Ethylene dimer (R = 4.0, 4.5, 5.0, 5.5, 6.0, 7.0, 8.0, 9.0, 10.0 Angstrom) C 0.6654740298 0.0000000000 0.0000000000 C -0.6654740298 0.0000000000 0.0000000000 H 1.2397866272 0.9235701313 0.0000000000 H 1.2397866272 -0.9235701313 0.0000000000 H -1.2397866272 0.9235701313 0.0000000000 H -1.2397866272 -0.9235701313 0.0000000000 C 0.6654740298 0.0000000000 R C -0.6654740298 0.0000000000 R H 1.2397866272 0.9235701313 R H 1.2397866272 -0.9235701313 R H -1.2397866272 0.9235701313 R H -1.2397866272 -0.9235701313 R Naphthalene dimer (R = 4.0, 4.5, 5.0, 5.5, 6.0, 7.0, 8.0, 9.0, 10.0 Angstrom) C 2.4334885716 0.7093027300 0.0000000000 C 1.2442913314 1.4028057009 0.0000000000 C -0.0002835108 0.7168135976 0.0000000000 C 0.0002125970 -0.7167715099 0.0000000000 C 1.2453013261 -1.4018546735 0.0000000000 C 2.4339942117 -0.7074939862 0.0000000000 H -1.2432543250 2.4896286653 0.0000000000 H 3.3779124303 1.2469589485 0.0000000000 H 1.2413856101 2.4905330416 0.0000000000 C -1.2453743179 1.4018988094 0.0000000000 C -1.2443633676 -1.4027746769 0.0000000000 H 1.2431914215 -2.4895846757 0.0000000000 H 3.3788116136 -1.2444577406 0.0000000000 C -2.4335541249 -0.7092685552 0.0000000000 C -2.4340598466 0.7075280471 0.0000000000 H -1.2414445334 -2.4905003488 0.0000000000 H -3.3779892725 -1.2469082403 0.0000000000 H -3.3788809256 1.2444846400 0.0000000000 C 2.4334885716 0.7093027300 R C 1.2442913314 1.4028057009 R C -0.0002835108 0.7168135976 R C 0.0002125970 -0.7167715099 R C 1.2453013261 -1.4018546735 R C 2.4339942117 -0.7074939862 R H -1.2432543250 2.4896286653 R H 3.3779124303 1.2469589485 R H 1.2413856101 2.4905330416 R C -1.2453743179 1.4018988094 R C -1.2443633676 -1.4027746769 R H 1.2431914215 -2.4895846757 R H 3.3788116136 -1.2444577406 R C -2.4335541249 -0.7092685552 R C -2.4340598466 0.7075280471 R H -1.2414445334 -2.4905003488 R H -3.3779892725 -1.2469082403 R H -3.3788809256 1.2444846400 R Water chain R = x + 0.96, x = 1.5, 2.2, 3.0 Angstrom n = 8, 16 O 0.00000000+1*R 0.00000000 0.00000000 H 0.96000000+1*R 0.00000000 0.00000000 H -0.23955364+1*R 0.11784789 -0.92213119 O 0.00000000+2*R 0.00000000 0.00000000 H 0.96000000+2*R 0.00000000 0.00000000 H -0.23955364+2*R 0.11784789 -0.92213119 O 0.00000000+3*R 0.00000000 0.00000000 H 0.96000000+3*R 0.00000000 0.00000000 H -0.23955364+3*R 0.11784789 -0.92213119 O 0.00000000+4*R 0.00000000 0.00000000 H 0.96000000+4*R 0.00000000 0.00000000 H -0.23955364+4*R 0.11784789 -0.92213119 . . . . . . . . . . . . O 0.00000000+n*R 0.00000000 0.00000000 H 0.96000000+n*R 0.00000000 0.00000000 H -0.23955364+n*R 0.11784789 -0.92213119 $(H_2O)_6$ #1 O -1.0237806610 1.6056744956 -0.4616149281 H -0.0369228580 1.6954637530 -0.3768366596 H -1.3306840648 2.4579446838 -0.7840190888 O -0.0945909351 -1.9278797407 0.4941911243 H -0.5261654934 -1.3487143224 1.1457854165 H -0.5852817730 -1.7402789360 -0.3255772012 O 1.6169958427 1.6953820155 -0.1974021704 H 1.9550978906 2.1035479736 0.6049103827 H 1.9435966478 0.7625327762 -0.1567930988 O 2.3374567197 -0.8688616882 0.0568820395 H 2.7769669270 -1.3702958458 -0.6347140298 H 1.4832464708 -1.3394248515 0.2247711958 O -1.3266682854 0.1881460818 1.9554945044 H -2.1889270248 0.2005808693 2.3791529828 H -1.3998060114 0.7899068371 1.1938485254 O -1.3291420145 -0.8520927532 -1.8049168730 H -1.3266477928 0.0619636988 -1.4663878437 H -2.2129685601 -0.9966701436 -2.1527065672 #2 O -3.0854928721 -1.6651786858 -0.5223587729 H -3.6726378394 -1.1888090901 -1.1150018292 H -2.2008946391 -1.2372066061 -0.6257115954 O -0.6998771674 -0.4340151383 -0.4516077844 H 0.1154602187 -0.9533508376 -0.5932090636 H -0.6653670843 -0.2040337737 0.4894459499 O 1.6374497796 -1.9639476207 -0.4413087505 H 2.4747756100 -1.6005680962 -0.7416387876 H 1.7069733476 -1.9961029553 0.5335898309 O 1.4910606540 -1.8501248193 2.3201609357 H 0.6560810041 -1.3703165109 2.4847559173 H 1.4477416092 -2.6352295046 2.8722734488 O -3.2284040445 -1.5812479943 2.1583065588 H -3.2981584470 -1.6447171613 1.1756776037 H -3.4116788404 -2.4664105170 2.4841084972 O -0.8552193355 -0.3761124026 2.4669460700 H -0.9637845423 0.3850065090 3.0441713573 H -1.7334789770 -0.8299294511 2.4508624649 #3 O 2.3404263846 1.2435327972 -0.3808182726 H 3.2460853978 1.4487071872 -0.1338685555 H 2.3329775291 0.2724628071 -0.5603995763 O 2.0865529964 -1.4176255203 -0.6401238838 H 1.8963060648 -1.8459744814 -1.4789253779 H 1.2754180771 -1.5449980042 -0.0899353423 O -0.0912751488 -1.4305674639 0.9502922663 H -0.0670728065 -0.5112540349 1.2563412503 H -0.9323644564 -1.4857830160 0.4563117730 O -2.4075455233 -1.2212001589 -0.5941203907 H -3.2836665686 -1.4571719637 -0.2778523865 H -2.4025973339 -0.2433048369 -0.6345994625 O -2.0677533948 1.5157273078 -0.4952150854 H -1.8771240735 2.0241446678 -1.2882623513 H -1.2743400231 1.6122738782 0.0670054790 O 0.1606927504 1.4744527545 1.1646161561 H 0.2701179405 2.0604303660 1.9186248168 H 1.0169042093 1.4937728371 0.6722116224 #4 O 0.8634914674 -1.7143673074 -0.4741365632 H 1.6845114437 -1.2009609705 -0.3060416283 H 1.1483169414 -2.5867262583 -0.7599681260 O -0.7299047016 0.4096715757 -1.6351241263 H -0.2619799874 -0.4307057374 -1.5063721281 H -1.6087257340 0.2486397068 -1.2415069170 O 0.5900565495 1.7399853269 0.2543910955 H 0.0684443305 1.3769428043 -0.5108717695 H 0.4969865775 2.6958048105 0.2114944514 O -0.7016254183 -0.4962687726 1.6572398252 H -0.1985397589 -1.0975560336 1.0848960591 H -0.2835849417 0.3622190949 1.4890071308 O 2.7948126799 0.1131103418 0.0772101137 H 2.1478127218 0.8405977998 0.1822028538 H 3.2944188159 0.0967015736 0.8982725451 O -2.8900746358 0.0126654709 0.0633274047 H -2.2538075250 -0.2528040191 0.7600992895 H -3.6453194804 -0.5733750589 0.1547136558 #5 O -0.9571470293 -2.1163862508 -0.5097688977 H -1.1365470085 -2.8878661184 -1.0527737817 H 0.0223654232 -2.0733484870 -0.4313264184 O 1.7411065688 -1.9523740288 -0.3071884771 H 2.0998035503 -1.0372031993 -0.3392949519 H 2.1662966769 -2.3576701983 0.4532040041 O 2.7156250622 0.5786511314 -0.3904946911 H 2.2067028076 1.2445685592 0.1225823907 H 2.8510755864 0.9727316261 -1.2558953157 O -2.3420229922 0.2110043850 -0.6798489605 H -2.4055092906 0.4542090138 -1.6068875797 H -1.8500849338 -0.6395598247 -0.6664706724 O 1.2791521270 2.3181117914 1.1176464996 H 1.4635456083 3.2585724038 1.1788464556 H 0.2984024012 2.2445770088 1.1042990346 O -1.4211120556 2.0931586767 1.0445234954 H -1.7620505485 1.4146932189 0.4194822603 H -1.8904342427 1.9302717378 1.8669505474 #6 O -1.0299768771 -2.2072066655 -0.5425401570 H -1.3108760089 -2.7479715772 0.2004591379 H -0.0553787323 -2.1289497648 -0.4471278927 O 1.6497383624 -1.8952125788 -0.2490000092 H 2.0204105416 -0.9896372938 -0.3408922402 H 2.3184613857 -2.4844209575 -0.6061245142 O 2.6415803040 0.6272772021 -0.4348565957 H 2.1845900675 1.2762787258 0.1468076517 H 2.7376375508 1.0758948327 -1.2788135994 O -2.2663452447 0.1998152386 -0.7330568144 H -2.3197784069 