Version2.5 2023-01-04T07:28:11Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 30-Dec-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1NC2=CC(=N)N(N=C)C2=C1 RHF 6-31G(d) (6D,7F) CC1NC2=CC(=N)N(N=C)C2=C1 C1[X(C8H10N4)] 60 C1 200 CC1NC2=CC(=N)N(N=C)C2=C1 C=NN1C(=N)C=C2C1=CC(N2)C CC1NC2=CC(=N)N(N=C)C2=C1 InChIKey=HXSUOTAQOIVJQS-UHFFFAOYSA-N InChI=1S/C8H10N4/c1-5-3-7-6(11-5)4-8(9)12(7)10-2/h3-5,9,11H,2H2,1H3 InChI=1/C8H10N4/c1-5-3-7-6(11-5)4-8(9)12(7)10-2/h3-5,9,11H,2H2,1H3 CC1NC2=CC(=N)N(N=C)C2=C1 C01[X(C8H10N4)] 60 C1 200 CC1NC2=CC(=N)N(N=C)C2=C1 CNN1[C@H](N)C[C@H]2[C@H]1C[C@H](N2)C CNN1[C@H](N)C[C@@H]2N[C@H](C)C[C@@H]12 InChIKey=FGIZANMNRHEPNU-CWKFCGSDSA-N InChI=1S/C8H18N4/c1-5-3-7-6(11-5)4-8(9)12(7)10-2/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6+,7-,8+/m1/s1 InChI=1/C8H18N4/c1-5-3-7-6(11-5)4-8(9)12(7)10-2/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6+,7-,8+/m1/s1 5.258762491834D+02 -2.594212317403D+03 682.4091499787 -526.4696191 1-A 2125.1037 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| -15.62272 -15.60415 -15.59075 -15.51885 -11.31660 -11.29321 -11.28527 -11.27521 -11.24954 -11.23212 -11.22423 -11.21660 -1.36403 -1.28732 -1.21268 -1.16101 -1.07175 -1.03545 -1.00144 -0.88325 -0.86663 -0.80928 -0.79823 -0.73638 -0.70839 -0.67750 -0.65859 -0.64032 -0.62057 -0.61395 -0.59498 -0.59313 -0.56616 -0.53667 -0.52568 -0.50278 -0.49123 -0.45999 -0.44867 -0.41452 -0.39059 -0.31957 -0.29077 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11788 0.17284 0.21897 0.25817 0.26555 0.27921 0.29212 0.29494 0.30028 0.30956 0.31048 0.31419 0.32488 0.34354 0.36107 0.39259 0.39987 0.42005 0.42990 0.48105 0.49518 0.53092 0.55355 0.59114 0.61299 0.65628 0.69246 0.72007 0.73696 0.75676 0.77330 0.77720 0.79171 0.79838 0.80778 0.81488 0.82592 0.84242 0.86218 0.87224 0.87354 0.89328 0.90610 0.94300 0.95627 0.97686 0.99953 1.01782 1.03963 1.04716 1.06872 1.09202 1.10370 1.10915 1.12671 1.13250 1.14852 1.15167 1.16343 1.17612 1.18203 1.19058 1.20055 1.21263 1.22537 1.23414 1.25423 1.26682 1.30304 1.33163 1.33821 1.41603 1.43179 1.47734 1.48815 1.52328 1.55580 1.58238 1.59116 1.60450 1.61892 1.67147 1.69548 1.70517 1.72159 1.73630 1.79122 1.81241 1.84332 1.87755 1.92270 1.95539 1.97511 2.00484 2.01920 2.03389 2.08119 2.08934 2.13753 2.15895 2.20573 2.22622 2.23044 2.25765 2.28043 2.30732 2.31422 2.36794 2.41943 2.42535 2.44510 2.49343 2.50796 2.53799 2.55733 2.56584 2.58719 2.60874 2.62622 2.66682 2.69536 2.71327 2.73412 2.76625 2.78200 2.81589 2.88006 2.89584 2.90281 2.93863 2.99391 3.02176 3.03380 3.05523 3.06901 3.08263 3.15050 3.19108 3.23596 3.25892 3.35460 3.51670 3.55172 3.67504 3.80332 4.25299 4.45784 4.49173 4.53774 4.59005 4.60465 4.66049 4.78033 4.86675 4.95363 5.00831 5.14192

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|XX|YY|ZZ|XY|XZ|YZ| 2.1007 4.0700 -6.1707 -2.7090 2.5749 -1.0342

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20.278739 8 6 7 6 2

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