AMS 2024.102 r122055 2024-06-07 2025-11-04T16:14:19.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 228.974777 AuxInfo=1/0/N:1;3;2;4;5;6/rA:6nAuH0Si0H0H0H0/rB:;;;;;/rC:0,0,.6358;0,0,2.2943;0,0,-1.7527;.6699,1.1604,-2.4601;.6699,-1.1604,-2.4601;-1.3399,0,-2.4601; 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 Si 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 228.974777 AuxInfo=1/0/N:1;3;2;4;5;6/rA:6nAuH0Si0H0H0H0/rB:;;;;;/rC:0,0,.6358;0,0,2.2943;0,0,-1.7527;.6699,1.1604,-2.4601;.6699,-1.1604,-2.4601;-1.3399,0,-2.4601; 2979.58385800 131.52444900 3119.55452085 1 2 3 4 5 6 Au H Si H H H -0.17866769 -0.50992011 1.01143764 -0.44096773 -0.44096773 -0.44091438 -0.22032956 -0.44569003 0.64821362 -0.32739987 -0.32739987 -0.32739429 -0.40704760 -0.29741215 0.58619214 -0.28401826 -0.28401826 -0.31369589 -13.923665 27.168831 -13.716446 -26.498908 0.000000 -26.970189 1 2 3 4 5 6 Au H Si H H H 0.06105675 -0.50354136 0.37280457 -0.31010665 -0.31010665 -0.31010665 0.00000000 0.00000000 0.22712988 0.227130 7.60625148 -0.00000000 -0.00000000 7.60625148 0.00000000 -15.21250295 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 88 89 90 91 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 74 75 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 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 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 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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 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 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 -80770.518434 -14284.618056 -12341.660794 -3386.107078 -2820.713789 -2218.491869 -1801.573651 -741.026566 -554.982952 -331.471946 -140.184328 -108.803841 -93.993427 -82.572147 -82.530849 -59.153042 -9.891402 -6.105078 -2.417272 -1.763429 4.187780 4.618683 5.751743 6.603312 8.774432 11.797457 12.418387 13.528443 14.758340 16.093473 17.098417 19.217532 25.510009 29.020147 32.526513 34.134975 37.591549 39.996073 40.655259 40.778594 43.891816 53.687454 59.404491 62.497927 72.971536 78.359560 88.301781 91.427584 94.733076 99.193849 105.490733 118.607495 126.492592 135.560266 149.273825 169.605616 220.577664 261.285370 269.349721 308.386235 458.270707 466.895541 489.978041 549.494436 859.708675 1304.900040 1384.841573 2301.422418 2332.830051 2735.731282 3475.898772 3673.470840 4135.810035 8850.322728 9595.608486 10495.859393 23518.986643 30363.999337 46911.034410 65453.716366 92100.638687 180785.482679 298228.780222 458376.034486 902404.862479 1040771.003927 2483657.246635 2342968.411262 8344475.273211 2721139899.999999 2721139900.000000 -82.530889 14.771850 22.050459 40.543196 46.801334 83.327608 105.274172 118.524207 466.785926 2301.278124 -12341.656483 -2820.743056 -2218.522461 -2218.497049 -554.975790 -331.460666 -331.451041 -94.057834 -82.555212 -82.524934 -58.806933 -4.755173 -3.613131 -3.420368 3.778967 5.530685 5.922856 7.745932 8.635625 9.328381 11.551779 13.094975 15.553156 20.043370 20.642967 22.547561 23.462446 24.058991 27.417222 30.169794 34.473616 39.585977 40.519518 42.259174 43.539657 50.380300 55.518389 58.060582 74.054619 74.641818 78.032422 79.637592 83.085739 