Version2.5 2023-01-06T16:05:06Z 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: C=C1N=CNC2=C3CCC3=NN12 RHF 6-31G(d) (6D,7F) C=C1N=CNC2=C3CCC3=NN12 C1[X(C8H8N4)] 54 C1 196 C=C1N=CNC2=C3CCC3=NN12 C=C1N=CNc2n1nc1c2CC1 C=C1N=CNc2n1nc3CCc23 InChIKey=OPQNHYVUWYDNBB-UHFFFAOYSA-N InChI=1S/C8H8N4/c1-5-9-4-10-8-6-2-3-7(6)11-12(5)8/h4H,1-3H2,(H,9,10) InChI=1/C8H8N4/c1-5-9-4-10-8-6-2-3-7(6)11-12(5)8/h4H,1-3H2,(H,9,10)/f/h10H C=C1N=CNC2=C3CCC3=NN12 C01[X(C8H8N4)] 54 C1 196 C=C1N=CNC2=C3CCC3=NN12 C[C@@H]1NCN[C@H]2[N@]1N[C@H]1[C@@H]2CC1 C[C@@H]1NCN[C@@H]2[C@H]3CC[C@H]3NN12 InChIKey=QTXWOGUULQHBIO-CWKFCGSDSA-N InChI=1S/C8H16N4/c1-5-9-4-10-8-6-2-3-7(6)11-12(5)8/h5-11H,2-4H2,1H3/t5-,6+,7-,8+/m1/s1 InChI=1/C8H16N4/c1-5-9-4-10-8-6-2-3-7(6)11-12(5)8/h5-11H,2-4H2,1H3/t5-,6+,7-,8+/m1/s1 5.246811993430D+02 -2.577904320428D+03 675.7282511054 -525.2774767 1-A 1857.3419 42 154 196 |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| -15.64136 -15.62934 -15.57702 -15.56212 -11.33854 -11.33387 -11.30097 -11.25368 -11.24844 -11.24682 -11.21100 -11.19330 -1.40459 -1.31890 -1.23032 -1.15842 -1.10115 -1.03347 -0.97492 -0.89593 -0.87239 -0.82597 -0.80075 -0.75674 -0.71070 -0.70376 -0.66924 -0.65061 -0.63026 -0.59935 -0.55675 -0.54240 -0.53506 -0.53076 -0.51825 -0.49760 -0.48790 -0.43771 -0.42283 -0.38374 -0.32028 -0.28696 |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| 0.14447 0.15461 0.20068 0.24607 0.26075 0.26788 0.28962 0.29197 0.31151 0.32390 0.33547 0.33869 0.34423 0.37687 0.38442 0.40690 0.43051 0.44099 0.47457 0.49400 0.53039 0.54117 0.54780 0.58313 0.61545 0.67944 0.71518 0.71941 0.75391 0.75408 0.78159 0.78878 0.80657 0.81138 0.82423 0.84259 0.86212 0.87052 0.87925 0.89127 0.91808 0.92988 0.95722 0.98307 0.98650 1.00214 1.04435 1.04913 1.06242 1.07541 1.08162 1.09286 1.11400 1.12635 1.12739 1.13444 1.14056 1.14434 1.16380 1.19633 1.20061 1.21043 1.25390 1.25677 1.26794 1.29674 1.34818 1.36606 1.37577 1.41074 1.45233 1.45269 1.46391 1.53756 1.56043 1.57289 1.59080 1.63979 1.66133 1.66848 1.70280 1.72038 1.72602 1.77279 1.79585 1.87635 1.88143 1.91187 1.95902 1.97902 2.04273 2.07925 2.10561 2.11315 2.18480 2.18936 2.20804 2.20851 2.22713 2.25655 2.26608 2.30717 2.31119 2.35248 2.39865 2.40274 2.41981 2.50606 2.51030 2.51709 2.53214 2.55490 2.56115 2.56756 2.60533 2.64733 2.65316 2.67170 2.68663 2.71607 2.76063 2.76707 2.80164 2.84388 2.87665 2.94451 2.95425 2.98583 3.01498 3.05264 3.09488 3.10892 3.11786 3.18396 3.24876 3.25170 3.36324 3.39911 3.50347 3.63863 3.72264 3.91145 4.39670 4.44433 4.46190 4.55861 4.58314 4.69521 4.72114 4.75707 4.81412 4.86970 5.04672 5.31122

