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0.6531 0.5408 0.6433 0.6848 0.7172 0.7382 0.7400 0.7492 0.7499 0.7462 0.5687 0.5957 0.6842 0.3076 0.3009 0.6838 0.2790 0.1854 0.0421 0.0594 0.1417 0.1986 0.1594 0.4022 0.6972 0.4392 0.7491 0.6462 0.5121 0.6782 0.2838 0.2552 0.2333 0.8148 0.8364 0.8560 0.8559 0.8395 0.8357 0.7295 0.3075 0.3115 0.7547 0.2367 0.5167 0.7662 0.8564 0.6506 0.8094 0.7382 0.8403 0.5290 0.6835 0.8552 0.8549 0.0418 0.4168 0.1874 0.8401 0.8247 0.7607 0.3817 0.7592 0.8488 0.6058 0.6357 0.5132 0.7912 0.8374 0.8054 0.8344 0.8021 0.8537 0.8546 0.8239 0.8557 0.7806 0.8571 0.7916 0.8213 0.8236 0.8311 0.8354 0.4923 0.7901 0.7019 0.7830 0.8129 0.8353 0.8494 0.8506 0.8566 0.8571 0.8546 0.7251 0.7466 0.8125 0.4705 0.4626 0.8122 0.4363 0.3128 0.0807 0.1122 0.2483 0.3314 0.2750 0.5737 0.8216 0.6104 0.8566 0.7851 0.6774 0.8082 0.4421 0.4066 0.3783 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 844.07326 5019.38556 5457.19570 0.99998 0.00574 0.00308 -0.00576 0.99997 0.00493 -0.00305 -0.00494 0.99998 1 0.10261 0.01726 0.01587 2.13813 0.35955 0.33071 50.16 77.10 94.77 130.51 212.07 281.16 304.10 349.54 380.05 439.70 512.46 519.54 562.61 581.58 680.25 744.78 754.33 865.50 889.87 1028.53 1137.14 1151.42 1174.57 1190.18 1252.23 1325.72 1375.71 1426.42 1449.94 1471.81 1493.33 1564.16 1580.27 1603.01 1608.85 1663.46 1694.26 1698.73 1750.67 1807.15 1827.64 1914.01 1927.78 1942.34 2013.68 2028.25 2045.75 2068.29 2102.18 2124.05 2161.10 2181.90 2197.70 2210.75 2256.02 2260.23 2339.35 2341.83 2353.57 2361.30 2363.05 2363.76 2372.01 2384.23 2758.59 3469.30 4566.61 4584.20 4600.11 4602.85 4610.11 4614.15 4624.80 4627.11 4663.56 4671.84 4676.13 4682.45 4690.49 4699.94 4708.52 4709.95 4751.83 5271.95 0.287551 0.300084 0.301028 0.247749 -464.535326 -464.522793 -464.521849 -464.575128 1.786986D-04 MUNgauss RevisionA2.1 retrievium 25-Mar-2022 GDB_13 Smiles: CC1CC(CC1C)=CCCC#C RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 21.292435 14.068214 52.444994 25.045100 5 6 5 |36.858105| |12.436053|36.858105| |7.498922|12.382086|36.858105| |6.012741|7.870874|12.529459|36.858105| |6.021669|7.820872|7.736238|12.509419|36.858105| |7.363224|12.320929|7.964159|7.844596|12.361453|36.858105| |6.213798|7.285254|4.985441|5.019781|7.396497|12.486201|36.858105| |4.525482|5.188932|7.559546|14.422819|7.476849|5.122186|3.793937|36.858105| |3.579618|3.890887|4.829990|7.546083|6.078532|4.146059|3.354864|12.651020|36.858105| |2.874007|3.192404|3.925323|5.345725|4.540550|3.414469|2.827120|7.554318|12.370750|36.858105| |2.445836|2.635816|3.059177|3.933251|3.649498|2.848837|2.482243|4.968782|7.600733|12.943550|36.858105| |2.168364|2.298173|2.588546|3.209277|3.086234|2.485589|2.232569|3.845361|5.377298|7.163838|16.042521|36.858105| |17.543157|8.813231|6.818991|5.157540|4.714345|5.418300|4.643110|4.165750|3.282022|2.690452|2.294811|2.041356|0.500000| |17.561241|8.738444|5.454643|4.678584|5.102522|6.576024|6.751832|3.681527|3.080149|2.536039|2.212862|1.992883|0.302376|0.500000| |17.538878|8.718924|6.810360|6.534269|6.587737|6.701210|5.777206|5.069748|4.078052|3.127017|2.668008|2.359495|0.302298|0.301493|0.500000| |8.919291|17.530976|8.753375|5.689415|5.648617|8.762691|6.357945|4.161074|3.246682|2.790370|2.341