84.197501 97.904205 102.730122 107.175201 119.807646 123.283483 129.931221 159.186832 251.443221 255.492994 262.359296 451.649506 467.997698 474.615883 841.061208 846.287869 1294.726151 2302.963125 2311.873404 2708.993736 2716.556144 3659.525783 9549.849155 9562.655714 10473.531424 30334.312806 46828.377678 46851.473159 92054.688988 298174.349599 902381.834161 2342964.985588 -12341.656483 -2820.743056 -2218.522461 -2218.497049 -554.975790 -331.460666 -331.451041 -94.057834 -82.555212 -82.524934 -58.806933 -4.755173 -3.613131 -3.420368 3.778967 5.530685 5.922856 7.745932 8.635625 9.328381 11.551779 13.094975 15.553156 20.043370 20.642967 22.547561 23.462446 24.058991 27.417222 30.169794 34.473616 39.585977 40.519518 42.259174 43.539657 50.380300 55.518389 58.060582 74.054619 74.641818 78.032422 79.637592 83.085739 84.197501 97.904205 102.730122 107.175201 119.807646 123.283483 129.931221 159.186832 251.443221 255.492994 262.359296 451.649506 467.997698 474.615883 841.061208 846.287869 1294.726151 2302.963125 2311.873404 2708.993736 2716.556144 3659.525783 9549.849155 9562.655714 10473.531424 30334.312806 46828.377678 46851.473159 92054.688988 298174.349599 902381.834161 2342964.985588 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 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 E1:1 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 E1:2 E1:2 -0.99113569 -26.970189 -1 GEOMETRY CONVERGED A1 A1 A1 E1 A1 E1 A1 E1 E1 A1 A1 A1 A1 E1 A1 E1 E1 A1 A1 E1 A1 A1 E1 A2 A1 E1 A1 E1 A1 A1 E1 E1 E1 A1 A1 E1 A1 A1 E1 A1 E1 A1 E1 E1 A1 E1 E1 A1 A1 E1 A1 A1 A2 E1 A1 A1 A1 E1 E1 A2 E1 E1 E1 A1 E1 A1 E1 A1 A1 E1 A1 E1 A1 E1 A2 A1 A1 E1 E1 A1 A2 E1 A1 E1 E1 A1 A1 A1 E1 E1 E1 A1 E1 E1 A2 E1 A1 A1 A1 E1 A1 E1 A2 A1 E1 A2 A1 E1 E1 A1 E1 A1 A1 E1 A1 A1 E1 E1 A1 E1 A1 A1 E1 A1 A2 A1 E1 E1 A1 A1 E1 E1 A1 E1 A1 A1 A2 A1 E1 E1 A1 E1 E1 A1 A1 E1 A1 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 9 5 10 6 7 11 12 8 13 14 9 1 15 10 16 11 17 18 12 13 14 19 20 15 21 22 16 23 17 24 18 19 25 20 21 26 27 22 28 29 2 23 30 31 32 24 25 3 26 27 28 33 29 34 30 35 36 31 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88.3017 91.4275 94.7330 97.9042 99.1938 102.7301 105.2741 105.4907 107.1751 118.5241 118.6074 119.8076 123.2834 126.4925 129.9312 135.5602 149.2737 159.1867 169.6055 220.5775 251.4431 255.4929 261.2852 262.3592 269.3496 308.3861 451.6493 458.2705 466.7857 466.8953 467.9974 474.6156 489.9778 549.4941 841.0608 846.2874 859.7082 1294.7255 1304.8993 1384.8408 2301.2769 2301.4212 2302.9619 2311.8722 2332.8288 2708.9923 2716.5547 2735.7298 3475.8969 3659.5238 3673.4689 4135.8078 8850.3180 9549.8441 9562.6506 9595.6034 10473.5259 10495.8538 23518.9741 30334.2967 30363.9832 46828.3528 46851.4482 46911.0095 65453.6815 92054.6400 92100.5897 180785.3865 298174.1910 298228.6216 458375.7907 902381.3541 902404.3824 1040770.4503 2342963.7392 2342967.1649 2483655.9255 8344470.8344 0.00006582763297 0.00017616084144 0.00021559966411 1 2 3 4 5 6 Au H Si H H H 0.0611 -0.5035 0.3728 -0.3101 -0.3101 -0.3101 11.2310 1.4576 5.2288 1.2698 1.2698 1.2698 24.1012 0.0409 8.2215 0.0386 0.0386 0.0386 29.6139 0.0050 0.1577 0.0018 0.0018 0.0018 13.9928 0.0000 0.0192 0.0000 0.0000 0.0000