Version2.6 2023-02-07T15:13:20Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 05-Jan-2023 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1C2C(CC1N)C2(N)C(N)=N RHF 6-31G(d) (6D,7F) CC1C2C(CC1N)C2(N)C(N)=N C1[X(C8H16N4)] 78 C1 212 CC1C2C(CC1N)C2(N)C(N)=N NC1CC2C(C1C)C2(N)C(=N)N CC1C(N)CC2C1C2(N)C(N)=N InChIKey=YLGLAAGZLPXYPZ-UHFFFAOYSA-N InChI=1S/C8H16N4/c1-3-5(9)2-4-6(3)8(4,12)7(10)11/h3-6H,2,9,12H2,1H3,(H3,10,11) InChI=1/C8H16N4/c1-3-5(9)2-4-6(3)8(4,12)7(10)11/h3-6H,2,9,12H2,1H3,(H3,10,11)/f/h10H,11H2 CC1C2C(CC1N)C2(N)C(N)=N C01[X(C8H16N4)] 78 C1 212 CC1C2C(CC1N)C2(N)C(N)=N N[C@@H]1C[C@@H]2[C@H]([C@@H]1C)[C@@]2(N)C(N)N C[C@@H]1[C@H](N)C[C@@H]2[C@H]1[C@@]2(N)C(N)N InChIKey=YYSNPWJWGDPMAM-HRJVDPJDSA-N InChI=1S/C8H18N4/c1-3-5(9)2-4-6(3)8(4,12)7(10)11/h3-7H,2,9-12H2,1H3/t3-,4-,5-,6+,8-/m1/s1 InChI=1/C8H18N4/c1-3-5(9)2-4-6(3)8(4,12)7(10)11/h3-7H,2,9-12H2,1H3/t3-,4-,5-,6+,8-/m1/s1 5.294531310549D+02 -2.765880662769D+03 763.7946821188 -530.0001545 1-A 2232.5721 46 166 212 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.55764 -15.55365 -15.53330 -15.50146 -11.29960 -11.26615 -11.24864 -11.22414 -11.22181 -11.22048 -11.21940 -11.20217 -1.26563 -1.21419 -1.18567 -1.13738 -1.10927 -1.02420 -0.98708 -0.88473 -0.86705 -0.78046 -0.75052 -0.73401 -0.70684 -0.69276 -0.67585 -0.66785 -0.64844 -0.61721 -0.58633 -0.58148 -0.55723 -0.55256 -0.53229 -0.52238 -0.49580 -0.48419 -0.47405 -0.45304 -0.43911 -0.41365 -0.40272 -0.37544 -0.36842 -0.34481 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.20495 0.20841 0.23750 0.24080 0.26282 0.27680 0.28122 0.28832 0.30611 0.31068 0.31474 0.32893 0.33344 0.34560 0.35110 0.36961 0.37539 0.39149 0.39356 0.42603 0.44125 0.45672 0.48777 0.49653 0.50759 0.51883 0.53153 0.53829 0.57946 0.65606 0.73489 0.75094 0.75980 0.76622 0.80619 0.81387 0.82346 0.83225 0.84147 0.85734 0.86918 0.88034 0.90255 0.91227 0.92961 0.93684 0.94337 0.97306 0.99978 1.00473 1.03186 1.03446 1.04659 1.06053 1.08103 1.09229 1.10231 1.11491 1.12135 1.14532 1.15633 1.16842 1.17518 1.18755 1.19667 1.20307 1.21057 1.21432 1.21647 1.22644 1.23562 1.24027 1.25529 1.25726 1.26995 1.27632 1.29351 1.30064 1.33243 1.35813 1.39887 1.42541 1.44647 1.51403 1.52742 1.56741 1.59635 1.63733 1.70801 1.73694 1.74645 1.77146 1.78727 1.80796 1.83893 1.87682 1.92697 1.95593 1.98458 2.01969 2.02639 2.06353 2.09664 2.11239 2.11424 2.14337 2.16996 2.19220 2.20113 2.23512 2.23937 2.27894 2.30958 2.34251 2.35822 2.36861 2.40813 2.42064 2.44474 2.46834 2.47568 2.51906 2.52697 2.56399 2.57385 2.61364 2.61709 2.65194 2.68738 2.69507 2.71428 2.75429 2.76876 2.78056 2.83386 2.85812 2.86749 2.88846 2.89373 2.91973 2.94192 2.98965 3.00612 3.02423 3.05270 3.07613 3.13166 3.13939 3.16774 3.17835 3.22149 3.28700 3.43417 3.46197 4.26054 4.26517 4.36362 4.42022 4.65080 4.69170 4.71165 4.80370 4.97013 5.06772 5.10733 5.18346
