AMS Ag and Au 2024.101 r121099 2024-04-19 2024-06-24T16:21:38.000 GEOMETRY OPTIMIZATION FREQUENCIES DFT VWN 61.987816 AuxInfo=1/0/N:2;1;3;4/rA:4nO0N0O0O0/rB:;;;/rC:1.2554,0,0;;-.6277,1.0872,0;-.6277,-1.0872,0; VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 24.55000 2.85000 1 3 232.28765755 298.01904666 Ethanol DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) System GeometryFile no3.xyz Charge -1 end Task GeometryOptimization Properties NormalModes yes End Engine ADF title Ag and Au basis type TZP core none end relativity level scalar formalism ZORA end Solvation solv name=ethanol end EndEngine 15.99491400 14.00307400 15.99491400 15.99491400 O N O O D(3H) -1 SCF CONVERGED 61.987816 AuxInfo=1/0/N:2;1;3;4/rA:4nO0N0O0O0/rB:;;;/rC:1.2554,0,0;;-.6277,1.0872,0;-.6277,-1.0872,0; 0.373756 15.62421400 0.79487900 16.71780992 707.23123008 707.23123008 826.52870029 1081.54052840 1353.27674474 1353.27674474 O N O O -0.42462056 -0.23017811 0.00000000 -0.27970207 0.10951662 -0.00000000 0.16308339 0.50557011 -0.00000000 0.50640806 -0.37127056 0.00000000 -0.16625907 0.58786782 0.00000000 -0.10951662 -0.27970207 -0.00000000 0.56948915 0.00016387 -0.00000000 -0.30735152 -0.34316080 0.00000000 0.00000000 -0.00000000 0.26044428 0.00000000 0.00000000 -0.89247203 -0.00000000 0.00000000 0.26044429 -0.00000000 0.00000000 0.26044429 0.57735027 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.28867513 0.50000000 -0.00000000 -0.28867513 -0.50000000 -0.00000000 0.08932415 -0.06938136 -0.00000000 -0.17860938 0.83053679 -0.00000000 0.18333420 -0.36108217 -0.00000000 -0.11629113 -0.29664686 -0.00000000 0.41535890 0.01492067 -0.00000000 -0.83053679 -0.17860938 0.00000000 0.12365809 -0.07908938 0.00000000 0.18809340 0.22053595 0.00000000 4.27724830 4.27724830 19.03289636 0.00000000 1016.24475263 1016.24475263 1.00000000 298.15000000 135.02071693 135.02071714 270.04143407 8 D(3H) 298.15000000 38.290636 19.553199 0.891064 58.741174 0.888729 0.888729 8.829525 10.606983 2.980671 2.980671 2.779868 8.747484 1 2 3 4 O N O O -0.45522563 0.36540929 -0.45509183 -0.45509183 -0.54852642 0.64398644 -0.54773001 -0.54773001 -0.65695244 0.74061233 -0.54182995 -0.54182995 -28.241300 30.024420 4.890518 -35.800526 -2.801005 0.000000 -31.927906 1 2 3 4 O N O O -0.57662001 0.72986004 -0.57662001 -0.57662001 0.00000015 -0.00000000 0.00000000 0.000000 -2.80014518 0.00000000 0.00000000 -2.80014502 -0.00000000 5.60029019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 2 3 4 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1 1 2 3 4 5 6 7 1 2 3 4 5 6 1 2 3 4 5 6 2.00000000 2.00000000 2.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.00000000 0.00000000 0.00000000 0.00000000 2.00000000 2.00000000 2.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.00000000 2.00000000 2.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -506.670538 -383.868452 -30.871113 -14.337598 3.745878 10.046200 12.738970 24.691878 45.184145 54.742864 64.572105 149.546451 233.822705 417.268934 1856.419622 3458.728979 -5.291120 16.383144 48.213300 117.849534 -506.670585 -25.246667 -12.371370 -7.388642 5.411904 7.855584 11.951483 17.016658 30.415420 41.338848 46.807552 57.035424 74.641424 110.062847 124.938197 194.606806 424.659519 3486.556943 -506.670585 -25.246667 -12.371370 -7.388642 5.411904 7.855584 11.951483 17.016658 30.415420 41.338848 46.807552 57.035424 74.641424 110.062847 124.938197 194.606806 424.659519 3486.556943 35.091346 -13.134910 -1.727662 7.418432 18.146191 46.673852 92.108044 125.983625 -7.010369 12.418474 24.164961 35.036017 63.504746 115.550020 -7.010369 12.418474 24.164961 35.036017 63.504746 115.550020 AA1 AA1 AA1 AA1 AA1 AA1 AA1 AA1 AA1 AA1 AA1 AA1 AA1 AA1 AA1 AA1 AA2 AA2 AA2 AA2 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:1 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 EE1:2 AAA1 AAA2 AAA2 AAA2 AAA2 AAA2 AAA2 AAA2 EEE1:1 EEE1:1 EEE1:1 EEE1:1 EEE1:1 EEE1:1 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 EEE1:2 -1.17332835 -31.927906 -1 GEOMETRY CONVERGED EE1 AA1 AA1 AA1 EE1 AA1 AAA2 EE1 EE1 EEE1 AA2 AAA2 AA1 EE1 AAA2 EE1 AA1 EE1 EEE1 AA1 AA2 EE1 AAA2 EEE1 AA1 EE1 EEE1 AAA1 EE1 AA1 AAA2 EE1 AA2 AA1 EE1 EEE1 AA1 EE1 AAA2 EE1 EEE1 AA2 EE1 AAA2 AA1 EE1 AA1 AA1 EE1 AA1 AA1 EE1 1 1 2 3 2 4 1 3 4 1 1 2 5 5 3 6 6 7 2 7 2 8 4 3 8 9 4 1 10 9 5 11 3 10 12 5 11 13 6 14 6 4 15 7 12 16 13 14 17 15 16 18 4.00 2.00 2.00 2.00 4.00 2.00 2.00 4.00 4.00 4.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -506.6703 -506.6703 -383.8682 -30.8711 -25.2467 -14.3376 -13.1349 -12.3714 -7.3886 -7.0104 -5.2911 -1.7277 3.7459 5.4119 7.4184 7.8556 10.0462 11.9515 12.4185 12.7390 16.3831 17.0166 18.1462 24.1649 24.6919 30.4154 35.0360 35.0913 41.3388 45.1841 46.6738 46.8075 48.2133 54.7428 57.0354 63.5047 64.5721 74.6414 92.1080 110.0628 115.5500 117.8495 124.9381 125.9836 149.5464 194.6067 233.8226 417.2687 424.6593 1856.4186 3458.7271 3486.5551