AMS 2021.101 r94406 2021-05-14 2022-10-04T11:35:09.000 SINGLE POINT DFT VWN TZP TZP 16.031300 VWN Restricted Restricted Carbon TZP 1s Hydrogen TZP 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 Basis Type TZP End EndEngine NOSYM 0 16.031300 1.712107 0.712044 2.665370 1 2 3 4 5 C H H H H 0.229697 -0.057391 -0.057386 -0.057480 -0.057440 0.189977 -0.047526 -0.047519 -0.047497 -0.047435 0.243507 -0.057146 -0.053852 -0.067711 -0.064798 -0.355395 0.971563 -0.719766 -0.805414 0.000000 -0.909013 1 2 3 4 5 C H H H H 0.338126 -0.084480 -0.084462 -0.084503 -0.084681 0.000208 0.000326 -0.000248 -0.000050 -0.000139 -0.000159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -17.062616 -9.531365 -9.531175 -9.530875 0.161009 1.926072 1.926181 1.926317 3.774973 3.775136 3.775354 9.157862 10.290452 10.290643 10.503027 10.503218 10.503381 22.620774 22.621645 22.622026 25.523678 25.524386 25.526073 27.939445 37.366645 37.369339 37.369992 42.447190 52.252464 52.253362 59.758872 59.762055 59.765538 64.633780 64.638189 64.647440 86.655851 117.492350 117.493574 117.496921 338.750922 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A -0.909013 -24.735448 0 0.00000000000083 0.00002808857004 0.00019169367778 1 2 3 4 5 C H H H H 0.3381 -0.0845 -0.0845 -0.0845 -0.0847 0.8276 1.0031 1.0031 1.0031 1.0033 2.8072 0.0814 0.0814 0.0814 0.0814 0.0271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -17.063 2.00 1 A 42.35 13.68 13.68 13.67 13.67 1.51 1.40 1.05 1.03 1 1 1 1 1 1 1 1 1 S S S S S P:z P:x P:y P:x -13.685 -6.353 -6.353 -6.353 -6.353 10.966 10.966 10.966 10.966 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1 2 4 3 5 4 5 2 3 C H H H H H H H H -9.531 2.00 2 A 28.21 25.97 14.65 14.63 7.05 4.52 1.17 1 1 1 1 1 1 2 S P:y S P:z P:x S S -6.353 -5.458 -6.353 -5.458 -5.458 -6.353 2.572 1.00 0.67 1.00 0.67 0.67 1.00 0.00 4 1 5 1 1 3 4 H C H C C H H -9.531 2.00 3 A 23.35 23.10 20.83 14.88 7.76 4.33 1.19 1 1 1 1 1 1 1 P:x P:z S S S S P:y -5.458 -5.458 -6.353 -6.353 -6.353 -6.353 -5.458 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1 1 5 3 2 4 1 C C H H H H C -9.531 2.00 4 A 27.66 20.49 17.24 16.45 9.92 3.30 1.15 1 1 1 1 1 1 2 S P:y P:x S P:z S S -6.353 -5.458 -5.458 -6.353 -5.458 -6.353 2.572 1.00 0.67 0.67 1.00 0.67 1.00 0.00 2 1 1 3 1 4 2 H C C H C H H 0.161 0.00 5 A 18.13 18.13 18.13 18.12 -10.68 8.30 8.30 8.30 8.29 2.70 2 2 2 2 2 1 1 1 1 1 S S S S S S S S S S 2.572 2.572 2.572 2.572 11.701 -6.353 -6.353 -6.353 -6.353 -13.685 