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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 6 6 6 7 6 7 6 7 7 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 14.00307 12.00000 14.00307 12.00000 14.00307 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
1022.19011 3055.23655 3104.34287 0.99998 0.00400 -0.00384 -0.00416 0.99908 -0.04278 0.00366 0.04279 0.99908 1 0.08473 0.02835 0.02790 1.76556 0.59070 0.58136 58.16 119.22 199.78 240.60 319.88 352.61 370.18 406.59 439.91 469.43 514.31 601.14 658.91 685.59 728.54 769.73 818.74 874.54 915.39 1047.38 1075.86 1122.30 1170.07 1261.04 1274.96 1312.20 1339.73 1360.30 1385.12 1444.73 1480.69 1541.91 1573.94 1621.27 1652.85 1681.80 1728.50 1746.04 1752.41 1780.79 1813.22 1855.11 1871.33 1943.24 1955.49 2019.68 2042.81 2059.24 2114.10 2134.56 2172.07 2210.26 2246.13 2260.73 2271.63 2357.32 2363.34 2367.15 2573.35 2628.63 2641.16 2697.42 4593.75 4607.26 4617.70 4653.18 4675.23 4698.81 4743.39 4856.47 4881.90 5343.71 5353.00 5429.93 5465.62 5493.20 5559.85 5664.20 0.267805 0.279341 0.280285 0.230613 -529.732349 -529.720814 -529.719870 -529.769541 1.665974D-04
MUNgauss RevisionA2.1 retrievium 07-Feb-2023 GDB_13 Smiles: CC1C2C(CC1N)C2(N)C(N)=N RHF 6-31G(d) (6D,10F) C1 168.137497 |X|Y|Z| 38.699999 19.624767 18.701241
24.217462 6 6 6
|36.858105| |12.472321|36.858105| |7.438285|12.430280|36.858105| |5.058971|7.770936|12.734919|36.858105| |4.981310|7.847012|7.817876|12.465011|36.858105| |7.323797|12.301555|7.863700|7.835973|12.309967|36.858105| |6.657404|7.707100|6.102666|6.040111|7.580610|13.083898|53.358707| |4.896835|7.230895|12.559647|12.611411|7.245398|5.783573|6.054862|36.858105| |4.338329|6.193316|7.339900|7.374917|6.211966|5.135996|5.195342|13.252107|53.358707| |3.851700|4.838444|7.492655|7.486617|4.833986|4.069754|4.748633|12.566976|10.493888|36.858105| |3.270196|3.929995|5.229474|5.104035|3.838723|3.335379|3.899508|7.854291|9.725375|13.923670|53.358707| |3.623717|4.306279|6.579982|6.734717|4.378682|3.768757|4.696973|7.922524|7.142206|15.066827|11.048175|53.358707| |17.537076|8.826323|6.685503|4.473253|4.171009|5.402570|6.628049|4.747136|5.848019|3.911074|4.653267|4.948439|0.500000| |17.561879|8.798853|5.448118|4.196177|4.463723|6.713942|8.523730|4.023669|5.157890|3.223148|3.848243|4.122496|0.300970|0.500000| |17.600494|8.754380|6.790645|4.859538|4.648813|6.546624|9.830827|4.436308|5.118174|3.674026|4.173190|4.952618|0.301229|0.302844|0.500000| |8.977391|17.521