0.3863555211 -1.6738266877 H -1.8267906951 -0.6785592053 -0.6718357600 O 1.3511854760 2.4091719327 1.1533084497 H 1.5843649457 2.3759429807 2.0849215750 H 0.3749035823 2.3019792308 1.1306878978 O -1.3331925451 2.0210724411 1.0546496514 H -1.6809834877 1.3835100500 0.3925418610 H -1.9935080456 2.7156013984 1.1140978138 #7 O -0.0005424934 2.6948690517 0.1415781594 H -0.1280674529 3.2264479727 0.9315154193 H -0.8417944116 2.1978390492 0.0299790754 O -2.3314311473 -1.3474816621 0.1438884123 H -1.4806911043 -1.8276797356 0.0303508837 H -2.7255324810 -1.7225340928 0.9356431807 O 2.3308774498 1.3464156743 -0.1421691881 H 2.7255644107 1.7180093663 -0.9352596601 H 1.4819477012 1.8297991094 -0.0285785374 O 0.0004941093 -2.6924890031 -0.1449337962 H 0.8441512269 -2.1994161158 -0.0333155779 H 0.1230569006 -3.2223845635 -0.9368017155 O 2.3318438779 -1.3463725866 0.1443212425 H 2.8514219621 -1.5043002642 0.9367458638 H 2.3247620686 -0.3691396798 0.0333816062 O -2.3311192932 1.3452273421 -0.1425919979 H -2.8507582417 1.5024831503 -0.9350910528 H -2.3260047923 0.3681965690 -0.0300427967 #8 O -2.1675526522 -2.0544029015 -0.4337647119 H -1.3531471666 -2.5389321875 -0.6352882840 H -1.8715507614 -1.1308550588 -0.5712015155 O -0.6716977019 0.2944490104 -0.4731366656 H 0.0613027114 -0.3301277055 -0.5823914443 H -0.6662754913 0.4977657773 0.4757800816 O 0.7338021938 -2.2712610461 -0.4178562959 H 1.5224027002 -2.7112002511 -0.7469640553 H 0.7912691510 -2.3178568450 0.5623860615 O 0.5477615506 -2.2081713860 2.3095474506 H 0.5487271572 -1.2696791005 2.5435981222 H -0.3848259533 -2.4450162628 2.4407198618 O -2.3039695896 -2.0206189589 2.2137143494 H -2.3596274689 -2.0978839796 1.2226652906 H -3.1107672987 -2.4106894763 2.5610245710 O -0.8889898251 0.3442982323 2.4253171742 H -1.1868458820 1.0730525498 2.9769993607 H -1.5792840937 -0.3439096032 2.4908364462 $(H_2O)_{20}$ #1 O -8.089741 1.074241 2.604597 H -7.897586 1.105451 1.667401 H -9.008893 0.811379 2.652497 O -2.491594 2.366302 -2.808838 H -2.718975 1.472741 -3.065899 H -3.328855 2.771379 -2.582698 O -3.082319 -0.326799 -3.164350 H -2.323032 -0.537229 -2.620810 H -2.991242 -0.890624 -3.932490 O -5.194877 0.470375 -1.575989 H -4.558935 0.051769 -2.156144 H -5.179072 1.393463 -1.828755 O -7.332604 1.373512 0.032896 H -6.791426 0.852078 -0.559950 H -6.850002 2.193183 0.139982 O -0.920626 -0.668417 -1.601304 H -0.541948 0.207821 -1.530297 H -1.140526 -0.908490 -0.701170 O -0.280166 2.020978 -1.293948 H -1.055471 2.241180 -1.810326 H 0.430020 2.513559 -1.705326 O -3.572237 -0.802506 5.022436 H -3.321891 0.049699 5.379237 H -4.381171 -0.632367 4.539827 O -5.078067 3.166854 -2.145261 H -5.323061 3.490346 -1.278333 H -5.650501 3.640509 -2.748752 O -1.723783 -0.790061 1.035897 H -1.587361 -1.220268 1.880020 H -1.390298 0.098183 1.162560 O -1.389892 -1.590569 3.650173 H -2.196111 -1.394621 4.127507 H -1.047858 -2.379591 4.070518 O -5.801948 3.625424 0.455744 H -6.312883 3.844757 1.234892 H -4.954089 3.340956 0.796987 O -4.689817 2.555205 3.989712 H -4.004954 2.424357 4.645513 H -5.058943 1.683019 3.850891 O -4.318944 0.013724 0.981553 H -4.612322 0.061371 0.071668 H -3.458064 -0.402114 0.934667 O -0.951752 1.791811 1.371249 H -0.636520 1.984060 0.488128 H -1.812694 2.207898 1.414631 O -7.031548 3.642818 2.893596 H -7.525843 2.823130 2.897654 H -6.261517 3.461384 3.432453 O -2.642510 1.744428 5.647782 H -1.879822 1.579657 5.093353 H -2.276311 2.079030 6.466423 O -3.560354 