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0.7347 0.6874 0.6578 0.5858 0.5750 0.4148 0.7493 0.7478 0.7220 0.7373 0.7309 0.7485 0.5167 0.6865 0.3854 0.1963 0.0355 0.0281 0.7457 0.1631 0.1318 0.1044 0.6174 0.6175 0.4843 0.2097 0.5474 0.7424 0.7481 0.3985 0.4796 0.3862 0.4231 0.1439 0.8409 0.8560 0.8142 0.7557 0.7836 0.6605 0.8529 0.3924 0.3413 0.6611 0.7635 0.8115 0.7832 0.4639 0.7454 0.7735 0.4494 0.1969 0.0972 0.1824 0.2443 0.8402 0.0470 0.6968 0.8533 0.4443 0.7930 0.8570 0.8049 0.5933 0.6578 0.6193 0.6892 0.8062 0.7813 0.8570 0.7111 0.8240 0.8533 0.7834 0.7982 0.7435 0.5289 0.8566 0.7265 0.8337 0.7608 0.8546 0.8545 0.7964 0.8471 0.8147 0.7936 0.7388 0.7301 0.5864 0.8567 0.8557 0.8385 0.8488 0.8446 0.8562 0.6814 0.8141 0.5564 0.3281 0.0686 0.0546 0.8543 0.2805 0.2329 0.1890 0.7634 0.7636 0.6526 0.3467 0.7075 0.8522 0.8559 0.5699 0.6483 0.5572 0.5946 0.2517 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 1282.12090 2048.97279 2431.90928 0.99995 -0.00039 0.00983 0.00033 0.99998 0.00558 -0.00983 -0.00558 0.99994 1 0.06756 0.04227 0.03562 1.40762 0.88080 0.74211 169.92 200.11 277.19 301.78 317.66 361.54 390.05 421.12 490.51 529.92 561.74 638.72 674.77 722.91 753.18 796.13 858.08 934.19 1033.16 1101.01 1132.64 1246.03 1283.98 1327.13 1339.49 1383.42 1430.99 1467.83 1499.98 1517.86 1528.01 1552.32 1577.86 1598.17 1622.89 1682.01 1693.41 1731.52 1779.77 1808.26 1823.11 1841.37 1896.97 1941.30 1961.31 2000.67 2065.95 2096.62 2126.89 2134.07 2141.85 2177.48 2197.06 2244.36 2261.34 2271.09 2343.88 2357.84 2359.31 2363.01 2366.58 2383.69 2391.67 2398.64 2639.20 2712.20 4600.58 4606.73 4614.99 4618.31 4626.41 4637.95 4676.25 4682.75 4685.09 4695.52 4697.05 4714.55 4717.56 4731.19 4741.73 4832.73 4840.30 4882.58 0.291089 0.301774 0.302718 0.255984 -464.557996 -464.547311 -464.546367 -464.593100 1.567433D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CC(C)C12CCC(C=C1)C=C2C RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 31.664543 23.810237 18.385494 24.021719 8 6 8 |36.858105| |12.377285|36.858105| |7.624280|12.406272|36.858105| |7.419639|12.291758|7.364606|36.858105| |4.799219|7.310213|6.349908|12.111444|36.858105| |3.722787|4.815608|4.270560|7.448854|12.303836|36.858105| |3.898991|4.611704|3.829281|7.376499|7.554175|12.223408|36.858105| |4.509266|5.070048|4.290965|7.914516|6.719381|7.770077|12.585347|36.858105| |6.357982|7.424931|5.892960|12.469813|7.777572|6.714040|8.026129|14.465490|36.858105| |4.344208|5.057376|3.830432|7.942156|6.762312|7.827601|12.588322|7.739704|6.839858|36.858105| |5.885094|7.333272|4.820078|12.303481|7.781592|6.706223|7.940814|6.738330|7.642691|14.420312|36.858105| |5.594186|6.289338|4.233130|7.072186|5.310225|4.570384|4.973546|4.436158|4.988362|7.666769|12.636097|36.858105| |17.541512|8.782649|6.763798|5.462210|3.998221|3.158908|3.227218|3.592462|4.690774|3.593216|4.679102|4.870703|0.500000| |17.591562|8.664665|5.505003|6.985809|4.464297|3.671710|4.075215|4.632278|6.181182|4.822105|6.617399|6.601822|0.301736|0.500000| |17.554394|8.732498|7.158612|6.398392|4.402160|3.541025|3.751826|4.629897|6.632022|3.929930|4.917777|4.417209|0.302992|0.303132|0.500000| |8.918026|17.541168|8.991533|8.907620|6.557134|4.442180|4.150778|4.209478|5.497666|4.806747|7.069