AMS 2021.101 r94406 2021-05-14 2022-10-04T11:35:03.000 SINGLE POINT DFT VWN DZP DZP 16.031300 VWN Restricted Restricted Carbon DZP 1s Hydrogen DZP 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 DZP End EndEngine NOSYM 0 16.031300 1.624101 0.744046 2.586448 1 2 3 4 5 C H H H H 0.238709 -0.059652 -0.059631 -0.059746 -0.059680 0.206120 -0.051553 -0.051536 -0.051526 -0.051505 0.257831 -0.060262 -0.056578 -0.072114 -0.068876 -0.343456 0.957923 -0.714545 -0.806116 0.000000 -0.906195 1 2 3 4 5 C H H H H -0.018814 0.004636 0.004799 0.004655 0.004724 0.000008 0.000477 -0.000280 0.000021 -0.000137 -0.000029 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 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 -17.190863 -9.690524 -9.690306 -9.690007 0.677752 3.422477 3.422885 3.423130 8.724495 8.725066 8.726182 10.145824 10.145960 14.726742 20.771873 20.773207 20.774948 22.487520 22.488364 22.488772 32.958601 39.270785 39.271873 39.272635 43.177460 43.180345 43.181025 45.989533 52.034284 52.035128 70.944957 70.946672 70.949638 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 -0.906195 -24.658766 0 0.00000000000198 0.00002715959350 0.00018922206179 1 2 3 4 5 C H H H H -0.0188 0.0046 0.0048 0.0047 0.0047 1.1553 0.9258 0.9256 0.9258 0.9257 2.8437 0.0696 0.0696 0.0696 0.0696 0.0199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -17.191 2.00 1 A 58.03 10.50 10.50 10.50 10.50 -1.22 -1.22 -1.22 -1.22 1 1 1 1 1 2 2 2 2 S S S S S S S S S -13.825 -6.379 -6.379 -6.379 -6.379 10.963 10.963 10.963 10.963 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1 2 4 3 5 4 3 5 2 C H H H H H H H H -9.691 2.00 2 A 28.11 21.20 20.43 12.75 7.59 2.17 2.09 1.67 1.46 1 1 1 1 1 2 2 1 1 P:y S S P:x P:z S S S S -5.593 -6.379 -6.379 -5.593 -5.593 10.963 10.963 -6.379 -6.379 0.67 1.00 1.00 0.67 0.67 0.00 0.00 1.00 1.00 1 4 5 1 1 4 5 3 2 C H H C C H H H H -9.690 2.00 3 A 25.73 22.41 20.64 13.11 7.62 3.38 2.12 1.34 1.07 1 1 1 1 1 1 2 2 1 P:z P:x S S S S S S P:x -5.593 -5.593 -6.379 -6.379 -6.379 -6.379 10.963 10.963 10.945 0.67 0.67 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1 1 3 5 4 2 3 5 4 C C H H H H H H H -9.690 2.00 4 A 28.72 20.03 15.13 13.29 11.26 4.75 2.95 1.15 1.05 1.02 1 1 1 1 1 1 2 2 1 1 S P:y P:z P:x S S S S P:y P:z -6.379 -5.593 -5.593 -5.593 -6.379 -6.379 10.963 10.963 10.945 10.945 1.00 0.67 0.67 0.67 1.00 1.00 0.00 0.00 0.00 0.00 2 1 1 1 3 4 2 3 4 3 H C C C H H H H H H 0.678 0.00 5 A -36.03 21.07 21.06 21.06 21.06 12.18 12.18 12.18 12.18 6.76 2 1 1 1 1 2 2 2 2 1 S S S S S S S S S S 12.744 -6.379 -6.379 -6.379 -6.379 10.963 10.963 10.963 10.963 -13.825 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 5 3 4 2 1 C H H H H H H H H C 3.422 0.00 6 A 71.12 23.10 -18.47 9.09 9.00 7.55 -7.20 7.13 -2.46 1 1 2 1 1 1 2 1 1 S P:x P:x S P:y S P:y S P:x -6.379 -5.593 11.759 -6.379 -5.593 -6.379 11.759 -6.379 10.945 1.00 0.67 0.00 1.00 0.67 1.00 0.00 1.00 0.00 5 1 1 4 1 3 1 2 5 H C C H C H C H H 3.423 0.00 7 A 61.78 29.73 -23.77 20.44 12.62 2.61 -2.45 -2.09 1 1 2 1 1 1 1 2 S P:z P:z S S P:y P:z P:y -6.379 -5.593 11.759 -6.379 -6.379 -5.593 10.945 11.759 1.00 0.67 0.00 1.00 1.00 0.67 0.00 0.00 4 1 1 3 2 1 4 1 H C C H H C H C 3.423 0.00 8 A 51.44 43.16 20.84 -16.67 9.24 -7.39 2.37 -1.90 -1.47 -1.08 1 1 1 2 1 2 1 2 1 1 S S P:y P:y P:x P:x P:z P:z P:y P:x -6.379 -6.379 -5.593 11.759 -5.593 11.759 -5.593 11.759 10.945 10.945 1.00 1.00 0.67 0.00 0.67 0.00 0.67 0.00 0.00 0.00 2 3 1 1 1 1 1 1 2 3 H H C C C C C C H H