AMS 2021.101 r94406 2021-05-14 2022-10-04T11:35:00.000 SINGLE POINT DFT B3LYP == Not Default == DZ DZ 16.031300 Restricted Restricted Carbon DZ 1s Hydrogen DZ DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task SinglePoint System Atoms C -1.043159088313894 -0.6982435833068805 -1.768979030791652e-15 H -0.8686675855335961 0.0885211359960405 0.7189951264909012 H -1.823104888197335 -1.351172146793479 0.3629997799276274 H -1.345886236865466 -0.2646971224404758 -0.9416972654733862 H -0.1349776426591791 -1.265626199989608 -0.1402976409451494 End BondOrders 2 1 1.0 3 1 1.0 4 1 1.0 5 1 1.0 End End Engine ADF XC Hybrid B3LYP End EndEngine NOSYM 0 16.031300 2.268141 0.744046 3.254583 1 2 3 4 5 C H H H H 0.280477 -0.069999 -0.070293 -0.069973 -0.070213 0.253664 -0.063276 -0.063386 -0.063306 -0.063697 0.289661 -0.068422 -0.065025 -0.079587 -0.076627 -0.340752 0.992875 -0.732561 -0.892773 0.000000 -0.973212 1 2 3 4 5 C H H H H -0.945166 0.236530 0.235805 0.236676 0.236154 0.000315 -0.002223 0.001446 -0.002502 0.000893 0.002187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -19.076662 -10.984477 -10.980994 -10.978246 1.312048 4.318111 4.319580 4.320315 11.547751 11.551969 11.552704 21.300753 25.821914 25.822513 25.824717 35.960010 A A A A A A A A A A A A A A A A -0.973212 -26.482388 0 0.00000000000198 0.00012186077098 0.00073627014651 1 2 3 4 5 C H H H H -0.9452 0.2365 0.2358 0.2367 0.2362 1.4232 0.7635 0.7642 0.7633 0.7638 3.5219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -19.077 2.00 1 A 71.08 8.61 8.59 8.58 8.57 -1.38 -1.38 -1.38 -1.38 1 1 1 1 1 2 2 2 2 S S S S S S S S S -15.290 -6.637 -6.637 -6.637 -6.637 11.413 11.413 11.413 11.413 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1 3 5 2 4 2 5 4 3 C H H H H H H H H -10.984 2.00 2 A 43.16 23.24 15.00 5.55 5.53 4.44 1.32 1.06 1 1 1 2 1 1 2 2 P:x S P:y S S S S S -5.274 -6.637 -5.274 11.413 -6.637 -6.637 11.413 11.413 0.67 1.00 0.67 0.00 1.00 1.00 0.00 0.00 1 3 1 3 5 2 5 2 C H C H H H H H -10.981 2.00 3 A 44.07 19.47 14.47 9.40 4.65 4.03 2.25 1 1 1 1 2 1 2 P:y S P:x S S S S -5.274 -6.637 -5.274 -6.637 11.413 -6.637 11.413 0.67 1.00 0.67 1.00 0.00 1.00 0.00 1 5 1 2 5 4 2 C H C H H H H -10.978 2.00 4 A 57.63 20.84 11.15 4.98 2.67 1.45 1.33 1 1 1 2 2 1 1 P:z S S S S P:x S -5.274 -6.637 -6.637 11.413 11.413 -5.274 -6.637 0.67 1.00 1.00 0.00 0.00 0.67 1.00 1 4 2 4 2 1 3 C H H H H C H 1.312 0.00 5 A -33.81 19.81 19.78 19.78 19.77 12.19 12.19 12.18 12.18 5.76 2 1 1 1 1 2 2 2 2 1 S S S S S S S S S S 13.950 -6.637 -6.637 -6.637 -6.637 11.413 11.413 11.413 11.413 -15.290 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 2.00 1 3 5 2 4 3 5 2 4 1 C H H H H H H H H C 4.318 0.00 6 A 64.66 21.36 20.95 -18.88 4.56 4.56 4.52 -4.04 -4.00 3.17 1.79 1.03 1 1 1 2 1 1 1 2 2 2 1 2 S P:x S P:x P:y S P:z P:y P:z S S S -6.637 -5.274 -6.637 13.156 -5.274 -6.637 -5.274 13.156 13.156 11.413 -6.637 11.413 1.00 0.67 1.00 0.00 0.67 1.00 0.67 0.00 0.00 0.00 1.00 0.00 3 1 5 1 1 4 1 1 1 3 2 5 H C H C C H C C C H H H 4.320 0.00 7 A 46.02 30.77 25.71 -22.74 10.93 4.48 4.25 -3.96 2.26 1.52 1 1 1 2 1 1 1 2 2 2 S S P:y P:y S P:x S P:x S S -6.637 -6.637 -5.274 13.156 -6.637 -5.274 -6.637 13.156 11.413 11.413 1.00 1.00 0.67 0.00 1.00 0.67 1.00 0.00 0.00 0.00 5 2 1 1 4 1 3 1 5 2 H H C C H C H C H H 4.320 0.00 8 A 53.50 36.47 25.65 -22.70 4.60 -4.08 2.63 2.00 1.78 1 1 1 2 1 2 2 1 2 S S P:z P:z P:x P:x S S S -6.637 -6.637 -5.274 13.156 -5.274 13.156 11.413 -6.637 11.413 1.00 1.00 0.67 0.00 0.67 0.00 0.00 1.00 0.00 4 2 1 1 1 1 4 5 2 H H C C C C H H H