11.73971 2.4193 4.8869 0.0009 5.4529 |XX|YY|ZZ|XY|XZ|YZ| -67.8554 -60.7087 -71.5387 -3.3520 0.0007 0.0020

|XX|YY|ZZ|XY|XZ|YZ| -1.1545 5.9922 -4.8378 -3.3520 0.0007 0.0020

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18.654261 11 6 7 7 4

|36.858105| |14.432403|36.858105| |8.009650|13.600813|53.358707| |5.422027|8.250749|20.620958|36.858105| |4.663543|6.889764|11.102690|13.917270|53.358707| |5.211332|7.786705|9.385313|8.076638|18.862410|36.858105| |4.172740|5.387032|6.340163|5.153698|10.195239|14.036410|36.858105| |3.183061|3.784501|4.625393|3.718540|6.721645|6.682500|12.501722|36.858105| |3.410513|3.856746|4.423876|3.334931|5.568215|5.662652|8.941991|12.004379|36.858105| |4.641182|5.565043|5.897369|4.338110|7.352862|8.844827|13.725378|8.989413|12.554510|36.858105| |6.608275|7.795225|7.086289|4.755967|7.334578|8.372684|8.378988|5.652250|7.026896|14.759071|53.358707| |7.927049|13.493058|10.934491|7.211214|11.129012|13.986285|8.765611|5.232676|5.351788|9.264235|18.982216|53.358707| |17.779200|9.242976|10.027196|4.964610|5.529914|4.227000|3.442496|2.725395|2.864254|3.690931|6.560095|7.714506|0.500000| |17.798399|9.119494|7.721564|4.334647|5.472793|4.734657|4.090580|3.210107|3.622567|4.900739|9.986074|9.728745|0.285529|0.500000| |4.335013|5.786878|12.846181|17.709874|12.547291|5.767072|4.154970|3.216209|2.858535|3.523925|5.105890|6.977566|0.116800|0.098976|0.500000| |3.752318|5.070371|8.064458|9.221474|26.117771|9.241964|6.636872|4.890646|3.824130|4.663909|5.985303|8.006954|0.093547|0.092486|0.226180|0.500000| |2.874041|3.374896|4.235228|3.434004|6.098341|5.581965|8.574684|17.582668|8.434601|6.600135|6.337444|6.041143|0.069525|0.080066|0.084437|0.127622|0.500000| |2.874222|3.375131|4.235505|3.434248|6.098854|5.582379|8.574818|17.582721|8.434436|6.600232|6.337752|6.041459|0.069529|0.080070|0.084443|0.127635|0.299930|0.500000| |3.148402|3.460665|4.002970|2.987223|4.843929|4.677192|6.580348|8.417903|17.591840|8.616623|8.030370|6.207337|0.074406|0.093892|0.072170|0.093229|0.213243|0.173762|0.500000| |3.148550|3.460781|4.003043|2.987250|4.843929|4.677143|6.579903|8.417410|17.591966|8.616341|8.030681|6.207363|0.074409|0.093897|0.072171|0.093229|0.173763|0.213221|0.299658|0.500000| 524.680760 -2577.903350 923.176902 -70.960091 -1201.005778 675.728300 -525.277478 2.001137 4057FFFFFFFFFFFE 41BF58F9D0FFFFFC 4157E2446E79E79B 40CE33FFFFFFFFFC 4022000000000000 41BC5D7EE2FFFFFE