2.547371 1.518088 H -3.855196 2.670109 2.420438 H -3.832542 1.657045 1.295678 O -5.640478 0.078334 3.384568 H -6.555918 0.291259 3.203281 H -5.251520 -0.063107 2.521470 O -0.598806 1.049974 4.030335 H -0.719459 0.108082 3.909857 H -0.566550 1.403438 3.141371 #2 O -3.8110079 0.1046202 0.7038317 H -4.7593333 0.1319704 0.8309651 H -3.6170858 0.8797191 0.1767190 O -2.9440373 -2.1788017 -0.5800833 H -3.2450588 -1.3909469 -0.1274213 H -2.6491784 -1.8662748 -1.4354295 O -3.2332754 2.3286578 -0.7766484 H -3.7553129 3.0591394 -1.1084698 H -2.5349079 2.7433517 -0.2701469 O -2.2198061 -0.0890703 2.9473623 H -1.7540752 0.7460278 2.9913843 H -2.7780339 -0.0120375 2.1736183 O -2.0171250 -1.2787602 -3.0042629 H -2.3891362 -1.6701253 -3.7946255 H -1.1107388 -1.5860613 -2.9880718 O -1.7582946 1.4547359 -2.9323056 H -1.8735496 0.5052644 -2.9704111 H -2.2825754 1.7301377 -2.1802980 O -0.9868545 -3.5973045 0.6733459 H -1.7206104 -3.1531843 0.2483851 H -0.8986922 -3.1590155 1.5197278 O -1.2698284 3.4827011 0.6383577 H -0.4031727 3.5191892 0.2336250 H -1.1163643 3.0939646 1.4994992 O -0.6631077 -2.2812759 3.0644017 H -1.2191550 -1.5037676 3.0141603 H -0.9363361 -2.7200725 3.8700293 O -0.8287635 2.2784567 3.0646242 H 0.0838952 1.9930142 3.0220953 H -0.8922172 2.7572104 3.8910627 O 0.5268588 -2.1575462 -2.9653904 H 1.1909968 -1.4688493 -2.9945363 H 0.7820653 -2.7058031 -2.2234228 O 0.8887517 2.0827101 -2.8512386 H 0.9653141 2.6126435 -2.0578026 H -0.0486877 1.9074571 -2.9332499 O 1.2070744 -3.7708822 -0.8409287 H 0.4198857 -3.7054419 -0.3002961 H 1.2075941 -4.6748626 -1.1556525 O 1.2120744 3.5806228 -0.5593932 H 1.5710676 4.4461412 -0.7549280 H 1.9118575 3.1322418 -0.0845354 O 1.8680608 -1.2189665 2.8962974 H 0.9993349 -1.6141193 2.9697935 H 2.2473916 -1.6172788 2.1129153 O 1.7330739 1.4963178 2.9437136 H 2.2603415 1.7546403 2.1877438 H 1.8205176 0.5439357 2.9831337 O 2.3825601 -0.1357503 -3.0312928 H 1.8404564 0.6508915 -2.9717086 H 2.8693902 -0.0303656 -3.8486805 O 3.0053220 -2.3519162 0.6483010 H 3.6848259 -2.9867752 0.8751503 H 2.3789762 -2.8486072 0.1217833 O 3.2238013 2.2780990 0.7626678 H 4.0913150 2.5272409 1.0813846 H 3.3717350 1.4705479 0.2705207 O 3.6629442 0.0092183 -0.6083600 H 3.4519430 -0.8162845 -0.1721771 H 3.2483446 -0.0608914 -1.4682576 #3 O -3.8334173 0.0821358 0.7751662 H -3.6261471 -0.6797152 0.2340061 H -4.7768628 0.0207373 0.9247416 O -3.2054132 -2.0930420 -0.7528241 H -3.7448389 -2.7965587 -1.1138174 H -2.5157103 -2.5448461 -0.2665989 O -3.0983739 2.2252543 -0.7856108 H -2.5067026 2.7566788 -0.2529334 H -3.3620125 1.5083235 -0.2087773 O -2.1873799 -0.0715898 2.9757649 H -2.7684050 0.0232217 2.2210115 H -1.7232703 0.7639498 3.0278019 O -1.7322351 -1.2795350 -2.9379558 H -2.2531484 -1.5071490 -2.1678434 H -1.7933537 -0.3260394 -2.9957712 O -1.8782144 1.4679843 -3.0489907 H -2.3853797 1.8845884 -3.7457376 H -2.3083700 1.7455762 -2.2402009 O -1.2679379 -3.3867670 0.5897090 H -1.0403436 -3.0314885 1.4489005 H -0.4254657 -3.5309172 0.1587874 O -1.2579820 3.5502006 0.7111318 H -1.1021682 3.1271771 1.5555281 H -0.4064012 3.5349675 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-0.795104 10.5565 5.8357 C -2.04711 12.5218 3.88249 H -2.72767 13.3054 3.72137 H -1.04537 12.9273 3.91927 H -2.14001 11.9121 3.03189 O -5.61476 11.5186 2.89309 H -6.2943 10.9599 3.31796 H -5.13308 11.9718 3.6887 O -4.73555 8.69194 6.44803 H -4.55298 9.60953 6.8027 H -5.24412 8.1583 7.14608 O 1.5126 12.0576 