957|8.826759|6.447049|6.829435|8.932058|7.749867|7.016005|9.918346|4.654054|5.474476|5.351352|0.217574|0.213482|0.173999|0.500000| |7.034382|8.436256|17.735784|8.500211|5.662794|5.902806|7.299134|8.632768|7.565200|7.228916|6.864602|9.948916|0.188877|0.140379|0.200077|0.177097|0.500000| |4.206645|5.635959|8.506585|17.758310|8.441301|5.880658|7.195181|8.675510|7.608005|7.230699|6.612377|10.483234|0.105500|0.098765|0.118438|0.132454|0.204719|0.500000| |4.353395|6.575313|6.265617|8.687388|17.522907|8.720750|7.627144|6.806245|9.584954|4.571311|5.243839|5.375662|0.105405|0.112363|0.109008|0.186016|0.129915|0.177166|0.500000| |4.119084|5.659817|5.765079|8.780212|17.559506|8.698354|9.826991|5.446228|6.453713|4.119037|4.542299|5.358622|0.096928|0.105617|0.112086|0.138200|0.129446|0.216340|0.304380|0.500000| |6.282096|8.712547|5.677214|5.662473|8.682319|17.547890|12.636439|4.683659|6.249136|3.440877|4.025711|4.295306|0.134046|0.183326|0.150650|0.225081|0.125821|0.125433|0.220397|0.194643|0.500000| |4.976933|5.684906|4.827761|5.201481|6.914733|9.367586|25.872024|3.857545|4.642138|3.112227|3.541477|4.214390|0.108178|0.136458|0.146908|0.128596|0.119483|0.132673|0.148251|0.211291|0.226618|0.500000| |6.255540|7.077468|6.678320|6.648902|7.085905|9.339930|25.839145|4.678548|5.149985|3.785019|4.108812|5.304914|0.132791|0.150965|0.206115|0.142675|0.173750|0.172448|0.142044|0.192516|0.182337|0.328664|0.500000| |3.990653|5.717864|6.168189|7.090771|7.011356|5.350442|5.276726|9.304916|25.986983|5.971368|7.523591|6.084654|0.105942|0.100345|0.096973|0.186647|0.130578|0.150316|0.258007|0.148126|0.137801|0.098823|0.104193|0.500000| |4.800302|6.696161|6.931309|6.008121|5.453346|5.097593|5.125814|9.308087|25.955535|6.151455|8.138856|6.115642|0.136474|0.117371|0.110425|0.249829|0.149371|0.128918|0.168680|0.116660|0.131051|0.092240|0.101587|0.325781|0.500000| |3.200917|3.916412|4.903461|4.887419|3.896285|3.357175|3.825800|7.581547|11.842900|9.452734|26.056789|8.162872|0.092495|0.078271|0.081602|0.116335|0.124491|0.124022|0.113622|0.093085|0.084459|0.071391|0.080448|0.183478|0.196466|0.500000| |2.837726|3.295718|4.239525|4.237397|3.290733|2.881655|3.468716|5.731872|7.161954|9.398371|26.052593|10.012289|0.082293|0.069085|0.075314|0.092510|0.117672|0.117676|0.091302|0.082088|0.071726|0.065131|0.074970|0.122182|0.127052|0.312915|0.500000| |3.113305|3.548759|4.950270|4.987674|3.571938|3.145372|3.989806|5.806206|5.951832|10.093716|10.568274|25.803179|0.088261|0.073790|0.087114|0.092130|0.153065|0.155720|0.091898|0.091400|0.075235|0.074227|0.090784|0.105260|0.106841|0.155517|0.230056|0.500000|
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