Version2.6 2023-02-13T12:33:11Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 27-Jan-2023 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CCC1=NN(C)C(CC)(C1)C#C RHF 6-31G(d) (6D,7F) CCC1=NN(C)C(CC)(C1)C#C C1[X(C10H16N2)] 78 C1 212 CCC1=NN(C)C(CC)(C1)C#C CCC1=NN(C(C1)(CC)C#C)C CCC1=NN(C)C(CC)(C1)C#C InChIKey=IRDFCGXJAWDNED-UHFFFAOYSA-N InChI=1S/C10H16N2/c1-5-9-8-10(6-2,7-3)12(4)11-9/h2H,5,7-8H2,1,3-4H3 InChI=1/C10H16N2/c1-5-9-8-10(6-2,7-3)12(4)11-9/h2H,5,7-8H2,1,3-4H3 CCC1=NN(C)C(CC)(C1)C#C C01[X(C10H16N2)] 78 C1 212 CCC1=NN(C)C(CC)(C1)C#C CC[C@H]1NN(C(C1)(CC)CC)C CC[C@@H]1CC(CC)(CC)N(C)N1 InChIKey=OBTFDNFKDWOCBQ-SECBINFHSA-N InChI=1S/C10H22N2/c1-5-9-8-10(6-2,7-3)12(4)11-9/h9,11H,5-8H2,1-4H3/t9-/m1/s1 InChI=1/C10H22N2/c1-5-9-8-10(6-2,7-3)12(4)11-9/h9,11H,5-8H2,1-4H3/t9-/m1/s1 4.964008129290D+02 -2.601595880903D+03 721.7801926003 -496.7889312 1-A 2254.7941 45 167 212 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0.8523 0.8568 0.8570 0.6473 0.8075 0.5315 0.8439 0.4930 0.8429 0.6828 0.4483 0.2561 0.6650 0.4072 0.2233 0.8564 0.7943 0.8195 0.8347 0.4641 0.4950 0.5562 0.8552 0.8426 0.6408 0.5082 0.7036 0.5462 0.7458 0.7753 0.6920 0.7544 0.8571 0.8431 0.7484 0.8449 0.8571 0.8550 0.5425 0.6108 0.8379 0.8404 0.6395 0.8283 0.8411 0.8435 0.8543 0.8481 0.8563 0.8546 0.6313 0.8132 0.8571 0.4468 0.4104 0.2785 0.1129 0.8489 0.6841 0.1105 0.1089 0.1073 0.8487 0.8551 0.5498 0.8417 0.7455 0.8568 0.8504 0.8075 0.4118 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 6 6 6 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 14.00307 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 1376.24397 2725.06643 2955.72981 0.99973 -0.02175 -0.00796 0.02106 0.99673 -0.07800 0.00963 0.07781 0.99692 1 0.06294 0.03178 0.02930 1.31135 0.66227 0.61059 71.50 119.82 138.40 221.05 231.28 248.30 266.83 315.81 346.88 387.99 433.20 445.21 520.14 605.21 655.58 698.71 778.82 827.60 912.71 953.48 1011.77 1111.70 1156.04 1183.22 1210.75 1224.10 1364.30 1391.50 1489.41 1520.30 1548.57 1586.32 1597.53 1697.11 1707.80 1783.04 1794.06 1805.26 1835.43 1862.19 1925.33 1985.60 2014.71 2034.25 2089.53 2126.04 2185.60 2229.00 2255.31 2262.69 2306.02 2338.36 2345.20 2356.77 2357.48 2357.62 2366.52 2370.63 2381.80 2385.40 2778.91 3451.70 4579.69 4608.58 4613.09 4619.45 4628.67 4630.75 4653.31 4670.62 4702.83 4716.16 4719.00 4734.59 4743.96 4751.59 4766.04 5268.65 0.261848 0.274459 0.275403 0.223274 -496.527083 -496.514472 -496.513528 -496.565657 1.748415D-04 MUNgauss RevisionA2.1 retrievium 13-Feb-2023 GDB_13 Smiles: CCC1=NN(C)C(CC)(C1)C#C RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 22.991481 20.119179 36.350893 25.619113 5 6 7 3 2 |36.858105| |12.484145|36.858105| |7.490272|12.696496|36.858105| |6.683316|7.826784|15.180911|53.358707| |4.498277|5.260587|8.775280|18.624998|53.358707| |3.769262|4.015704|5.596655|11.026950|17.938120|36.858105| |3.946062|5.021262|8.127272|11.147382|17.632718|7.577811|36.858105| |3.070191|3.722676|5.151916|7.111025|10.376225|5.860948|12.358355|36.858105| |2.949127|3.499048|4.617382|6.413791|8.625733|4.937894|7.336819|12.469293|36.858105| |4.792687|7.183069|12.614585|11.251354|11.201900|5.194700|12.344124|7.309871|5.962221|36.858105| |3.568363|4.363991|6.135456|8.368832|10.558114|6.572202