Version2.5 2023-01-06T18:46:06Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 28-Dec-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1(N)C2C3CCCC2C3C1N RHF 6-31G(d) (6D,7F) CC1(N)C2C3CCCC2C3C1N C1[X(C10H18N2)] 84 C1 216 CC1(N)C2C3CCCC2C3C1N NC1C2C3C(C1(C)N)C2CCC3 CC1(N)C(N)C2C3CCCC2C13 InChIKey=ZZRXJKKFUPWJGB-UHFFFAOYSA-N InChI=1S/C10H18N2/c1-10(12)8-5-3-2-4-6(8)7(5)9(10)11/h5-9H,2-4,11-12H2,1H3 InChI=1/C10H18N2/c1-10(12)8-5-3-2-4-6(8)7(5)9(10)11/h5-9H,2-4,11-12H2,1H3 CC1(N)C2C3CCCC2C3C1N C01[X(C10H18N2)] 84 C1 216 CC1(N)C2C3CCCC2C3C1N N[C@@H]1[C@@H]2[C@@H]3[C@H]([C@@]1(C)N)[C@H]2CCC3 C[C@]1(N)[C@H](N)C2[C@@H]3CCC[C@H]2C13 InChIKey=ZZRXJKKFUPWJGB-WHSUVHHGSA-N InChI=1S/C10H18N2/c1-10(12)8-5-3-2-4-6(8)7(5)9(10)11/h5-9H,2-4,11-12H2,1H3/t5-,6+,7-,8+,9-,10-/m1/s1 InChI=1/C10H18N2/c1-10(12)8-5-3-2-4-6(8)7(5)9(10)11/h5-9H,2-4,11-12H2,1H3/t5-,6+,7-,8+,9-,10-/m1/s1 4.977242278378D+02 -2.749703308512D+03 793.8825198424 -498.0066685 1-A 1949.3319 46 170 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7.2326 30.4893 0.8308 0.4188 0.1031 0.1812 0.4114 0.1870 0.0900 0.3337 0.5913 0.9994 0.6855 0.5969 0.4900 1.3501 2.8110 1.9533 2.1360 0.3274 2.8093 2.4633 9.8333 2.9599 5.4935 7.6217 3.5750 3.6271 1.5842 3.8316 0.6602 5.0351 2.8855 6.2438 2.4593 6.1533 3.2299 2.2655 13.7215 11.0699 7.3356 8.3674 9.9328 9.4430 6.0498 3.1207 2.8602 3.3625 1.3190 6.1759 13.4078 0.4506 9.4915 5.5614 1.7165 0.6390 4.9241 3.8143 0.1644 2.2908 0.5909 1.9267 2.1410 2.3152 0.5847 16.4456 16.2703 11.6229 11.4557 4.5893 12.0085 5.5263 63.6772 87.9653 35.8051 94.4116 63.8571 100.3865 134.4408 37.8829 93.6043 129.0165 98.5271 26.0239 119.9994 54.6069 108.0370 117.6078 72.8393 77.6492 0.7485 0.7446 0.6633 0.6820 0.7287 0.7292 0.7492 0.7492 0.5616 0.5638 0.2179 0.2810 0.1628 0.4569 0.7477 0.7123 0.0239 0.4303 0.0417 0.1072 0.7434 0.0509 0.5945 0.2386 0.7442 0.6000 0.7438 0.5184 0.5353 0.7452 0.1882 0.4128 0.4117 0.7283 0.7488 0.6928 0.6490 0.3059 0.6044 0.6363 0.4758 0.7450 0.5803 0.7264 0.7116 0.6598 0.6936 0.7202 0.7425 0.7402 0.7303 0.7495 0.6942 0.7398 0.7465 0.5968 0.4910 0.3186 0.5998 0.7494 0.7345 0.7500 0.7499 0.4269 0.7354 0.3910 0.4083 0.1815 0.7284 0.0483 0.4109 0.7170 0.0486 0.6559 0.7488 0.2232 0.7143 0.7474 0.0845 0.4420 0.1296 0.1265 0.7459 0.7487 0.8561 0.8536 0.7976 0.8110 0.8431 0.8434 0.8566 0.8566 0.7193 0.7211 0.3579 0.4388 0.2800 0.6272 0.8556 0.8320 0.0466 0.6017 0.0801 0.1937 0.8528 0.0969 0.7457 0.3853 0.8534 0.7500 0.8531 0.6828 0.6973 0.8540 0.3167 0.5844 0.5833 0.8428 0.8564 0.8185 0.7871 0.4685 0.7535 0.7777 0.6448 0.8539 0.7345 0.8415 0.8315 0.7950 0.8191 0.8373 0.8522 0.8507 0.8441 0.8568 0.8195 0.8504 0.8549 0.7475 0.6586 0.4833 0.7499 0.8567 0.8469 0.8571 0.8571 0.5984 0.8475 0.5622 0.5799 0.3073 0.8429 0.0921 0.5825 0.8351 0.0927 0.7922 0.8564 0.3650 0.8333 0.8554 0.1559 0.6130 0.2295 0.2246 0.8545 