3.14578 H 1.23016 11.3125 2.48493 H 1.28937 12.9007 2.6597 O 1.39472 9.57032 7.55701 H 0.628005 9.04403 8.01619 H 2.04021 9.87616 8.26787 O -2.22624 8.00022 5.19491 H -1.83335 8.88814 4.94071 H -3.13699 8.20843 5.60856 O 2.56425 11.8354 5.48591 H 2.22854 11.9715 4.5081 H 1.80824 11.305 5.93062 #4 C -3.29936 10.674 5.3919 O -3.87179 9.97039 6.24366 C -3.86849 12.0012 5.04627 H -4.03911 12.5894 5.91043 H -3.29172 12.62 4.36412 H -4.85985 11.8879 4.65248 C -2.16322 10.0663 4.53718 H -2.27792 8.98502 4.60872 H -2.20146 10.399 3.46629 H -1.27141 10.4657 4.95553 O -2.53818 9.21426 0.731504 H -2.69191 10.0124 0.146525 H -3.45529 8.99178 1.18634 O -7.42688 11.8345 3.38676 H -7.70564 12.785 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-4.43975 6.80466 5.72154 H -5.47305 6.69919 5.82657 H -4.04866 6.19384 4.81456 H -4.05641 6.26391 6.60739 O -4.56257 9.51243 1.02768 H -4.18957 9.32529 1.90297 H -3.80992 9.44327 0.380535 O -8.36635 10.7905 5.50839 H -8.40622 10.1154 4.71467 H -8.40023 10.2189 6.36552 O -2.32861 9.5038 3.06021 H -2.43609 9.47356 4.07904 H -1.71361 8.74584 2.72641 O -0.600162 6.59444 5.37754 H -0.54527 7.21033 6.18861 H -1.22211 5.87488 5.79487 O -7.96742 8.93462 7.69198 H -8.04799 8.16684 7.04213 H -8.84229 8.99435 8.18752 O -2.30214 5.42371 9.07168 H -3.25645 5.11609 8.92212 H -2.13546 6.29973 8.64327 O -5.06401 3.46995 5.31925 H -6.02288 3.3693 5.64056 H -4.53995 2.6264 5.64089 O -0.943756 7.71434 7.67657 H -1.72126 8.24227 7.27513 H -0.600985 8.35392 8.38663 O -2.15446 4.44464 5.87512 H -2.15966 4.1265 6.81186 H -3.13188 4.32386 5.55198 O -8.14264 8.78065 3.61298 H -8.17561 7.81344 3.86545 H -7.50189 8.80964 2.77359 O -5.69639 4.9467 3.07374 H -5.29263 4.52503 3.92827 H -4.94555 5.35393 2.5349 O -5.41798 8.40423 8.68822 H -5.00066 9.36073 8.64378 H -6.22923 8.58546 8.15046 #7 C -4.49435 10.1507 3.79504 O -3.84525 11.1849 3.64822 C -5.32202 9.99663 5.02345 H -5.97205 9.10783 5.03755 H -4.70127 9.85392 5.88225 H -6.09142 10.8349 5.0969 C -4.71155 9.08585 2.70017 H -5.075 9.65377 1.86917 H -3.745 8.67414 2.44098 H -5.34233 8.33905 3.07651 O -6.93449 11.5273 1.4696 H -7.46305 10.6791 1.43725 H -6.33334 11.6602 0.673673 O -4.78126 6.44701 0.798858 H -5.7607 6.60553 1.04306 H -4.63909 5.43641 0.792703 O -0.403788 8.83944 2.81312 H 0.177582 9.60255 3.07995 H -1.07349 8.68705 3.55763 O -9.14954 10.5434 5.9967 H -8.845 11.2409 6.66544 H -8.78368 10.8629 5.10683 O -8.26227 9.08665 2.48141 H -8.01247 8.11962 2.17264 H -9.26024 9.17565 2.53208 O -3.7298 11.9332 7.10886 H -3.14728 12.2429 6.31005 H -3.53941 10.9214 7.26164 #8 C -5.11492 11.183 2.91268 O -5.07502 12.3344 2.64983 C -4.95317 10.6806 4.26643 H -5.40299 9.75733 4.50843 H -3.8735 10.6359 4.4034 H -5.3956 11.424 4.98717 C -5.16587 10.1608 1.83788 H -4.28696 10.0514 1.17172 H -5.55362 9.21548 2.21266 H -5.85887 10.5824 1.17202 O -6.58668 12.1457 -1.56527 H -6.31645 12.0302 -0.618963 H -6.9893 11.201 -1.84543 O -2.18783 11.6001 1.356 H -1.92064 11.1254 0.531262 H -1.68224 11.233 2.12168 O -4.09207 8.77517 -1.629 H -3.37148 9.08252 -1.02826 H -4.72053 8.2233 -1.02646 O -7.82808 8.24776 5.49875 H -8.14551 9.07471 4.9964 H -7.20606 8.50445 6.26148 O -8.68335 10.0978 1.95029 H -8.75653 10.383 2.90927 H -9.19064 9.21651 1.78095 O -6.29513 7.69277 -0.231008 H -6.90748 8.4466 -0.654885 H -6.84472 7.24081 0.494696 O -3.24671 12.5197 6.31057 H -2.88256 11.5708 6.53435 H -2.58759 12.9642 5.6571 O -5.164 11.0124 8.24482 H -4.32742 10.5817 