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 2.00 5 2 4 3 1 2 5 4 3 1 H H H H C H H H H C 1.926 0.00 6 A 53.56 38.58 -30.99 9.88 -8.74 7.12 7.00 5.79 5.05 3.81 2.33 1.69 1.63 1 2 2 1 2 2 1 1 2 3 1 2 1 S S P:x S P:y S S P:x S S S S P:y -6.353 2.572 4.576 -6.353 4.576 2.572 -6.353 -5.458 2.572 42.104 -6.353 2.572 -5.458 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.67 0.00 0.00 1.00 0.00 0.67 5 5 1 4 1 4 3 1 3 5 2 2 1 H H C H C H H C H H H H C 1.926 0.00 7 A 41.47 29.88 -29.88 28.48 20.52 -7.85 5.58 2.95 2.58 2.02 -2.00 1.86 1.46 1 2 2 1 2 2 1 3 1 3 2 2 1 S S P:z S S P:y P:z S S S P:x S P:y -6.353 2.572 4.576 -6.353 2.572 4.576 -5.458 42.104 -6.353 42.104 4.576 2.572 -5.458 1.00 0.00 0.00 1.00 0.00 0.00 0.67 0.00 1.00 0.00 0.00 0.00 0.67 4 4 1 3 3 1 1 4 2 3 1 2 1 H H C H H C C H H H C H C 1.926 0.00 8 A 49.71 35.79 -23.14 19.07 13.76 -9.84 -6.74 4.32 3.53 3.21 2.33 1.84 1.36 1.26 1 2 2 1 2 2 2 1 3 1 2 1 3 1 S S P:y S S P:z P:x P:y S S S P:z S P:x -6.353 2.572 4.576 -6.353 2.572 4.576 4.576 -5.458 42.104 -6.353 2.572 -5.458 42.104 -5.458 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 0.00 1.00 0.00 0.67 0.00 0.67 2 2 1 3 3 1 1 1 2 4 4 1 3 1 H H C H H C C C H H H C H C 3.775 0.00 9 A 45.53 28.90 24.26 -21.69 16.46 10.45 -7.03 5.07 4.18 -3.74 3.73 -3.34 3.21 -1.21 -1.09 -1.08 2 1 1 2 2 1 3 2 1 2 1 2 1 3 3 3 P:x P:x S S P:y P:y S P:z S S S S P:z S P:x S 4.576 -5.458 -6.353 2.572 4.576 -5.458 42.104 4.576 -6.353 2.572 -6.353 2.572 -5.458 42.104 54.616 42.104 0.00 0.67 1.00 0.00 0.00 0.67 0.00 0.00 1.00 0.00 1.00 0.00 0.67 0.00 0.00 0.00 1 1 5 5 1 1 5 1 2 2 3 3 1 2 1 3 C C H H C C H C H H H H C H C H 3.775 0.00 10 A 49.83 31.63 17.14 -15.25 14.74 -13.27 12.95 8.22 -4.94 -4.30 4.28 2.72 -1.27 -1.19 2 1 1 2 1 2 2 1 3 3 2 1 1 3 P:z P:z S S S S P:x P:x S S P:y P:y P:y P:z 4.576 -5.458 -6.353 2.572 -6.353 2.572 4.576 -5.458 42.104 42.104 4.576 -5.458 10.966 54.616 0.00 0.67 1.00 0.00 1.00 0.00 0.00 0.67 0.00 0.00 0.00 0.67 0.00 0.00 1 1 2 2 4 4 1 1 2 4 1 1 2 1 C C H H H H C C H H C C H C 3.775 0.00 11 A 46.32 29.40 20.21 -18.13 12.16 9.10 8.58 -8.11 7.72 -5.87 5.45 3.59 -3.20 -2.63 -1.28 -1.11 -1.04 2 1 1 2 2 1 2 2 1 3 1 1 2 3 1 3 3 P:y P:y S S P:z S P:x S P:z S P:x S S S P:x P:y S 4.576 -5.458 -6.353 2.572 4.576 -6.353 4.576 2.572 -5.458 42.104 -5.458 -6.353 2.572 42.104 10.966 54.616 42.104 0.00 0.67 1.00 0.00 0.00 1.00 0.00 0.00 0.67 0.00 0.67 1.00 0.00 0.00 0.00 0.00 0.00 1 1 3 3 1 4 1 4 1 3 1 2 2 4 3 1 2 C C H H C H C H C H C H H H H C H