AMS 2021.101 r94406 2021-05-14 2022-10-04T11:34:48.000 SINGLE POINT DFT VWN DZ DZ 16.031300 VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 197.626203 237.616163 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=1.700 H -0.8686675855335961 0.0885211359960405 0.7189951264909012 adf.R=1.350 H -1.823104888197335 -1.351172146793479 0.3629997799276274 adf.R=1.350 H -1.345886236865466 -0.2646971224404758 -0.9416972654733862 adf.R=1.350 H -0.1349776426591791 -1.265626199989608 -0.1402976409451494 adf.R=1.350 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 1.732108 0.696043 2.773566 1 2 3 4 5 C H H H H 0.217583 -0.054331 -0.054512 -0.054265 -0.054475 0.197860 -0.049401 -0.049256 -0.049326 -0.049876 0.239613 -0.055800 -0.052213 -0.067316 -0.064284 -0.343456 0.935318 -0.687397 -0.798416 0.000094 0.000000 -0.893858 1 2 3 4 5 C H H H H -1.100734 0.275322 0.274781 0.275566 0.275065 0.001119 -0.001320 0.001175 -0.002484 0.000679 0.001366 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 -17.156713 -9.610931 -9.607638 -9.604536 0.856014 3.624467 3.625827 3.627134 10.732010 10.736337 10.737970 20.172680 24.287849 24.289128 24.290924 34.168607 A A A A A A A A A A A A A A A A -0.893858 -24.323060 0 0.00000000000198 0.00012403448687 0.00071755746811 1 2 3 4 5 C H H H H -1.1007 0.2753 0.2748 0.2756 0.2751 1.4532 0.7247 0.7252 0.7244 0.7249 3.6476 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 -17.157 2.00 1 A 72.58 8.18 8.17 8.16 8.15 -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 5 4 3 C H H H H H H H H -9.611 2.00 2 A 45.93 22.12 13.67 5.96 5.27 3.41 1.52 1.42 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 -9.608 2.00 3 A 47.45 17.79 13.35 8.98 4.24 4.22 2.14 1.00 1 1 1 1 2 1 2 2 P:y S P:x S S S S S -5.593 -6.379 -5.593 -6.379 10.963 -6.379 10.963 10.963 0.67 1.00 0.67 1.00 0.00 1.00 0.00 0.00 1 5 1 2 5 4 2 4 C H C H H H H H -9.605 2.00 4 A 59.29 19.36 11.35 4.61 2.71 1.84 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 0.856 0.00 5 A -31.88 20.02 19.99 19.98 19.95 11.42 11.42 11.41 11.40 6.13 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 3.624 0.00 6 A 59.92 29.46 23.54 -20.54 6.16 -5.37 4.22 2.06 -1.80 1.45 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 3.626 0.00 7 A 38.26 36.06 29.68 -25.91 10.21 9.16 1.71 -1.49 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 3.627 0.00 8 A 56.92 31.98 25.22 -22.03 6.50 -5.68 4.72 1.39 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