Version2.5 2022-12-21T00:53:38Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 27-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1=C2N(C=C(C)N=C2N)N=C1 RHF 6-31G(d) (6D,7F) CC1=C2N(C=C(C)N=C2N)N=C1 C1[X(C8H10N4)] 60 C1 200 CC1=C2N(C=C(C)N=C2N)N=C1 Cc1nc(N)c2n(c1)ncc2C Cc1cn2ncc(C)c2c(N)n1 InChIKey=GOHNHEAWPOBMQS-UHFFFAOYSA-N InChI=1S/C8H10N4/c1-5-3-10-12-4-6(2)11-8(9)7(5)12/h3-4H,1-2H3,(H2,9,11) InChI=1/C8H10N4/c1-5-3-10-12-4-6(2)11-8(9)7(5)12/h3-4H,1-2H3,(H2,9,11)/f/h9H2 CC1=C2N(C=C(C)N=C2N)N=C1 C01[X(C8H10N4)] 60 C1 200 CC1=C2N(C=C(C)N=C2N)N=C1 C[C@@H]1N[C@@H](N)[C@H]2[N@](C1)NC[C@@H]2C C[C@H]1CN2NC[C@H](C)[C@H]2[C@H](N)N1 InChIKey=IIWICUHSUILXOJ-DKXJUACHSA-N InChI=1S/C8H18N4/c1-5-3-10-12-4-6(2)11-8(9)7(5)12/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6-,7-,8+/m0/s1 InChI=1/C8H18N4/c1-5-3-10-12-4-6(2)11-8(9)7(5)12/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6-,7-,8+/m0/s1 5.259240482677D+02 -2.612849439492D+03 691.8992509257 -526.542232 1-A 1978.6707 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| -15.67054 -15.58519 -15.58079 -15.55048 -11.33360 -11.27545 -11.27122 -11.26199 -11.24957 -11.23576 -11.23379 -11.22000 -1.41684 -1.29526 -1.20631 -1.13514 -1.09418 -1.04625 -0.97761 -0.92990 -0.87467 -0.83041 -0.80703 -0.75466 -0.70123 -0.67301 -0.65461 -0.65127 -0.63636 -0.59711 -0.58502 -0.57483 -0.56431 -0.54809 -0.54495 -0.54130 -0.53135 -0.45426 -0.44784 -0.42235 -0.38664 -0.34822 -0.27943 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.12293 0.15502 0.21328 0.23934 0.25993 0.26894 0.28095 0.28947 0.29550 0.30917 0.32484 0.33619 0.34237 0.38822 0.39382 0.40107 0.40818 0.42658 0.45898 0.49179 0.51689 0.54420 0.55017 0.61693 0.63074 0.68501 0.69338 0.71691 0.72353 0.73124 0.73939 0.75208 0.76353 0.77573 0.78294 0.83647 0.84047 0.85846 0.86987 0.88899 0.89431 0.91180 0.92238 0.93892 0.95417 0.98265 1.00529 1.01046 1.02796 1.03681 1.05608 1.07571 1.08324 1.09898 1.10404 1.11606 1.14222 1.15987 1.16697 1.17444 1.19012 1.19932 1.21253 1.22301 1.23695 1.24359 1.25327 1.26667 1.30029 1.31412 1.35332 1.37202 1.39230 1.40951 1.47735 1.52076 1.55194 1.56994 1.58964 1.60266 1.61118 1.65682 1.66486 1.69539 1.71866 1.73354 1.73625 1.80433 1.81186 1.82410 1.84983 1.89113 2.01876 2.06118 2.07332 2.08308 2.12893 2.13841 2.17198 2.19010 2.20553 2.21895 2.26960 2.28492 2.29364 2.32740 2.34529 2.38328 2.41668 2.45216 2.50181 2.51047 2.52159 2.53175 2.55660 2.57721 2.59643 2.60159 2.63436 2.66846 2.68101 2.70392 2.71022 2.74644 2.77848 2.78869 2.84075 2.85127 2.85735 2.91834 2.95828 3.01162 3.03251 3.06009 3.10185 3.11232 3.12863 3.22398 3.25168 3.31520 3.41191 3.44768 3.53573 3.69927 3.92408 4.27308 4.33226 4.50228 4.52902 4.57271 4.62204 4.68021 4.68795 4.83736 4.93204 5.02516 5.16715

10.94868 1.0771 1.9644 -0.9643 2.4390 |XX|YY|ZZ|XY|XZ|YZ| -61.7021 -69.5367 -73.3995 5.6670 -0.7784 -3.2798

|XX|YY|ZZ|XY|XZ|YZ| 6.5107 -1.3240 -5.1867 5.6670 -0.7784 -3.2798

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19.422098 9 6 7 6 3

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