7.92924 H -5.21328 11.893 7.79057 #9 C -5.4897 9.92175 2.65608 O -4.56059 9.82707 1.85071 C -6.63321 10.8764 2.48704 H -7.52264 10.2168 2.49671 H -6.62097 11.4617 3.34918 H -6.49674 11.4182 1.56351 C -5.7021 9.00564 3.80348 H -6.43316 9.38512 4.56724 H -6.21214 8.14475 3.41583 H 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-0.226006 H -12.6461 -3.90983 -0.703596 O -0.366518 -5.18993 6.95129 H -0.573317 -6.19783 7.01195 H -1.02872 -4.80915 6.25341 O -8.79587 0.926071 8.11128 H -9.32038 0.052451 7.89473 H -7.78987 0.767104 8.13218 O -1.22865 -5.17679 2.87445 H -1.7974 -5.82397 2.29736 H -1.17819 -4.31019 2.39149 O -3.27757 -3.89991 9.43866 H -2.41894 -3.92499 8.90653 H -3.29086 -2.9953 9.86708 O -5.24945 -3.96769 7.34183 H -5.32612 -4.83781 6.85484 H -4.49066 -3.96945 8.02532 O -10.6065 -2.97509 5.43227 H -11.5631 -2.98082 5.05063 H -10.6374 -2.4948 6.30717 O -3.84593 0.579188 5.60423 H -3.67587 1.17022 6.43893 H -3.14886 0.829341 4.96452 O -8.8211 2.61694 0.60979 H -8.83939 2.90797 1.54893 H -8.05178 3.08036 0.082184 O -1.48943 -2.7551 1.40377 H -0.909977 -2.56213 2.19134 H -2.0511 -1.98065 1.27768 O -9.91544 -0.55692 -3.20172 H -9.73984 0.242727 -2.61559 H -9.38326 -1.34015 -2.72877 O -6.51604 -0.045322 6.98608 H -5.53703 0.014984 6.74813 H -6.51051 -0.957148 7.46433 O 1.44171 -3.47522 0.512542 H 1.11694 -4.23293 -0.082384 H 0.72892 -3.30326 1.19557 O 1.38142 -6.48603 3.81259 H 1.59479 -6.90909 2.88995 H 0.479057 -6.00188 3.73569 NDI dimer (diag) C -6.86775000 0.17369000 -4.77498000 C -4.52875000 1.01069000 -4.55398000 C 0.42825000 -1.16131000 -7.29798000 N -5.41975000 0.09869000 -5.12098000 N 1.32025000 -0.24931000 -6.73098000 O -4.94375000 1.86769000 -3.77498000 O 0.84325000 -2.01831000 -8.07698000 C -3.17975000 0.93769000 -4.87998000 C -0.92075000 -1.08731000 -6.97298000 O -5.77675000 -1.67531000 -6.49598000 O 1.67625000 1.52569000 -5.35598000 C -2.28275000 1.83969000 -4.32098000 C -1.81675000 -1.98931000 -7.53098000 C -2.72475000 -0.04031000 -5.76398000 C -1.37375000 -0.11031000 -6.08698000 C -3.62275000 -0.94831000 -6.32698000 C -0.47775000 0.79769000 -5.52398000 C -3.16675000 -1.92031000 -7.20798000 C -0.93275000 1.77069000 -4.64398000 C -4.97275000 -0.88231000 -6.00798000 C 0.87425000 0.73169000 -5.84298000 H -2.63875000 2.60469000 -3.63098000 H -1.46075000 -2.75531000 -8.22298000 H -3.86875000 -2.62931000 -7.64798000 H -0.23075000 2.47869000 -4.20498000 C 2.76725000 -0.32431000 -7.07498000 H -7.39972000 -0.59482000 -5.29584000 H -7.26062000 1.13531000 -5.03159000 H -6.98544000 0.03062000 -3.72114000 H 2.92971000 -1.12780000 -7.76266000 H 3.35125000 -0.47005000 -6.19033000 H 3.06845000 0.59548000 -7.53123000 C -4.87275000 5.22369000 1.79702000 C -2.54975000 6.13069000 1.76502000 C 2.05425000 4.32669000 -1.75198000 N -3.48275000 5.22569000 1.25902000 N 2.98825000 5.23169000 -1.24498000 O -2.87975000 6.91869000 2.65102000 O 2.38525000 3.53869000 -2.63698000 C -1.25475000 6.12869000 1.26102000 C 0.75925000 4.32869000 -1.24798000 O -3.96975000 3.53169000 -0.17898000 O 3.47625000 6.92569000 0.19102000 C -0.31675000 7.02569000 1.75802000 C -0.17775000 3.43269000 -1.74498000 C -0.89575000 5.22669000 0.25802000 C 0.40225000 5.22869000 -0.24398000 C -1.83475000 4.32569000 -0.24398000 C 1.34025000 6.13069000 0.25802000 C -1.47375000 3.43169000 -1.24398000 C 0.97925000 7.02669000 1.25602000 C -3.13175000 4.32069000 0.25402000 C 2.63825000 6.13569000 -0.23998000 H -0.59675000 