20
0.12059666 0.37913633 0.48277810 # 169 Untitled_5::C21
0.10046650 0.33047321 0.41522136 # 170 Untitled_5::C22
0.14277602 0.34220485 0.33175649 # 171 Untitled_5::C23
0.11253066 0.42251891 0.29209109 # 172 Untitled_5::C24
0.08164653 0.42140412 0.21209480 # 173 Untitled_5::C25
0.05216772 0.49358716 0.17635470 # 174 Untitled_5::C26
0.11530830 0.49627792 0.33595742 # 175 Untitled_5::C27
0.08581660 0.56857827 0.30014819 # 176 Untitled_5::C28
0.05452803 0.56725326 0.22023245 # 177 Untitled_5::C29
0.06773313 0.66146837 0.10292256 # 178 Untitled_5::C30
0.11259953 0.59910866 0.06426734 # 179 Untitled_5::C31
0.15157096 0.61456400 0.98909676 # 180 Untitled_5::C32
0.06368253 0.73943357 0.06744972 # 181 Untitled_5::C33
0.10268298 0.75475286 0.99284084 # 182 Untitled_5::C34
0.14562138 0.69224499 0.95306954 # 183 Untitled_5::C35
0.23603601 0.34454641 0.34178569 # 184 Untitled_5::C36
0.11907298 0.26980630 0.27641047 # 185 Untitled_5::C37
0.97135256 0.90089936 0.28117661 # 186 Untitled_6::C1
0.92040465 0.96669708 0.30201410 # 187 Untitled_6::C2
0.88034995 0.01386656 0.24288927 # 188 Untitled_6::C3
0.98467075 0.87765009 0.20018465 # 189 Untitled_6::C4
0.94245383 0.92277112 0.14107733 # 190 Untitled_6::C5
0.89155755 0.98908072 0.16182809 # 191 Untitled_6::C6
0.00605688 0.86185242 0.35948188 # 192 Untitled_6::C7
0.91808877 0.97620736 0.39584165 # 193 Untitled_6::C8
0.85202387 0.02466167 0.08385787 # 194 Untitled_6::C9
0.94034733 0.90891250 0.04807543 # 195 Untitled_6::C10
0.83995238 0.97032788 0.92450561 # 196 Untitled_6::C11
0.80198441 0.04171965 0.89537216 # 197 Untitled_6::C12
0.77499111 0.04624074 0.81398507 # 198 Untitled_6::C13
0.84600081 0.90089201 0.87167042 # 199 Untitled_6::C14
0.81878966 0.90633858 0.79061726 # 200 Untitled_6::C15
0.78458301 0.97918478 0.76142943 # 201 Untitled_6::C16
0.82006455 0.02426320 0.61856056 # 202 Untitled_6::C17
0.90113172 0.99466211 0.61566535 # 203 Untitled_6::C18
0.95723720 0.02762246 0.55788921 # 204 Untitled_6::C19
0.79642522 0.08850097 0.56691606 # 205 Untitled_6::C20
0.85119034 0.12004979 0.50856198 # 206 Untitled_6::C21
0.93177178 0.09003547 0.50360295 # 207 Untitled_6::C22
0.99262261 0.12568911 0.43789556 # 208 Untitled_6::C23
0.94967339 0.19387714 0.38561745 # 209 Untitled_6::C24
0.97402136 0.20410555 0.30345500 # 210 Untitled_6::C25
0.92833517 0.25373771 0.25036233 # 211 Untitled_6::C26
0.88396605 0.24055261 0.41658307 # 212 Untitled_6::C27
0.83757592 0.28963754 0.36263779 # 213 Untitled_6::C28
0.85711000 0.29176779 0.27823994 # 214 Untitled_6::C29
0.83892077 0.41053373 0.17858475 # 215 Untitled_6::C30
0.81417644 0.48815436 0.20435218 # 216 Untitled_6::C31
0.83803059 0.55808099 0.16043274 # 217 Untitled_6::C32
0.89374910 0.40281131 0.11188812 # 218 Untitled_6::C33
0.91797382 0.47358336 0.06730910 # 219 Untitled_6::C34
0.88692469 0.55077574 0.08964402 # 220 Untitled_6::C35
0.07181641 0.15772056 0.47986794 # 221 Untitled_6::C36
0.01777083 0.05811619 0.37775088 # 222 Untitled_6::C37
0.79426510 0.30669165 0.78123538 # 223 Untitled_1::H1
0.49103023 0.24022486 0.79781164 # 224 Untitled_1::H3
0.64152106 0.68138124 0.50948737 # 225 Untitled_1::H4
0.68967894 0.55979269 0.58917769 # 226 Untitled_1::H5
0.44042015 0.50985156 0.66024074 # 227 Untitled_1::H7