0.8563 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 7 6 6 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 1071.89222 2334.94170 2563.40394 0.99998 0.00025 -0.00609 -0.00018 0.99993 0.01147 0.00609 -0.01147 0.99992 1 0.08080 0.03709 0.03379 1.68370 0.77293 0.70404 215.71 271.07 298.30 333.05 369.94 384.43 403.52 432.73 447.88 516.09 554.96 656.49 703.58 730.19 825.90 849.34 922.10 1009.76 1185.42 1231.10 1295.37 1338.93 1358.81 1380.15 1429.77 1434.67 1449.13 1464.28 1493.44 1515.54 1535.73 1539.46 1619.34 1662.63 1687.53 1701.98 1724.93 1739.75 1756.71 1773.88 1853.01 1883.13 1888.83 1936.30 1947.96 1973.62 1977.20 2015.99 2039.77 2084.33 2098.55 2123.72 2153.61 2172.01 2179.67 2206.16 2213.83 2251.94 2259.00 2357.71 2358.51 2363.01 2369.27 2393.58 2632.25 2644.96 4565.60 4586.60 4587.31 4592.17 4603.54 4634.91 4639.43 4644.46 4656.26 4663.09 4673.65 4730.69 4734.66 4781.86 5328.80 5354.80 5445.87 5468.80 0.295011 0.305191 0.306136 0.260508 -497.711658 -497.701477 -497.700533 -497.746160 1.530337D-04 MUNgauss RevisionA2.1 retrievium 06-Jan-2023 GDB_13 Smiles: CC1(N)C2C3CCCC2C3C1N RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 21.171137 34.315066 17.988351 23.554476 9 6 9 |36.858105| |12.427594|36.858105| |7.714731|13.005717|53.358707| |7.427133|12.364262|10.541343|36.858105| |6.141001|7.839171|6.980225|12.285172|36.858105| |4.242194|4.951564|5.198961|7.386048|12.438049|36.858105| |3.483520|4.272551|4.896945|6.106299|7.535780|12.432112|36.858105| |3.727780|4.961323|6.038767|7.382611|6.872237|7.562616|12.431758|36.858105| |4.982932|7.875787|8.959975|12.299533|8.991502|6.874797|7.536086|12.445274|36.858105| |5.395704|8.041511|7.739926|9.389914|12.269605|7.323862|6.772315|7.330553|12.270188|36.858105| |7.263748|12.106288|10.455951|8.122707|7.896271|4.957366|4.447384|4.963982|7.911707|12.416771|36.858105| |6.746117|7.485891|7.204157|5.574245|6.361753|4.322813|3.714618|3.791706|5.113133|7.705105|13.083188|53.358707| |17.517494|8.771672|9.535416|5.433482|4.753715|3.485836|2.978518|3.189499|4.163351|4.573453|6.486968|9.068014|0.500000| |17.636882|8.671373|7.569153|6.715169|6.733530|4.612583|3.578545|3.611656|4.613634|5.375399|6.624914|9.658561|0.302728|0.500000| |17.515806|8.846986|9.560712|6.725010|5.234271|3.939887|3.275242|3.533598|4.489526|4.454456|5.375357|6.644751|0.302197|0.300861|0.500000| |7.170077|9.328910|25.837660|5.701887|4.302720|3.281889|3.089331|3.661852|5.087661|4.827956|6.910005|7.189023|0.212977|0.144715|0.176756|0.500000| |7.146336|9.343573|25.835797|7.037512|4.602434|3.608014|3.384619|4.145254|5.635177|4.683666|5.668069|5.861407|0.176198|0.144182|0.212842|0.329300|0.500000| |6.580416|8.483967|9.099597|17.527916|8.252153|6.539392|5.486854|6.530545|8.254283|6.185725|5.639852|5.909549|0.135533|0.164935|0.193033|0.139970|0.196231|0.500000| |6.821704|7.168509|6.324382