AMS 2024.102 r122055 2024-06-07 2026-01-19T17:12:29.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 212.997851 AuxInfo=1/0/N:3;1;2;4;5;6/rA:6nAuH0C0H0H0H0/rB:;;;;;/rC:0,0,.3132;0,0,1.9493;0,0,-1.8047;.5089,.8815,-2.2202;.5089,-.8815,-2.2202;-1.0179,0,-2.2202; Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Symmetry SymmetrizeTolerance 0.001 End System Atoms Au 0.00000000000000 0.00000000000000 0.58274039359976 H -0.00000000000000 -0.00000000000000 2.18740363950487 C 0.00000000000000 0.00000000000000 -1.72231969911081 H 0.61365043790039 1.06287373653037 -2.41683033133127 H 0.61365043790039 -1.06287373653037 -2.41683033133127 H -1.22730087580078 0.00000000000000 -2.41683033133127 End Charge -1 Symmetrize Yes End task GeometryOptimization GeometryOptimization Convergence Quality VeryGood End End Engine ADF Relativity Level Scalar End SpinPolarization 0 AddDiffuseFit True Basis PerAtomType Symbol Au Type QZ4P End Type TZ2P Core none End XC Hybrid PBE0 End Dependency bas 4e-3 End Integration accint 7 End Save TAPE10 TAPE21 SCF converge 1e-7 1e-7 iterations 1000 End Symmetry C(3v) EndEngine C(3V) -1 SCF CONVERGED 212.997851 AuxInfo=1/0/N:3;1;2;4;5;6/rA:6nAuH0C0H0H0H0/rB:;;;;;/rC:0,0,.3132;0,0,1.9493;0,0,-1.8047;.5089,.8815,-2.2202;.5089,-.8815,-2.2202;-1.0179,0,-2.2202; 1890.66755900 276.43903700 2169.34643292 1 2 3 4 5 6 Au H C H H H 0.09166380 -0.53207556 -0.10168043 -0.15265212 -0.15265212 -0.15260358 0.05344926 -0.57096943 -0.38974308 -0.03092973 -0.03092973 -0.03087729 -0.17643653 -0.41194060 -0.50580311 0.04143327 0.04143327 0.01131370 -14.679265 31.010554 -16.864162 -30.701717 0.000000 -31.234590 1 2 3 4 5 6 Au H C H H H 0.03725529 -0.52342655 0.07236370 -0.19539748 -0.19539748 -0.19539748 -0.00000000 0.00000000 -0.35118586 0.351186 4.82715973 0.00000000 0.00000000 4.82715973 0.00000000 -9.65431945 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 1 2 3 4 5 6 7 8 9 10 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 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 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 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 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 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 0.00000000 0.00000000 0.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 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 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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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 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -80769.517412 -14283.681899 -12340.683394 -3385.159005 -2819.760204 -2217.550975 -740.075456 -554.030883 -330.524745 -272.447591 -107.852020 -81.624154 -81.586271 -58.185299 -13.437989 -5.514217 -1.514816 -1.354749 4.371987 5.188427 7.150982 8.297871 11.573973 13.185415 14.380490 15.395280 16.367233 20.743260 24.190681 30.391017 35.043663 35.826391 38.271778 39.380263 41.524736 52.887575 54.487790 58.273810 64.564689 69.707686 77.308571 86.610412 91.746181 99.447411 106.759363 119.395188 129.099793 135.415511 137.453341 151.376678 159.950886 176.636742 186.662835 212.928287 222.157261 270.447897 460.573809 467.792796 494.274105 550.083653 860.620623 1305.692580 1385.433539 1535.194112 2302.304198 2338.440857 2736.374809 3476.696167 3674.798217 8850.780018 9595.857598 10495.011641 23519.142573 30365.642566 46910.540201 65453.366373 92102.226822 180784.558028 298230.139552 458374.788207 902405.752090 1040770.116472 2483657.093181 2342968.695645 8344475.318844 2721139899.999999 2721139900.000004 -81.586315 15.334288 29.476260 41.436292 84.332523 103.699582 119.431596 185.093735 467.769228 2302.269716 -12340.672827 -2819.787766 -2217.586125 -2217.555965 -554.025061 -330.515010 -330.491697 -81.599473 -81.558450 -57.862664 -5.703435 -2.557300 -2.501523 4.412984 6.484174 8.373884 8.665202 9.702161 11.564744 15.531799 17.652977 17.908796 21.974523 23.727818 24.243244 29.837516 35.799701 39.086422 42.010985 42.255242 44.828823 57.196162 59.377235 65.027704 68.123044 75.050015 75.477465 84.446859 87.548835 90.390483 99.859948 101.273779 112.593657 120.742813 131.924142 133.078137 154.559775 160.105023 180.481743 210.536940 252.219366 256.074952 452.503341 469.389319 476.116920 841.725312 846.239766 1295.630110 2304.494533 2313.474901 2709.550589 2715.979054 3660.321307 9550.146866 9560.983242 10474.168666 30334.780769 46828.224087 46847.710168 92054.802194 298174.045193 902381.688782 2342965.110502 -12340.672827 -2819.787766 -2217.586125 -2217.555965 -554.025061 -330.515010 -330.491697 -81.599473 -81.558450 -57.862664 -5.703435 -2.557300 -2.501523 4.412984 6.484174 8.373884 8.665202 9.702161 11.564744 15.531799 17.652977 17.908796 21.974523 23.727818 24.243244 29.837516 35.799701 39.086422 42.010985 42.255242 44.828823 57.196162 59.377235 65.027704 68.123044 75.050015 75.477465 84.446859 87.548835 90.390483 99.859948 101.273779 112.593657 120.742813 131.924142 133.078137 154.559775 160.105023 180.481743 210.536940 252.219366 256.074952 452.503341 469.389319 476.116920 841.725312 846.239766 1295.630110 2304.494533 2313.474901 2709.550589 2715.979054 3660.321307 9550.146866 9560.983242 10474.168666 30334.780769 46828.224087 46847.710168 92054.802194 298174.045193 902381.688782 2342965.110502 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 -1.14784948 -31.234590 -1 GEOMETRY CONVERGED A1 A1 A1 E1 A1 E1 A1 E1 E1 A1 A1 A1 E1 A1 E1 E1 A1 A1 A1 E1 A2 A1 E1 A1 E1 A1 E1 A1 E1 E1 A1 A1 A1 E1 A1 E1 A1 A1 E1 E1 E1 E1 A1 A1 A1 A2 A1 E1 A1 E1 E1 A1 E1 E1 A1 E1 A2 E1 A1 A1 E1 A1 A1 E1 A1 A2 A1 E1 E1 E1 A1 A1 E1 A1 E1 A1 E1 E1 A1 E1 E1 A1 A2 E1 A1 E1 E1 A1 A1 E1 E1 A2 A1 E1 A1 A2 E1 A1 E1 E1 A1 A1 A1 E1 A1 E1 A1 E1 A2 A1 E1 A1 A1 E1 E1 A1 E1 A1 A2 A1 E1 E1 A1 A1 E1 E1 A1 E1 A1 A1 A1 A2 A1 E1 E1 A1 E1 E1 A1 A1 E1 A1 A1 E1 E1 A1 E1 A1 A1 E1 A1 E1 E1 A1 A1 E1 A1 A1 E1 A1 A1 E1 A1 A1 E1 A1 A1 A1 1 2 3 1 4 2 5 3 4 6 7 8 5 9 6 7 10 11 12 8 1 13 9 14 10 15 11 16 12 13 17 18 19 14 20 15 21 22 16 17 18 19 23 24 25 2 26 20 27 21 22 28 23 24 29 25 3 26 30 31 27 32 33 28 34 4 35 29 30 31 36 37 32 38 33 39 34 35 40 36 37 41 5 38 42 39 40 43 44 41 42 6 45 43 46 7 44 47 45 46 48 49 50 47 51 48 52 49 8 53 50 54 55 51 52 56 53 57 9 58 54 55 59 60 56 57 61 58 62 63 64 10 65 59 60 66 61 62 67 68 63 69 70 64 65 71 66 72 73 67 74 68 69 75 76 70 77 78 71 79 80 72 81 82 73 84 83 85 2.00 2.00 2.00 4.00 2.00 4.00 2.00 4.00 4.00 2.00 2.00 2.00 4.00 2.00 4.00 4.00 2.00 2.00 2.00 4.00 2.00 2.00 4.00 2.00 4.00 2.00 4.00 2.00 4.00 4.00 2.00 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 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 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 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 -80769.4744 -14283.6743 -12340.6768 -12340.6663 -3385.1572 -2819.7863 -2819.7587 -2217.5849 -2217.5548 -2217.5498 -740.0751 -554.0306 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1535.1933 2302.2685 2302.3030 2304.4933 2313.4737 2338.4396 2709.5491 2715.9776 2736.3734 3476.6943 3660.3194 3674.7963 8850.7753 9550.1418 9560.9782 9595.8525 10474.1631 10495.0061 23519.1301 30334.7646 30365.6264 46828.1992 46847.6852 46910.5152 65453.3316 92054.7532 92102.1778 180784.4619 298173.8866 298229.9809 458374.5444 902381.2088 902405.2721 1040769.5628 2342963.8642 2342967.4493 2483655.7720 8344470.8800 0.00006483121514 0.00009479305186 0.00014731958316 1 2 3 4 5 6 Au H C H H H 0.0373 -0.5234 0.0724 -0.1954 -0.1954 -0.1954 11.2203 1.4738 3.0775 1.1071 1.1071 1.1071 24.1076 0.0443 2.8143 0.0831 0.0831 0.0831 29.6255 0.0053 0.0340 0.0052 0.0052 0.0052 14.0093 0.0000 0.0019 0.0000 0.0000 0.0000