7.72769000 2.54202000 H 0.10325000 2.72969000 -2.52898000 H -2.20775000 2.72669000 -1.63498000 H 1.71425000 7.73069000 1.64702000 C 4.37825000 5.23369000 -1.78198000 H -5.44763000 4.47144000 1.29848000 H -5.32361000 6.18463000 1.66201000 H -4.84412000 5.00784000 2.84463000 H 4.46971000 4.48319000 -2.53913000 H 5.07983000 5.05296000 -0.99457000 H 4.58889000 6.19183000 -2.20918000 NDI dimer (ring) C -4.99075000 0.21169000 1.70002000 C -2.64975000 1.07069000 1.63802000 C 1.95825000 -1.05231000 -1.69098000 N -3.59475000 0.15169000 1.18002000 N 2.90325000 -0.13331000 -1.23298000 O -2.97475000 1.92169000 2.46402000 O 2.28325000 -1.90331000 -2.51698000 C -1.34975000 1.00969000 1.15102000 C 0.65625000 -0.99131000 -1.20498000 O -4.09975000 -1.62431000 -0.14698000 O 3.40825000 1.64169000 0.09402000 C -0.39975000 1.91969000 1.60102000 C -0.29175000 -1.90031000 -1.65398000 C -0.99775000 0.03669000 0.21502000 C 0.30625000 -0.02031000 -0.26798000 C -1.94775000 -0.87731000 -0.23698000 C 1.25525000 0.89469000 0.18502000 C -1.59375000 -1.84331000 -1.16998000 C 0.90125000 1.86269000 1.11602000 C -3.25075000 -0.82431000 0.24302000 C 2.55925000 0.84169000 -0.29498000 H -0.67675000 2.67769000 2.33202000 H -0.01575000 -2.66031000 -2.38598000 H -2.33775000 -2.55831000 -1.52398000 H 1.64525000 2.57669000 1.47002000 C 4.29925000 -0.19431000 -1.75098000 H -5.57501000 -0.56046000 1.24469000 H -5.42082000 1.17019000 1.49696000 H -4.97798000 0.06450000 2.75977000 H 4.38414000 -0.99521000 -2.45543000 H 4.98783000 -0.33592000 -0.94432000 H 4.53433000 0.72894000 -2.23805000 C -4.87275000 5.22369000 1.79702000 C -2.54975000 6.13069000 1.76502000 C 2.05425000 4.32669000 -1.75198000 N -3.48275000 5.22569000 1.25902000 N 2.98825000 5.23169000 -1.24498000 O -2.87975000 6.91869000 2.65102000 O 2.38525000 3.53869000 -2.63698000 C -1.25475000 6.12869000 1.26102000 C 0.75925000 4.32869000 -1.24798000 O -3.96975000 3.53169000 -0.17898000 O 3.47625000 6.92569000 0.19102000 C -0.31675000 7.02569000 1.75802000 C -0.17775000 3.43269000 -1.74498000 C -0.89575000 5.22669000 0.25802000 C 0.40225000 5.22869000 -0.24398000 C -1.83475000 4.32569000 -0.24398000 C 1.34025000 6.13069000 0.25802000 C -1.47375000 3.43169000 -1.24398000 C 0.97925000 7.02669000 1.25602000 C -3.13175000 4.32069000 0.25402000 C 2.63825000 6.13569000 -0.23998000 H -0.59675000 7.72769000 2.54202000 H 0.10325000 2.72969000 -2.52898000 H -2.20775000 2.72669000 -1.63498000 H 1.71425000 7.73069000 1.64702000 C 4.37825000 5.23369000 -1.78198000 H -5.44763000 4.47144000 1.29848000 H -5.32361000 6.18463000 1.66201000 H -4.84412000 5.00784000 2.84463000 H 4.46971000 4.48319000 -2.53913000 H 5.07983000 5.05296000 -0.99457000 H 4.58889000 6.19183000 -2.20918000 NDI dimer (tube) C -6.78775000 5.19369000 -4.65598000 C -4.46375000 6.06669000 -4.40998000 C 0.50225000 4.17169000 -7.33598000 N -5.34375000 5.17169000 -5.02198000 N 1.38225000 5.06669000 -6.72298000 O -4.88675000 6.86569000 -3.57598000 O 0.92525000 3.37369000 -8.16898000 C -3.11875000 6.04169000 -4.75398000 C -0.84375000 4.19669000 -6.99098000 O -5.67975000 3.47669000 -6.49798000 O 1.71825000 6.76269000 -5.24698000 C -2.23375000 6.92869000 -4.15198000 C -1.72775000 3.31069000 -7.59298000 C -2.65575000 5.12969000 -5.70198000 C -1.30675000 5.10869000 -6.04298000 C -3.53975000 4.23869000 -6.30898000 C -0.42275000 5.99969000 -5.43498000 C -3.07475000 3.33169000 -7.25198000 C -0.88775000 6.90769000 -4.49298000 C -4.88775000 