|8.435726|17.623593|8.801879|5.530438|4.948095|6.118122|8.466644|7.230770|9.660953|0.145687|0.243358|0.154878|0.113662|0.117187|0.182670|0.500000| |4.147635|4.587467|4.957741|6.853806|8.873549|17.504970|8.777458|6.401602|5.731885|5.511910|4.219314|5.082742|0.093733|0.124907|0.112619|0.086793|0.099448|0.196347|0.203217|0.500000| |3.765940|4.154180|4.437459|5.431759|8.827389|17.530901|8.828485|5.552145|5.171845|6.065027|4.370175|5.619746|0.088613|0.117627|0.096321|0.080393|0.085333|0.135541|0.222584|0.304011|0.500000| |3.005223|3.530737|4.199979|4.813438|5.513428|8.755352|17.543317|8.753877|5.514472|4.891323|3.563007|4.192331|0.072327|0.085764|0.080560|0.074638|0.082745|0.129862|0.123102|0.219583|0.201609|0.500000| |3.200606|3.892036|4.501414|5.053136|6.479937|8.892142|17.536318|8.889993|6.475284|6.741352|4.369625|5.116088|0.077995|0.091974|0.081955|0.080884|0.084753|0.122171|0.140863|0.175076|0.225277|0.304352|0.500000| |3.580512|4.595013|5.859168|6.846173|5.725137|6.399741|8.777527|17.505460|8.882007|5.513792|4.223058|4.508419|0.084828|0.095070|0.098312|0.097973|0.117860|0.195834|0.121241|0.173702|0.132958|0.219597|0.175069|0.500000| |3.196769|4.164531|5.361262|5.430169|5.172493|5.552233|8.827452|17.528676|8.826653|6.073523|4.378931|4.657572|0.078584|0.085619|0.084020|0.093182|0.101521|0.135372|0.111387|0.132971|0.125853|0.201511|0.225225|0.304034|0.500000| |4.602941|7.270753|10.257230|8.505490|6.125166|4.948534|5.517052|8.778115|17.619361|8.441826|7.260282|6.377673|0.112076|0.113411|0.116850|0.159945|0.172668|0.184026|0.131658|0.121509|0.111282|0.122920|0.140180|0.203719|0.221040|0.500000| |4.240319|5.612360|6.032759|6.178573|8.212384|6.411617|6.527596|6.422052|8.215278|17.549448|8.528043|9.213994|0.105158|0.120322|0.099701|0.110213|0.104182|0.129100|0.183266|0.132638|0.163666|0.133153|0.210477|0.132765|0.164106|0.182369|0.500000| |5.682694|8.731618|10.655340|6.253583|5.667919|4.066327|3.932121|4.593568|7.042548|8.795868|17.493114|12.216195|0.153633|0.138992|0.125809|0.210554|0.154436|0.131392|0.142714|0.098204|0.100820|0.089655|0.109435|0.109616|0.119499|0.212605|0.202032|0.500000| |6.672557|6.679656|7.111235|4.715469|4.930526|3.574057|3.141644|3.264668|4.293117|5.683652|9.328599|25.873106|0.211237|0.184006|0.134889|0.156503|0.118717|0.107287|0.151371|0.088943|0.094997|0.074314|0.087642|0.081427|0.083225|0.114843|0.141846|0.221413|0.500000| |4.988109|5.598569|5.916224|4.662292|5.547353|4.081554|3.632919|3.623552|4.655366|7.140051|9.398281|25.862626|0.137811|0.146721|0.108171|0.120695|0.100434|0.103396|0.165980|0.096162|0.112045|0.083935|0.106413|0.086559|0.093452|0.119479|0.203431|0.216898|0.329523|0.500000| 497.725085 -2749.706750 1031.902848 -71.810431 -1291.889248 793.882577 -498.006671 2.000566 4054000000000002 418578DF5FFFFFFC 411DDFD29BD37A6A 40FC854000000000 3C01B578C0000000 415BBF047FFFFFFF