AMS 2021.101 r94406 2021-05-14 2022-10-04T11:34:51.000 SINGLE POINT DFT VWN DZ DZ 16.031300 VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 198.319015 254.626241 Water 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 adf.R=2.00 H -0.8686675855335961 0.0885211359960405 0.7189951264909012 adf.R=1.30 H -1.823104888197335 -1.351172146793479 0.3629997799276274 adf.R=1.30 H -1.345886236865466 -0.2646971224404758 -0.9416972654733862 adf.R=1.30 H -0.1349776426591791 -1.265626199989608 -0.1402976409451494 adf.R=1.30 End BondOrders 2 1 1.0 3 1 1.0 4 1 1.0 5 1 1.0 End End Engine ADF Solvation Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End EndEngine NOSYM 0 16.031300 1.652103 0.724045 2.718132 1 2 3 4 5 C H H H H 0.216595 -0.054082 -0.054270 -0.054021 -0.054221 0.196770 -0.049118 -0.049003 -0.049061 -0.049588 0.238899 -0.055612 -0.052024 -0.067155 -0.064108 -0.343456 0.933575 -0.685901 -0.798162 -0.000235 0.000000 -0.894179 1 2 3 4 5 C H H H H -1.106093 0.276659 0.276122 0.276899 0.276414 0.000901 -0.001501 0.001165 -0.002399 0.000637 0.001498 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 -17.140713 -9.594387 -9.591257 -9.588155 0.857891 3.644059 3.645392 3.646535 10.730487 10.734759 10.735983 20.185959 24.301373 24.302516 24.304366 34.179274 A A A A A A A A A A A A A A A A -0.894179 -24.331795 0 0.00000000000198 0.00012403448687 0.00071714461676 1 2 3 4 5 C H H H H -1.1061 0.2767 0.2761 0.2769 0.2764 1.4537 0.7233 0.7239 0.7231 0.7236 3.6523 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 -17.141 2.00 1 A 72.60 8.17 8.16 8.15 8.14 -1.33 -1.33 -1.33 -1.33 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 3 5 2 4 2 4 5 3 C H H H H H H H H -9.594 2.00 2 A 46.16 22.04 13.47 6.03 5.27 3.34 1.57 1.44 1 1 1 1 2 1 1 2 P:x S P:y S S S P:z S -5.593 -6.379 -5.593 -6.379 10.963 -6.379 -5.593 10.963 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 -9.591 2.00 3 A 47.74 17.64 12.98 9.35 4.21 3.91 2.23 1 1 1 1 2 1 2 P:y S P:x S S S S -5.593 -6.379 -5.593 -6.379 10.963 -6.379 10.963 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 -9.588 2.00 4 A 59.16 19.61 10.99 4.69 2.63 2.06 1 1 1 2 2 1 P:z S S S S P:x -5.593 -6.379 -6.379 10.963 10.963 -5.593 0.67 1.00 1.00 0.00 0.00 0.67 1 4 2 4 2 1 C H H H H C 0.858 0.00 5 A -31.87 20.00 19.98 19.96 19.94 11.44 11.44 11.43 11.42 6.10 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 2 4 1 C H H H H H H H H C 3.644 0.00 6 A 60.94 28.52 23.56 -20.60 5.77 -5.05 4.06 2.37 -2.07 1.47 1 1 1 2 1 2 1 1 2 2 S S P:x P:x P:z P:z S P:y P:y S -6.379 -6.379 -5.593 11.759 -5.593 11.759 -6.379 -5.593 11.759 10.963 1.00 1.00 0.67 0.00 0.67 0.00 1.00 0.67 0.00 0.00 3 5 1 1 1 1 4 1 1 3 H H C C C C H C C H 3.645 0.00 7 A 39.42 36.88 29.31 -25.64 9.30 8.15 1.83 -1.60 1 1 1 2 1 1 1 2 S S P:y P:y S S P:x P:x -6.379 -6.379 -5.593 11.759 -6.379 -6.379 -5.593 11.759 1.00 1.00 0.67 0.00 1.00 1.00 0.67 0.00 2 5 1 1 3 4 1 1 H H C C H H C C 3.647 0.00 8 A 58.13 30.72 25.37 -22.20 6.30 -5.51 4.89 1.42 1 1 1 2 1 2 1 2 S S P:z P:z P:x P:x S S -6.379 -6.379 -5.593 11.759 -5.593 11.759 -6.379 10.963 1.00 1.00 0.67 0.00 0.67 0.00 1.00 0.00 4 2 1 1 1 1 5 4 H H C C C C H H