Version2.5 2022-11-23T09:40:59Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 08-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CC(NC(=N)C#C)=CC1C RHF 6-31G(d) (6D,7F) CC1CC(NC(=N)C#C)=CC1C C1[X(C10H14N2)] 72 C1 208 CC1CC(NC(=N)C#C)=CC1C C#CC(=N)NC1=CC(C(C1)C)C CC1CC(=CC1C)NC(=N)C#C InChIKey=JBKVKTGIVYRKQP-UHFFFAOYSA-N InChI=1S/C10H14N2/c1-4-10(11)12-9-5-7(2)8(3)6-9/h1,5,7-8H,6H2,2-3H3,(H2,11,12) InChI=1/C10H14N2/c1-4-10(11)12-9-5-7(2)8(3)6-9/h1,5,7-8H,6H2,2-3H3,(H2,11,12)/f/h11-12H CC1CC(NC(=N)C#C)=CC1C C01[X(C10H14N2)] 72 C1 208 CC1CC(NC(=N)C#C)=CC1C CC[C@H](N[C@@H]1C[C@H]([C@H](C1)C)C)N CC[C@@H](N)N[C@H]1C[C@H](C)[C@H](C)C1 InChIKey=QXSZOAXCIOPLCR-JXUBOQSCSA-N InChI=1S/C10H22N2/c1-4-10(11)12-9-5-7(2)8(3)6-9/h7-10,12H,4-6,11H2,1-3H3/t7-,8+,9-,10-/m0/s1 InChI=1/C10H22N2/c1-4-10(11)12-9-5-7(2)8(3)6-9/h7-10,12H,4-6,11H2,1-3H3/t7-,8+,9-,10-/m0/s1 4.951849789419D+02 -2.483387002235D+03 663.8284424743 -495.6372416 1-A 2783.0428 44 164 208 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.59350 -15.53495 -11.34500 -11.26309 -11.25728 -11.25187 -11.21883 -11.21542 -11.20838 -11.20267 -11.20158 -11.20136 -1.29623 -1.18802 -1.12685 -1.05478 -1.00513 -0.99562 -0.91158 -0.89134 -0.83925 -0.78189 -0.74573 -0.73401 -0.70133 -0.67608 -0.64783 -0.62360 -0.59088 -0.58082 -0.56034 -0.54479 -0.53292 -0.52013 -0.50931 -0.48584 -0.46290 -0.45721 -0.44953 -0.43129 -0.43032 -0.40929 -0.38655 -0.29933 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.12652 0.20088 0.20854 0.22864 0.23932 0.25432 0.27714 0.28743 0.29369 0.30563 0.31739 0.32551 0.32888 0.33563 0.34317 0.35145 0.36679 0.38157 0.38605 0.40950 0.43504 0.44454 0.46015 0.48373 0.50934 0.54147 0.57448 0.60533 0.61314 0.64736 0.70468 0.71451 0.72186 0.73676 0.74386 0.75430 0.78129 0.79231 0.79697 0.82368 0.83369 0.85454 0.86427 0.88537 0.90087 0.92499 0.92945 0.94090 0.96084 0.97334 0.99287 1.00532 1.01662 1.03152 1.05088 1.06237 1.07296 1.08427 1.10416 1.12070 1.13064 1.14161 1.16624 1.17332 1.18140 1.19170 1.19662 1.19809 1.21056 1.21418 1.22291 1.24276 1.24395 1.28082 1.29127 1.29772 1.30382 1.37741 1.39574 1.42336 1.46858 1.51145 1.52973 1.54001 1.57492 1.60339 1.63271 1.65903 1.69886 1.74061 1.75963 1.76470 1.79264 1.79490 1.80935 1.85229 1.88528 1.93777 1.98623 2.00772 2.03781 2.05844 2.06153 2.09225 2.10196 2.12440 2.17029 2.18864 2.20756 2.22310 2.23327 2.23767 2.27752 2.29744 2.32325 2.33389 2.35890 2.40976 2.43630 2.45641 2.46602 2.49667 2.52011 2.54573 2.56871 2.58778 2.61784 2.66877 2.67967 2.70916 2.74636 2.75626 2.75953 2.79296 2.84632 2.86418 2.87909 2.88355 2.93976 2.96633 3.00475 3.04587 3.06314 3.10802 3.11035 3.14340 3.16938 3.24000 3.35276 3.53347 3.59772 3.83692 4.40707 4.46529 4.55343 4.58525 4.65081 4.67553 4.70806 4.76878 4.87769 5.05205 5.13652 5.21480

11.58787 2.1841 -1.6606 -0.8024 2.8586 |XX|YY|ZZ|XY|XZ|YZ| -56.6503 -71.6919 -75.8763 -3.7715 -0.4824 0.5692

|XX|YY|ZZ|XY|XZ|YZ| 11.4225 -3.6191 -7.8034 -3.7715 -0.4824 0.5692

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 113.1938 -5.9235 0.6394 8.4951 -15.1984 -5.5790 -1.9380 2.8882 -2.3870 4.5546

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23.204953 5 6 5

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