0.39390254 0.63312671 0.58628105 # 228 Untitled_1::H8
0.62526470 0.63669316 0.26956860 # 229 Untitled_1::H9
0.57955004 0.62545580 0.41691435 # 230 Untitled_1::H10
0.46405403 0.86221618 0.39738260 # 231 Untitled_1::H11
0.50814996 0.87308047 0.25430892 # 232 Untitled_1::H12
0.54485155 0.01906625 0.01986767 # 233 Untitled_1::H13
0.53050237 0.86758554 0.03614313 # 234 Untitled_1::H14
0.67087021 0.87966997 0.26069578 # 235 Untitled_1::H15
0.68230853 0.03140886 0.24539815 # 236 Untitled_1::H16
0.89194021 0.16436171 0.18415849 # 237 Untitled_1::H17
0.75054937 0.12041078 0.22177224 # 238 Untitled_1::H18
0.66250761 0.20350720 0.98664765 # 239 Untitled_1::H19
0.80320895 0.25029771 0.95043339 # 240 Untitled_1::H20
0.68115870 0.73146608 0.07202093 # 241 Untitled_1::H22
0.65743296 0.65467167 0.14563385 # 242 Untitled_1::H23
0.71985854 0.73921357 0.17345061 # 243 Untitled_1::H24
0.53210968 0.75126902 0.04424524 # 244 Untitled_1::H25
0.46445523 0.76921083 0.12657327 # 245 Untitled_1::H26
0.51100748 0.67253821 0.11702727 # 246 Untitled_1::H27
0.53859104 0.59350554 0.18470857 # 247 Untitled_2::H1
0.70492745 0.33157771 0.16188389 # 248 Untitled_2::H3
0.71982982 0.70321940 0.74532447 # 249 Untitled_2::H4
0.66730698 0.66976718 0.88709973 # 250 Untitled_2::H5
0.81093576 0.44732118 0.88694723 # 251 Untitled_2::H7
0.86183578 0.47958662 0.74771556 # 252 Untitled_2::H8
0.62079495 0.78411454 0.54569399 # 253 Untitled_2::H9
0.66625437 0.66306285 0.62903880 # 254 Untitled_2::H10
0.91863342 0.72947094 0.58603024 # 255 Untitled_2::H11
0.87368459 0.84769017 0.50080688 # 256 Untitled_2::H12
0.78439009 0.94858443 0.18329695 # 257 Untitled_2::H13
0.77817457 0.98686631 0.33143115 # 258 Untitled_2::H14
0.66261497 0.75535846 0.38672649 # 259 Untitled_2::H15
0.66666412 0.71812457 0.23937622 # 260 Untitled_2::H16
0.58029468 0.96704364 0.92993504 # 261 Untitled_2::H17
0.60424409 0.83899922 0.00962728 # 262 Untitled_2::H18
0.83250682 0.93429435 0.09691807 # 263 Untitled_2::H19
0.81837577 0.05414752 0.00303792 # 264 Untitled_2::H20
0.61114444 0.97346525 0.44683363 # 265 Untitled_2::H22
0.62706692 0.93716684 0.54845478 # 266 Untitled_2::H23
0.58814285 0.86981417 0.47209443 # 267 Untitled_2::H24
0.75734158 0.02007209 0.43954159 # 268 Untitled_2::H25
0.83785886 0.94967604 0.46120522 # 269 Untitled_2::H26
0.77295600 0.98444909 0.54125810 # 270 Untitled_2::H27
0.39360487 0.52680266 0.25269384 # 271 Untitled_3::H1
0.18365081 0.57639245 0.47637593 # 272 Untitled_3::H3
0.26465438 0.94274675 0.07057046 # 273 Untitled_3::H4
0.29129692 0.80466315 0.12980343 # 274 Untitled_3::H5
0.12610485 0.85725580 0.32891539 # 275 Untitled_3::H7
0.09438706 0.99303192 0.26660037 # 276 Untitled_3::H8
0.20872982 0.93925014 0.87012556 # 277 Untitled_3::H9
0.19134499 0.93158142 0.02238183 # 278 Untitled_3::H10
0.14675302 0.19225953 0.02916320 # 279 Untitled_3::H11
0.15859915 0.19863411 0.87778464 # 280 Untitled_3::H12
0.44342053 0.15549553 0.63620525 # 281 Untitled_3::H13
0.32414306 0.05942697 0.65561878 # 282 Untitled_3::H14
0.21449551 0.23383522 0.82180327 # 283 Untitled_3::H15
0.32756887 0.33148665 0.79401962 # 284 Untitled_3::H16
0.59551233 0.26220602 0.45287242 # 285 Untitled_3::H17
0.56152017 0.22294336 0.59622608 # 286 Untitled_3::H18
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