|12.776517|7.747437|4.931273|7.731399|36.858105| |3.172810|3.729346|4.729919|6.433407|7.374513|5.215889|7.112597|5.482569|3.845892|5.453884|16.041694|36.858105| |17.584822|8.799738|6.774018|9.174188|6.202505|4.025400|3.923809|3.012664|2.816812|4.463065|3.720887|3.380691|0.500000| |17.552867|8.835320|5.490845|6.613430|4.895522|3.105346|3.288492|2.660772|2.578273|3.974493|3.046855|2.780493|0.300838|0.500000| |17.586398|8.797328|6.763421|9.182590|6.248429|3.871886|3.824092|3.056038|3.039552|4.476160|3.335194|2.930166|0.302540|0.300777|0.500000| |8.829327|17.490580|9.022769|8.302120|6.223350|3.508057|4.499744|3.562973|3.505540|6.604994|3.799696|3.258425|0.172854|0.213222|0.210287|0.500000| |8.828560|17.502290|9.026091|8.280332|6.169041|3.615374|4.656598|3.491829|3.175297|6.553701|4.390318|3.904254|0.210037|0.213495|0.172845|0.305207|0.500000| |3.821010|3.836260|5.031561|10.096337|12.603577|17.619338|5.600100|4.639218|4.318788|4.389572|4.848030|4.075493|0.113681|0.087385|0.113608|0.094022|0.093954|0.500000| |3.139250|3.380623|4.526170|7.911938|12.508594|17.591285|6.915693|6.434330|5.367671|4.596513|6.114869|4.981237|0.091287|0.074007|0.089585|0.084858|0.086193|0.301425|0.500000| |3.727041|3.914537|5.226178|9.646931|12.219447|17.526835|6.630892|4.993439|4.051991|4.782768|7.058879|6.082147|0.115270|0.086014|0.102589|0.092754|0.101588|0.299856|0.299924|0.500000| |2.829678|3.472230|4.546713|5.895567|7.606902|4.529690|8.908018|17.538872|8.828612|6.710677|7.152719|5.463990|0.076829|0.069521|0.076873|0.093740|0.093581|0.103293|0.134762|0.114638|0.500000| |2.777494|3.228909|4.305735|6.283424|9.235911|6.243100|8.892402|17.554538|8.885813|5.427527|7.277632|5.556224|0.077377|0.067297|0.077126|0.084711|0.084959|0.134144|0.216409|0.148867|0.305359|0.500000| |2.525323|2.925331|3.662872|5.082147|6.502334|4.100585|5.419899|8.860558|17.546352|4.548666|4.135655|3.403966|0.067464|0.062502|0.072162|0.081887|0.075204|0.101866|0.128172|0.096555|0.212404|0.217287|0.500000| |3.075959|3.527173|4.671647|6.972887|9.646602|5.643426|6.693157|8.781722|17.600887|5.403643|4.554502|3.592350|0.081855|0.073858|0.090497|0.097202|0.086716|0.142967|0.170822|0.121323|0.172797|0.209574|0.300970|0.500000| |3.085557|3.762463|4.837232|6.277696|7.618738|4.214701|6.527846|8.721760|17.563259|6.444085|4.460287|3.532678|0.079742|0.075512|0.088275|0.109002|0.094067|0.105484|0.119965|0.099136|0.210554|0.172861|0.302851|0.302047|0.500000| |4.345534|6.242397|8.913012|8.931924|9.133178|4.468868|8.693647|7.055703|6.854123|17.548402|5.650537|4.285839|0.108339|0.103123|0.117640|0.182696|0.152734|0.109631|0.114432|0.110732|0.183463|0.141443|0.141737|0.166238|0.239349|0.500000| |4.370160|6.527780|8.716294|8.237553|8.018662|4.271257|8.647472|6.036965|4.819964|17.606770|7.485452|5.759924|0.114621|0.105170|0.108985|0.168348|0.191264|0.101322|0.107726|0.115601|0.174401|0.131375|0.109457|0.118743|0.144435|0.301598|0.500000| |2.837597|3.234735|3.854958|5.239135|5.747504|4.250935|5.099883|4.277443|3.197689|4.257245|8.487194|18.021926|0.084758|0.070577|0.072584|0.079270|0.095712|0.096792|0.114474|0.139441|0.121174|0.122965|0.080954|0.083704|0.082517|0.097262|0.127292|0.500000| 496.401266 -2601.598841 957.532591 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