4.25569000 -5.97098000 C 0.92625000 5.98269000 -5.77398000 H -2.59675000 7.64169000 -3.41198000 H -1.36475000 2.59769000 -8.33498000 H -3.76675000 2.63569000 -7.72698000 H -0.19475000 7.60369000 -4.01998000 C 2.82625000 5.04469000 -7.08798000 H -7.30988000 4.44716000 -5.21720000 H -7.20400000 6.16044000 -4.84842000 H -6.88916000 4.98370000 -3.61170000 H 2.99715000 4.28690000 -7.82380000 H 3.42486000 4.86039000 -6.22046000 H 3.10130000 5.99628000 -7.49262000 C -4.87275000 5.22369000 1.79702000 C -2.54975000 6.13069000 1.76502000 C 2.05425000 4.32669000 -1.75198000 N -3.48275000 5.22569000 1.25902000 N 2.98825000 5.23169000 -1.24498000 O -2.87975000 6.91869000 2.65102000 O 2.38525000 3.53869000 -2.63698000 C -1.25475000 6.12869000 1.26102000 C 0.75925000 4.32869000 -1.24798000 O -3.96975000 3.53169000 -0.17898000 O 3.47625000 6.92569000 0.19102000 C -0.31675000 7.02569000 1.75802000 C -0.17775000 3.43269000 -1.74498000 C -0.89575000 5.22669000 0.25802000 C 0.40225000 5.22869000 -0.24398000 C -1.83475000 4.32569000 -0.24398000 C 1.34025000 6.13069000 0.25802000 C -1.47375000 3.43169000 -1.24398000 C 0.97925000 7.02669000 1.25602000 C -3.13175000 4.32069000 0.25402000 C 2.63825000 6.13569000 -0.23998000 H -0.59675000 7.72769000 2.54202000 H 0.10325000 2.72969000 -2.52898000 H -2.20775000 2.72669000 -1.63498000 H 1.71425000 7.73069000 1.64702000 C 4.37825000 5.23369000 -1.78198000 H -5.44763000 4.47144000 1.29848000 H -5.32361000 6.18463000 1.66201000 H -4.84412000 5.00784000 2.84463000 H 4.46971000 4.48319000 -2.53913000 H 5.07983000 5.05296000 -0.99457000 H 4.58889000 6.19183000 -2.20918000 $(NDI)_4$ C -6.86775000 0.17369000 -4.77498000 C -4.52875000 1.01069000 -4.55398000 C 0.42825000 -1.16131000 -7.29798000 N -5.41975000 0.09869000 -5.12098000 N 1.32025000 -0.24931000 -6.73098000 O -4.94375000 1.86769000 -3.77498000 O 0.84325000 -2.01831000 -8.07698000 C -3.17975000 0.93769000 -4.87998000 C -0.92075000 -1.08731000 -6.97298000 O -5.77675000 -1.67531000 -6.49598000 O 1.67625000 1.52569000 -5.35598000 C -2.28275000 1.83969000 -4.32098000 C -1.81675000 -1.98931000 -7.53098000 C -2.72475000 -0.04031000 -5.76398000 C -1.37375000 -0.11031000 -6.08698000 C -3.62275000 -0.94831000 -6.32698000 C -0.47775000 0.79769000 -5.52398000 C -3.16675000 -1.92031000 -7.20798000 C -0.93275000 1.77069000 -4.64398000 C -4.97275000 -0.88231000 -6.00798000 C 0.87425000 0.73169000 -5.84298000 H -2.63875000 2.60469000 -3.63098000 H -1.46075000 -2.75531000 -8.22298000 H -3.86875000 -2.62931000 -7.64798000 H -0.23075000 2.47869000 -4.20498000 C 2.76725000 -0.32431000 -7.07498000 H -7.39972000 -0.59482000 -5.29584000 H -7.26062000 1.13531000 -5.03159000 H -6.98544000 0.03062000 -3.72114000 H 2.92971000 -1.12780000 -7.76266000 H 3.35125000 -0.47005000 -6.19033000 H 3.06845000 0.59548000 -7.53123000 C -4.99075000 0.21169000 1.70002000 C -2.64975000 1.07069000 1.63802000 C 1.95825000 -1.05231000 -1.69098000 N -3.59475000 0.15169000 1.18002000 N 2.90325000 -0.13331000 -1.23298000 O -2.97475000 1.92169000 2.46402000 O 2.28325000 -1.90331000 -2.51698000 C -1.34975000 1.00969000 1.15102000 C 0.65625000 -0.99131000 -1.20498000 O -4.09975000 -1.62431000 -0.14698000 O 3.40825000 1.64169000 0.09402000 C -0.39975000 1.91969000 1.60102000 C -0.29175000 -1.90031000 -1.65398000 C -0.99775000 0.03669000 0.21502000 C 0.30625000 -0.02031000 -0.26798000 C -1.94775000 -0.87731000 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