AMS 2021.101 r94406 2021-05-14 2022-10-04T11:34:50.000 SINGLE POINT DFT Becke88 LYP Becke88 LYP DZ DZ 16.031300 Restricted Restricted Carbon DZ 1s Hydrogen DZ DFT Exchange only == 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 BLYP End EndEngine NOSYM 0 16.031300 1.588099 0.664041 2.723435 1 2 3 4 5 C H H H H 0.269545 -0.067248 -0.067546 -0.067246 -0.067506 0.247924 -0.061810 -0.061996 -0.061870 -0.062247 0.278508 -0.065775 -0.062500 -0.076542 -0.073692 -0.343705 0.859210 -0.628246 -0.720467 0.000000 -0.833207 1 2 3 4 5 C H H H H -0.861527 0.215660 0.214911 0.215763 0.215193 0.000507 -0.002226 0.001462 -0.002845 0.000903 0.002338 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 -17.178890 -9.606223 -9.603040 -9.600482 0.722624 3.591568 3.593364 3.594235 10.628281 10.632907 10.634131 19.473920 23.936387 23.937965 23.939952 33.956250 A A A A A A A A A A A A A A A A -0.833207 -22.672666 0 0.00000000000211 0.00011810949598 0.00074113193475 1 2 3 4 5 C H H H H -0.8615 0.2157 0.2149 0.2158 0.2152 1.3909 0.7843 0.7851 0.7842 0.7848 3.4707 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 -17.179 2.00 1 A 69.58 9.00 8.99 8.98 8.97 -1.37 -1.37 -1.37 -1.37 1 1 1 1 1 2 2 2 2 S S S S S S S S S -13.746 -6.532 -6.532 -6.532 -6.532 10.383 10.383 10.383 10.383 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 -9.606 2.00 2 A 43.65 24.06 13.95 6.17 4.92 4.70 1.26 1 1 1 1 2 1 2 P:x S P:y S S S S -5.350 -6.532 -5.350 -6.532 10.383 -6.532 10.383 0.67 1.00 0.67 1.00 0.00 1.00 0.00 1 3 1 5 3 2 5 C H C H H H H -9.603 2.00 3 A 44.28 20.08 13.43 10.20 4.16 4.10 2.09 1 1 1 1 1 2 2 P:y S P:x S S S S -5.350 -6.532 -5.350 -6.532 -6.532 10.383 10.383 0.67 1.00 0.67 1.00 1.00 0.00 0.00 1 5 1 2 4 5 2 C H C H H H H -9.600 2.00 4 A 57.04 22.02 11.33 4.50 2.32 1.63 1.20 1 1 1 2 2 1 1 P:z S S S S S P:x -5.350 -6.532 -6.532 10.383 10.383 -6.532 -5.350 0.67 1.00 1.00 0.00 0.00 1.00 0.67 1 4 2 4 2 3 1 C H H H H H C 0.723 0.00 5 A -33.54 19.30 19.28 19.27 19.26 12.35 12.34 12.33 12.33 6.93 2 1 1 1 1 2 2 2 2 1 S S S S S S S S S S 12.665 -6.532 -6.532 -6.532 -6.532 10.383 10.383 10.383 10.383 -13.746 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 3.592 0.00 6 A 64.59 22.21 -18.70 18.40 5.80 -4.89 4.83 4.64 -3.91 3.27 2.44 1 1 2 1 1 2 1 1 2 2 1 S P:x P:x S P:y P:y S P:z P:z S S -6.532 -5.350 11.931 -6.532 -5.350 11.931 -6.532 -5.350 11.931 10.383 -6.532 1.00 0.67 0.00 1.00 0.67 0.00 1.00 0.67 0.00 0.00 1.00 3 1 1 5 1 1 4 1 1 3 2 H C C H C C H C C H H 3.593 0.00 7 A 47.28 29.98 26.70 -22.49 9.95 5.55 -4.67 3.04 2.40 1.53 1 1 1 2 1 1 2 1 2 2 S S P:y P:y S P:x P:x S S S -6.532 -6.532 -5.350 11.931 -6.532 -5.350 11.931 -6.532 10.383 10.383 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 3.594 0.00 8 A 52.94 35.33 27.60 -23.26 4.89 -4.12 2.70 2.00 1.79 1 1 1 2 1 2 2 1 2 S S P:z P:z P:x P:x S S S -6.532 -6.532 -5.350 11.931 -5.350 11.931 10.383 -6.532 10.383 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