Version2.5 2023-01-01T18:45:46Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 27-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=CNC1C1C=NN2CC12 RHF 6-31G(d) (6D,7F) C=C1N=CNC1C1C=NN2CC12 C1[X(C8H10N4)] 60 C1 200 C=C1N=CNC1C1C=NN2CC12 C=C1N=CNC1C1C=NN2C1C2 C=C1N=CNC1C2C=NN3CC23 InChIKey=PPRIFPIRTVAUIJ-UHFFFAOYSA-N InChI=1S/C8H10N4/c1-5-8(10-4-9-5)6-2-11-12-3-7(6)12/h2,4,6-8H,1,3H2,(H,9,10) InChI=1/C8H10N4/c1-5-8(10-4-9-5)6-2-11-12-3-7(6)12/h2,4,6-8H,1,3H2,(H,9,10)/f/h10H C=C1N=CNC1C1C=NN2CC12 C01[X(C8H10N4)] 60 C1 200 C=C1N=CNC1C1C=NN2CC12 C[C@@H]1NCN[C@H]1[C@H]1CN[N@@]2[C@H]1C2 C[C@@H]1NCN[C@H]1[C@H]2CNN3C[C@@H]23 InChIKey=KRVRSQABNINNQH-WIGMVQFUSA-N InChI=1S/C8H16N4/c1-5-8(10-4-9-5)6-2-11-12-3-7(6)12/h5-11H,2-4H2,1H3/t5-,6-,7-,8+,12-/m0/s1 InChI=1/C8H16N4/c1-5-8(10-4-9-5)6-2-11-12-3-7(6)12/h5-11H,2-4H2,1H3/t5-,6-,7-,8+,12-/m0/s1 5.259121146995D+02 -2.608018073300D+03 689.5745499094 -526.4335444 1-A 1995.8232 43 157 200 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.59795 -15.59612 -15.59553 -15.55177 -11.32298 -11.29377 -11.27769 -11.27232 -11.27007 -11.26915 -11.26046 -11.21645 -1.37264 -1.33646 -1.18387 -1.17314 -1.09254 -1.02655 -0.93521 -0.89617 -0.84266 -0.80152 -0.78907 -0.76914 -0.73143 -0.71803 -0.66188 -0.64251 -0.63326 -0.60201 -0.59245 -0.57519 -0.54591 -0.54089 -0.52839 -0.51058 -0.50097 -0.45334 -0.44175 -0.43515 -0.41365 -0.36888 -0.31563 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.13600 0.15623 0.20595 0.23918 0.24216 0.25119 0.25651 0.27539 0.28115 0.29253 0.29825 0.32149 0.33343 0.34878 0.36463 0.36562 0.39455 0.41431 0.42937 0.45872 0.46596 0.48624 0.49447 0.51678 0.56083 0.60423 0.62836 0.69587 0.72964 0.74744 0.75410 0.76760 0.78586 0.79395 0.81369 0.82112 0.83951 0.85657 0.86703 0.88262 0.88695 0.89800 0.90632 0.92662 0.93125 0.96768 0.97703 0.98256 1.00297 1.01182 1.03784 1.05147 1.05872 1.06866 1.07741 1.09142 1.10331 1.12199 1.13023 1.14450 1.14843 1.15847 1.17498 1.18883 1.19383 1.20639 1.22382 1.24390 1.26242 1.27410 1.30326 1.34713 1.36189 1.39664 1.41318 1.48738 1.51989 1.52748 1.58079 1.60116 1.63647 1.67390 1.69148 1.71294 1.73938 1.77745 1.79123 1.82912 1.84017 1.87944 1.92235 1.94399 1.97245 2.01387 2.02342 2.06728 2.08248 2.10522 2.13014 2.16796 2.21389 2.22623 2.23569 2.26237 2.26551 2.29516 2.33244 2.35987 2.39256 2.41033 2.42220 2.46542 2.50141 2.53244 2.53576 2.56513 2.59476 2.61796 2.62575 2.67311 2.72813 2.73289 2.77310 2.78296 2.79510 2.82610 2.85380 2.88210 2.91514 2.92216 2.94479 2.97918 3.02096 3.03777 3.06111 3.07927 3.11718 3.15781 3.18147 3.20541 3.27663 3.32138 3.40256 3.43280 3.52894 4.29373 4.34119 4.50929 4.55713 4.57303 4.60593 4.63825 4.70658 4.77261 4.87694 5.01750 5.07368

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|XX|YY|ZZ|XY|XZ|YZ| -19.2341 13.9000 5.3341 -0.6298 1.8316 -1.8114

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20.818795 11 6 7 7 4

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