866|2.066012|0.214003|0.213367|0.173112|0.500000| |5.531456|8.819179|17.499784|8.880411|6.333016|6.857822|4.476616|6.356413|4.340391|3.816778|2.968656|2.513766|0.145212|0.123361|0.137798|0.222706|0.500000| |7.097400|8.632283|17.562151|8.732516|5.679580|5.659367|4.061368|6.892012|4.485017|3.673997|2.898772|2.470920|0.209825|0.141955|0.182374|0.195604|0.302506|0.500000| |4.509559|5.670176|5.840140|8.719406|17.552076|8.700424|6.308018|6.572767|6.135325|4.933584|4.012347|3.378812|0.103561|0.112035|0.133636|0.126909|0.149390|0.125775|0.500000| |6.065947|6.486730|6.035628|8.831724|17.517076|8.755473|7.086095|6.535865|5.934935|4.239784|3.576751|3.089954|0.130043|0.147175|0.206781|0.133875|0.135408|0.137288|0.303581|0.500000| |5.490675|8.967427|7.145650|6.722394|8.918450|17.493978|8.961830|4.685891|3.845245|3.355614|2.792205|2.435359|0.123928|0.140118|0.137316|0.224521|0.203221|0.142157|0.223669|0.175258|0.500000| |6.738136|6.494808|4.584821|4.741939|6.723683|8.753673|17.554627|3.702420|3.336553|2.747031|2.445204|2.216584|0.136117|0.217614|0.187215|0.152172|0.110052|0.108641|0.154348|0.209798|0.173708|0.500000| |5.762899|6.644673|4.475456|4.178468|5.418826|8.777218|17.534841|3.258458|2.868900|2.484189|2.197251|1.992764|0.125526|0.187069|0.138633|0.185472|0.115744|0.104397|0.133126|0.142284|0.212567|0.301329|0.500000| |4.646690|5.384938|4.190837|4.464465|6.679591|8.812802|17.538327|3.529486|3.268444|2.819990|2.522116|2.288567|0.102705|0.136269|0.125922|0.134955|0.108723|0.096214|0.182183|0.178746|0.216778|0.302229|0.301882|0.500000| |4.154901|4.648571|7.011762|9.226223|5.440400|4.264593|3.258570|17.629035|8.669683|6.650197|4.514896|3.557348|0.112488|0.093980|0.125394|0.108266|0.171944|0.204830|0.135275|0.135875|0.111366|0.088533|0.080459|0.083754|0.500000| |3.378382|3.476385|4.187183|5.896316|4.894360|3.568948|3.004893|8.925910|17.524386|8.871233|7.012468|5.342520|0.087875|0.081301|0.109017|0.081521|0.103190|0.113946|0.131869|0.141903|0.090748|0.085233|0.072387|0.080708|0.209838|0.500000| |3.628609|3.929324|4.537169|7.108253|7.026755|4.482252|3.723918|8.874036|17.585031|8.849001|6.951042|5.298642|0.089599|0.088581|0.116168|0.090414|0.112739|0.112844|0.211135|0.202821|0.113506|0.103622|0.086128|0.103268|0.171737|0.303874|0.500000| |2.863557|3.300564|4.049085|5.440517|4.781759|3.637614|2.970105|6.887777|8.815414|17.552935|9.091526|5.978490|0.073799|0.070628|0.084608|0.080962|0.113846|0.101606|0.152870|0.117831|0.102907|0.078168|0.072551|0.083420|0.165009|0.173818|0.211993|0.500000| |2.742245|3.027676|3.812178|4.857426|3.923887|3.103809|2.568799|6.953314|8.801594|17.541285|9.104036|5.983295|0.073018|0.066897|0.081885|0.074623|0.104583|0.102902|0.113496|0.101443|0.085284|0.069386|0.063859|0.070184|0.199646|0.211266|0.173517|0.303866|0.500000| |1.961874|2.057005|2.273116|2.746733|2.690007|2.220295|2.035467|3.189089|4.206409|5.126612|8.488595|18.027458|0.051480|0.050651|0.059078|0.051842|0.061402|0.060586|0.081261|0.075605|0.060459|0.056413|0.050866|0.058230|0.082915|0.118788|0.117940|0.125952|0.126036|0.500000| 464.582454 -2410.711355 885.437301 -68.789222 -1129.480822 664.657944 -464.822878 2.000518 400FFFFFFFFFFFF4 417A48A78FFFFFFB 4112B0D22D82D82A 4080280000000000 BFF0000000000000 40BA480000000000