AMS 2021.101 r94406 2021-05-14 2022-10-04T11:34:56.000 SINGLE POINT DFT PBEc PBEx PBEc PBEx DZ DZ 16.031300 Restricted Restricted Carbon DZ 1s Hydrogen DZ DFT PW92 == Not Default == 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 GGA PBE End EndEngine NOSYM 0 16.031300 1.636102 0.708044 2.564058 1 2 3 4 5 C H H H H 0.253924 -0.063374 -0.063633 -0.063339 -0.063577 0.228890 -0.057108 -0.057161 -0.057061 -0.057560 0.267585 -0.062911 -0.059492 -0.074065 -0.071116 -0.343208 0.858072 -0.625178 -0.753476 0.000000 -0.863791 1 2 3 4 5 C H H H H -0.991689 0.248165 0.247451 0.248303 0.247770 0.000728 -0.002190 0.001742 -0.002874 0.001135 0.002147 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 -17.394322 -9.728484 -9.725681 -9.722770 0.766244 3.569473 3.571514 3.572548 10.709670 10.715330 10.717616 19.623773 24.231902 24.233997 24.235412 34.050483 A A A A A A A A A A A A A A A A -0.863791 -23.504897 0 0.00000000000208 0.00011891203824 0.00073237739790 1 2 3 4 5 C H H H H -0.9917 0.2482 0.2475 0.2483 0.2478 1.4347 0.7518 0.7525 0.7517 0.7522 3.5570 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 -17.394 2.00 1 A 71.69 8.46 8.45 8.43 8.43 -1.38 -1.38 -1.38 -1.37 1 1 1 1 1 2 2 2 2 S S S S S S S S S -13.960 -6.514 -6.514 -6.514 -6.514 10.618 10.618 10.618 10.618 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1 3 5 2 4 2 4 5 3 C H H H H H H H H -9.729 2.00 2 A 47.51 22.78 10.19 7.74 5.09 2.63 1.94 1.73 1 1 1 1 2 1 1 2 P:x S P:y S S S P:z S -5.478 -6.514 -5.478 -6.514 10.618 -6.514 -5.478 10.618 0.67 1.00 0.67 1.00 0.00 1.00 0.67 0.00 1 3 1 5 3 2 1 5 C H C H H H C H -9.726 2.00 3 A 49.27 17.22 10.35 9.26 5.35 3.85 2.07 1.45 1.20 1 1 1 1 1 2 2 1 2 P:y S P:x S S S S S S -5.478 -6.514 -5.478 -6.514 -6.514 10.618 10.618 -6.514 10.618 0.67 1.00 0.67 1.00 1.00 0.00 0.00 1.00 0.00 1 5 1 2 4 5 2 3 4 C H C H H H H H H -9.723 2.00 4 A 57.69 19.47 13.06 4.35 2.92 1.78 1 1 1 2 2 1 P:z S S S S P:x -5.478 -6.514 -6.514 10.618 10.618 -5.478 0.67 1.00 1.00 0.00 0.00 0.67 1 4 2 4 2 1 C H H H H C 0.766 0.00 5 A -33.48 19.70 19.65 19.64 19.63 12.12 12.12 12.10 12.10 6.27 2 1 1 1 1 2 2 2 2 1 S S S S S S S S S S 12.778 -6.514 -6.514 -6.514 -6.514 10.618 10.618 10.618 10.618 -13.960 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 3.569 0.00 6 A 64.65 20.00 17.96 -17.01 8.51 7.14 -6.07 5.25 -4.47 2.27 1 1 1 2 1 1 2 1 2 2 S P:x S P:x S P:z P:z P:y P:y S -6.514 -5.478 -6.514 12.106 -6.514 -5.478 12.106 -5.478 12.106 10.618 1.00 0.67 1.00 0.00 1.00 0.67 0.00 0.67 0.00 0.00 3 1 5 1 4 1 1 1 1 3 H C H C H C C C C H 3.572 0.00 7 A 47.95 29.47 26.62 -22.66 11.15 5.49 -4.67 3.36 1.69 1.05 1 1 1 2 1 1 2 1 2 2 S S P:y P:y S P:x P:x S S S -6.514 -6.514 -5.478 12.106 -6.514 -5.478 12.106 -6.514 10.618 10.618 1.00 1.00 0.67 0.00 1.00 0.67 0.00 1.00 0.00 0.00 5 2 1 1 4 1 1 3 5 2 H H C C H C C H H H 3.573 0.00 8 A 49.32 38.73 24.97 -21.27 6.89 -5.87 3.02 1.75 1.36 1 1 1 2 1 2 1 2 2 S S P:z P:z P:x P:x S S S -6.514 -6.514 -5.478 12.106 -5.478 12.106 -6.514 10.618 10.618 1.00 1.00 0.67 0.00 0.67 0.00 1.00 0.00 0.00 4 2 1 1 1 1 5 4 2 H H C C C C H H H