Version2.5 2022-07-03T02:38:22Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 27-Jun-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1=CC=C2N=C3C=CC=C3N12 RHF 6-31G(d) (6D,7F) CC1=CC=C2N=C3C=CC=C3N12 C1[X(C10H8N2)] 54 C1 196 CC1=CC=C2N=C3C=CC=C3N12 Cc1ccc2n1c1=CC=Cc1n2 Cc1ccc2N=C3C=CC=C3n12 InChIKey=OOZYNZPLOONXPA-UHFFFAOYSA-N InChI=1S/C10H8N2/c1-7-5-6-10-11-8-3-2-4-9(8)12(7)10/h2-6H,1H3 InChI=1/C10H8N2/c1-7-5-6-10-11-8-3-2-4-9(8)12(7)10/h2-6H,1H3 CC1=CC=C2N=C3C=CC=C3N12 C01[X(C10H8N2)] 54 C1 196 CC1=CC=C2N=C3C=CC=C3N12 C[C@@H]1CC[C@H]2[N@@]1[C@@H]1CCC[C@@H]1N2 C[C@@H]1CC[C@@H]2N[C@H]3CCC[C@H]3N12 InChIKey=MEFQICIYERYGTB-UTINFBMNSA-N InChI=1S/C10H18N2/c1-7-5-6-10-11-8-3-2-4-9(8)12(7)10/h7-11H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1 InChI=1/C10H18N2/c1-7-5-6-10-11-8-3-2-4-9(8)12(7)10/h7-11H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1 4.917149779704D+02 -2.432521158088D+03 642.5749679888 -492.1533994 1-A 1804.3660 41 155 196 |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| -15.61471 -15.58420 -11.28663 -11.28566 -11.28012 -11.27449 -11.25980 -11.24643 -11.23748 -11.23446 -11.22465 -11.21579 -1.36593 -1.23962 -1.16048 -1.08459 -1.03485 -0.97742 -0.93117 -0.89753 -0.82109 -0.78473 -0.75313 -0.73181 -0.65413 -0.64995 -0.63947 -0.60612 -0.59016 -0.58186 -0.57948 -0.57074 -0.54150 -0.52631 -0.51463 -0.50333 -0.44379 -0.43763 -0.38092 -0.29826 -0.28023 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.04047 0.20470 0.23322 0.25335 0.26024 0.26899 0.27724 0.30449 0.30638 0.30991 0.31042 0.32459 0.33846 0.34004 0.38166 0.40433 0.42417 0.44389 0.46151 0.47362 0.49335 0.51846 0.59523 0.61378 0.64226 0.67073 0.69129 0.73087 0.73093 0.73706 0.75278 0.76786 0.78523 0.79783 0.81101 0.81553 0.83091 0.83436 0.84260 0.85812 0.86500 0.88903 0.89978 0.90103 0.91599 0.94403 0.97055 1.00369 1.00428 1.02090 1.05863 1.07531 1.09220 1.10212 1.11607 1.13026 1.14273 1.14719 1.14950 1.15274 1.17380 1.17613 1.18778 1.20837 1.23212 1.23531 1.28932 1.31297 1.34712 1.38183 1.39151 1.46786 1.48900 1.50658 1.50988 1.56099 1.56513 1.60502 1.62971 1.63070 1.66346 1.67939 1.68817 1.71975 1.73377 1.75046 1.77484 1.77662 1.78925 1.84119 1.94167 1.96162 2.01926 2.05359 2.07301 2.10435 2.11990 2.17050 2.18875 2.22555 2.25579 2.26090 2.30146 2.34528 2.35125 2.39968 2.41969 2.42127 2.43037 2.46092 2.49527 2.50045 2.53029 2.57561 2.57761 2.58505 2.61315 2.63627 2.67314 2.68678 2.71728 2.75563 2.77758 2.83398 2.84080 2.91214 2.94934 2.96946 2.97302 2.99539 3.05175 3.07693 3.10190 3.12369 3.16212 3.25499 3.27843 3.35142 3.41829 3.54608 3.59210 3.67915 3.79859 4.49237 4.52220 4.54791 4.56409 4.64053 4.72521 4.77359 4.83789 4.93614 4.99175 5.03576 5.20368

8.72662 0.1088 3.0842 0.0001 3.0861 |XX|YY|ZZ|XY|XZ|YZ| -58.9666 -67.1339 -73.3126 2.1767 -0.0002 -0.0015

|XX|YY|ZZ|XY|XZ|YZ| 7.5044 -0.6629 -6.8416 2.1767 -0.0002 -0.0015

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18.432580 11 6 7 9 2

|36.858105| |12.762772|36.858105| |7.335795|14.060577|36.858105| |5.070633|8.344274|13.157922|36.858105| |5.176049|8.434485|8.542638|14.161717|36.858105| |3.956266|5.409298|5.234223|7.365342|13.511720|53.358707| |4.123167|5.269411|4.574396|5.502520|8.985625|20.486031|36.858105| |3.360855|3.893899|3.408130|3.861865|5.303855|10.091538|12.944217|36.858105| |3.609278|3.927800|3.275296|3.477467|4.581324|7.412295|8.519822|14.270259|36.858105| |4.988799|5.295856|4.023541|4.029877|5.372039|7.559867|8.276865|8.063892|12.644423|36.858105| |5.772908|7.286685|5.339243|5.579301|8.569671|11.235971|12.828606|8.033244|8.434385|14.376937|36.858105| |7.581146|13.807521|8.694540|8.582791|13.773849|11.235868|8.515868|5.395475|5.250101|7.345757|13.835034|53.358707| |17.533274|8.895335|5.787496|4.404910|4.666596|5.110753|4.035649|3.391094|3.740878|5.251073|5.701091|9.128069|0.500000| |17.533255|8.895305|5.787431|4.404876|4.666573|5.110727|4.035632|3.391139|3.741100|5.251524|5.701055|9.128141|0.301486|0.500000| |17.600100|8.975270|6.900318|4.605646|4.353901|4.601772|3.409704|2.840785|2.996442|3.887016|4.394750|7.641852|0.301218|0.301218|0.500000| |6.411783|8.828527|17.781510|8.471095|5.838872|5.559989|3.638919|2.860194|2.778648|3.334960|4.142075|8.032046|0.142572|0.142572|0.194499|0.500000| |4.004231|5.749036|8.430533|17.804287|8.796328|8.456909|4.583523|3.406571|3.023673|3.347722|4.363293|7.957105|0.099126|0.099124|0.105404|0.194677|0.500000| |2.839364|3.253482|2.961124|3.395009|4.420110|8.448175|8.371684|17.805259|8.796776|5.595449|5.586801|5.790486|0.079364|0.079364|0.068425|0.070536|0.086337|0.500000| |3.133996|3.278760|2.785049|2.909003|3.641477|5.717901|5.801247|8.888379|17.745106|8.394019|5.821714|5.577161|0.091142|0.091149|0.073907|0.067279|0.071768|0.202219|0.500000| |5.231471|4.949667|3.714776|3.534790|4.389957|5.857306|5.678985|5.654202|8.318043|17.786827|8.766574|8.173408|0.159892|0.159919|0.112840|0.088107|0.082543|0.121005|0.196938|0.500000| 491.714600 -2432.520240 874.164443 -68.087215 -1134.728412 642.575014 -492.153398 2.000892 406F800000000002 41B5D66046000000 41510B386895DA89 40CC6FFFFFFFFFFF 4020000000000000 41B48C648A000000