111|7.213190|0.222437|0.203080|0.174245|0.500000| |6.693247|8.717739|17.533927|6.741373|5.925980|4.256153|3.885577|4.645603|6.501660|3.680601|4.396984|3.711462|0.158547|0.140018|0.204494|0.174070|0.500000| |5.513021|8.698047|17.585162|6.531614|6.919121|4.484951|3.747753|3.977994|5.083390|3.689784|4.504118|3.977012|0.141652|0.122071|0.142235|0.218051|0.301553|0.500000| |7.237085|8.815911|17.540535|5.421610|4.711327|3.445957|3.178063|3.521712|4.595660|3.245802|4.015182|3.779854|0.209676|0.143424|0.190086|0.212141|0.302235|0.302827|0.500000| |4.423564|6.721617|5.877069|8.708706|17.537038|8.715278|5.829529|4.971642|5.589720|5.942525|7.078248|5.545872|0.107395|0.114793|0.108766|0.194737|0.141193|0.191208|0.127315|0.500000| |4.533533|6.726970|7.207101|8.706232|17.607913|8.789682|5.864609|5.936120|7.046553|5.005901|5.584848|4.207633|0.107081|0.112154|0.121054|0.160931|0.199920|0.235901|0.143032|0.303267|0.500000| |3.261584|4.129567|3.675915|5.785156|8.717829|17.562444|8.755534|5.595157|4.977861|7.111319|5.941458|4.434700|0.079148|0.090474|0.084817|0.112139|0.098939|0.109438|0.085179|0.227699|0.183004|0.500000| |3.308191|4.138322|3.955849|5.782528|8.731326|17.556270|8.733171|7.032371|5.908541|5.612029|4.962003|3.653145|0.079129|0.089178|0.090350|0.104596|0.114283|0.116630|0.089696|0.182495|0.230479|0.302842|0.500000| |3.223882|3.655341|3.158387|5.198652|5.474592|8.669044|17.593140|8.753274|5.762913|8.763241|5.731515|4.098352|0.076268|0.094117|0.087399|0.093622|0.089673|0.086677|0.074943|0.127172|0.127771|0.210138|0.209289|0.500000| |3.829904|4.071845|3.642291|5.547024|5.002222|5.850329|8.384884|17.712724|8.988419|5.692501|4.953139|3.609099|0.087387|0.109251|0.113205|0.095838|0.112157|0.094124|0.085832|0.109364|0.131518|0.126461|0.163644|0.211406|0.500000| |6.824087|6.958640|6.134465|8.364766|5.848708|5.002919|5.605757|9.035506|17.733104|5.007222|5.636493|4.202223|0.139151|0.173449|0.231061|0.139826|0.207667|0.138455|0.137027|0.126243|0.163646|0.109483|0.131164|0.124402|0.210336|0.500000| |3.651864|4.054448|3.187390|5.556849|5.046656|5.926727|8.420446|5.685128|4.996123|17.699929|9.009099|6.912337|0.087161|0.114108|0.092194|0.111253|0.084908|0.086137|0.077449|0.132335|0.110286|0.167248|0.127473|0.212840|0.129514|0.110181|0.500000| |4.343858|4.650356|3.421846|5.325271|4.398036|4.139771|4.657257|3.994663|4.191613|7.344623|8.924698|17.571754|0.108352|0.142343|0.100795|0.142560|0.085856|0.090931|0.086409|0.127349|0.098942|0.116131|0.093262|0.112408|0.093105|0.099312|0.219298|0.500000| |6.686322|6.437847|4.265992|6.266903|4.498205|3.832724|4.214409|4.076812|4.754711|5.865203|8.753919|17.578429|0.165138|0.243686|0.139406|0.201538|0.103833|0.106782|0.109797|0.126685|0.104795|0.100942|0.088747|0.098487|0.094673|0.117592|0.148636|0.302139|0.500000| |5.113489|6.225284|4.373084|6.368309|5.359232|4.392972|4.353779|3.859786|4.360926|6.023453|8.839791|17.522123|0.130819|0.152674|0.112123|0.226646|0.102634|0.118806|0.109600|0.171363|0.119169|0.122341|0.098468|0.101222|0.088513|0.104328|0.152983|0.302234|0.303170|0.500000| 464.643351 -2584.229626 972.393454 -68.850312 -1216.043133 751.194046 -464.849087 2.000443 BCFB000000000002 4178351EFFFFFFFE 411136D777777776 40C0800000000001 3BD79CA100000000 4133AEC4FFFFFFFF