Version2.5 2022-04-05T05:33:10Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 07-Feb-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC=CC12C=CC(=C)C1C2C#C RHF 6-31G(d) (6D,7F) CC=CC12C=CC(=C)C1C2C#C C1[X(C12H12)] 66 C1 204 CC=CC12C=CC(=C)C1C2C#C CC=CC12C=CC(=C)C1C2C#C CC=CC12C=CC(=C)C1C2C#C InChIKey=HEQTZMONLMRUNP-UHFFFAOYSA-N InChI=1S/C12H12/c1-4-7-12-8-6-9(3)11(12)10(12)5-2/h2,4,6-8,10-11H,3H2,1H3 InChI=1/C12H12/c1-4-7-12-8-6-9(3)11(12)10(12)5-2/h2,4,6-8,10-11H,3H2,1H3 CC=CC12C=CC(=C)C1C2C#C C01[X(C12H12)] 66 C1 204 CC=CC12C=CC(=C)C1C2C#C CCC[C@]12CC[C@H]([C@@H]2[C@H]1CC)C CCC[C@@]12CC[C@@H](C)[C@@H]1[C@H]2CC InChIKey=GJUAZWSJYLMMAA-KKOKHZNYSA-N InChI=1S/C12H22/c1-4-7-12-8-6-9(3)11(12)10(12)5-2/h9-11H,4-8H2,1-3H3/t9-,10-,11-,12+/m1/s1 InChI=1/C12H22/c1-4-7-12-8-6-9(3)11(12)10(12)5-2/h9-11H,4-8H2,1-3H3/t9-,10-,11-,12+/m1/s1 4.609435489124D+02 -2.313499044501D+03 619.9465725579 -461.2551804 1-A 2299.6510 42 162 204 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -11.25921 -11.25318 -11.24302 -11.24094 -11.23728 -11.23089 -11.23011 -11.22569 -11.22384 -11.21873 -11.21793 -11.21723 -1.21334 -1.08476 -1.06747 -1.02228 -1.00812 -0.94744 -0.87123 -0.85063 -0.78735 -0.75195 -0.73027 -0.70860 -0.68358 -0.64260 -0.61729 -0.60493 -0.58292 -0.56634 -0.55774 -0.55433 -0.51950 -0.49786 -0.48390 -0.47993 -0.47912 -0.41610 -0.38845 -0.37599 -0.32723 -0.30470 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.12011 0.18427 0.21493 0.22846 0.24868 0.26330 0.26513 0.27303 0.27546 0.28153 0.29817 0.31425 0.32365 0.32698 0.33175 0.34853 0.35329 0.37799 0.41477 0.42438 0.42938 0.45368 0.47403 0.48774 0.54079 0.55395 0.57691 0.59090 0.63689 0.65912 0.67710 0.71136 0.71969 0.74479 0.75388 0.77610 0.78895 0.79190 0.80186 0.83366 0.84103 0.84452 0.85401 0.85996 0.87659 0.89210 0.90956 0.91953 0.93040 0.93786 0.95234 0.95807 0.97794 1.02088 1.03667 1.05598 1.06234 1.08859 1.10386 1.10891 1.12515 1.13866 1.14412 1.15192 1.15580 1.17105 1.17441 1.18227 1.20957 1.21924 1.22564 1.23604 1.24130 1.26551 1.29512 1.33865 1.34477 1.42053 1.43806 1.46906 1.48028 1.54073 1.55865 1.59188 1.61603 1.64104 1.66054 1.69528 1.72338 1.73972 1.76320 1.77132 1.82639 1.84100 1.86383 1.88114 1.91733 1.95397 1.97557 2.02154 2.02843 2.04696 2.10471 2.10650 2.13839 2.15570 2.20755 2.23683 2.24086 2.25658 2.28153 2.29779 2.30469 2.32992 2.33672 2.36961 2.43178 2.44523 2.45652 2.47326 2.51650 2.53330 2.58504 2.60222 2.63510 2.64364 2.68187 2.69359 2.72025 2.74450 2.76048 2.80213 2.81784 2.86305 2.90691 2.94922 2.98454 3.02729 3.06530 3.09294 3.11871 3.15197 3.19883 3.22361 3.25930 3.37367 3.43390 3.46085 3.51341 3.84065 4.55510 4.56658 4.61731 4.63261 4.65317 4.67473 4.77107 4.83107 4.91445 5.05122 5.10421 5.25510

11.55958 0.2766 -0.5655 -0.0671 0.6331 |XX|YY|ZZ|XY|XZ|YZ| -68.2884 -67.1130 -71.3620 2.5579 0.6588 4.3204

|XX|YY|ZZ|XY|XZ|YZ| 0.6328 1.8082 -2.4409 2.5579 0.6588 4.3204

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