AMS 2024.102 r122055 2024-06-07 2025-10-29T13:44:17.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 220.004999 AuxInfo=1/0/N:1;3;2;4;5;6/rA:6nHgH0N0H0H0H0/rB:;;;;;/rC:0,0,.3357;0,0,1.921;0,0,-1.8332;.4728,.8189,-2.2087;.4728,-.8189,-2.2087;-.9455,0,-2.2087; Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Symmetry SymmetrizeTolerance 0.001 End System Atoms Hg -0.00000000000000 -0.00000000000000 0.33940854588807 H 0.00000000000000 0.00000000000000 1.89883079513421 N 0.00000000000000 -0.00000000000000 -1.83958903033226 H 0.47313688091515 0.81949711667971 -2.20043899023000 H 0.47313688091515 -0.81949711667971 -2.20043899023000 H -0.94627376183030 0.00000000000000 -2.20043899023000 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 Hg 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 220.004999 AuxInfo=1/0/N:1;3;2;4;5;6/rA:6nHgH0N0H0H0H0/rB:;;;;;/rC:0,0,.3357;0,0,1.921;0,0,-1.8332;.4728,.8189,-2.2087;.4728,-.8189,-2.2087;-.9455,0,-2.2087; 1096.73183100 373.52632600 1471.34869289 1 2 3 4 5 6 Hg H N H H H 0.92540465 -0.20267024 0.02454477 0.08422664 0.08422664 0.08426755 0.75904886 -0.12500683 -0.60246612 0.32280447 0.32280447 0.32281515 0.68095717 -0.05247575 -0.57946365 0.32262550 0.32262550 0.30573122 -16.152757 19.363715 -4.023860 -20.271167 0.000000 -21.084070 1 2 3 4 5 6 Hg H N H H H 0.87382634 -0.22029209 -0.00013536 0.11553370 0.11553370 0.11553370 -0.00000000 -0.00000000 -1.92443923 1.924439 -4.40051100 -0.00000000 -0.00000000 -4.40051100 0.00000000 8.80102200 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 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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 -83174.363629 -14784.903424 -12743.152744 -3532.462523 -2940.650263 -2319.882379 -792.239913 -597.496699 -399.237824 -366.402395 -130.801600 -109.473229 -109.418940 -78.077191 -31.813248 -20.840135 -16.588746 -14.848921 -6.031998 -3.979486 -2.281236 -0.745525 0.352003 2.357950 3.859971 4.521848 5.879556 9.114703 11.220932 15.321793 22.074704 24.282737 25.283769 27.757346 29.974229 33.033817 44.155194 45.138056 49.738481 53.579002 61.322504 67.912540 79.224800 92.320147 95.760643 105.891374 112.837604 122.843281 125.941742 133.911498 148.032520 154.908791 164.684883 176.898841 218.470672 263.730127 330.213661 452.674214 496.480153 522.140351 573.391613 984.247560 1320.667813 1484.670071 1967.453034 2531.084866 2565.538228 2981.364844 3721.038772 3744.332441 9434.097955 10136.912508 10517.632034 24761.519627 30264.369957 48029.493775 68174.550510 92507.864108 186319.357988 302793.074313 467480.115937 913901.731678 1057008.471113 2534195.912847 2393844.234024 8547578.294165 2721139900.000000 2721139900.000003 -109.473239 5.805133 19.553463 29.654964 74.933507 98.623347 112.901435 180.130290 496.460441 2531.051555 -12743.169055 -2940.733635 -2319.957297 -2319.898123 -597.577356 -366.472863 -366.402144 -109.415430 -109.413290 -77.833578 -20.827700 -18.726034 -18.688130 -5.453088 -2.793971 -1.569112 -0.771962 -0.120197 2.027106 4.662029 5.146095 5.603843 6.863496 9.111260 10.581316 18.704543 24.151714 26.649477 28.007108 29.568349 31.042677 32.650899 36.483106 45.457328 47.728636 54.867279 69.785045 74.175080 79.163060 84.147658 88.944027 94.426655 97.238619 99.161886 113.651185 114.979914 125.811042 131.844215 146.959510 149.259602 178.752581 237.003924 312.015264 314.101241 444.997800 497.806739 504.021050 963.216591 966.025162 1309.235508 2532.895193 2541.361558 2951.231789 2955.377673 3707.461999 10086.230449 10093.250300 10492.160943 30229.175166 47937.420350 47950.106376 92451.541674 302726.777866 913873.829350 2393840.174564 -12743.169055 -2940.733635 -2319.957297 -2319.898123 -597.577356 -366.472863 -366.402144 -109.415430 -109.413290 -77.833578 -20.827700 -18.726034 -18.688130 -5.453088 -2.793971 -1.569112 -0.771962 -0.120197 2.027106 4.662029 5.146095 5.603843 6.863496 9.111260 10.581316 18.704543 24.151714 26.649477 28.007108 29.568349 31.042677 32.650899 36.483106 45.457328 47.728636 54.867279 69.785045 74.175080 79.163060 84.147658 88.944027 94.426655 97.238619 99.161886 113.651185 114.979914 125.811042 131.844215 146.959510 149.259602 178.752581 237.003924 312.015264 314.101241 444.997800 497.806739 504.021050 963.216591 966.025162 1309.235508 2532.895193 2541.361558 2951.231789 2955.377673 3707.461999 10086.230449 10093.250300 10492.160943 30229.175166 47937.420350 47950.106376 92451.541674 302726.777866 913873.829350 2393840.174564 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 -0.77482490 -21.084070 1 GEOMETRY CONVERGED A1 A1 E1 A1 A1 E1 A1 E1 E1 A1 A1 E1 A1 A1 E1 A1 E1 A1 A2 A1 A1 E1 E1 A1 E1 A1 A1 E1 E1 E1 A1 A1 A1 E1 A1 E1 A1 E1 E1 A1 E1 A1 E1 A1 A1 A1 E1 E1 E1 A2 A1 E1 E1 A1 E1 A1 A1 E1 A2 A1 E1 A1 A1 E1 A1 E1 E1 A2 A1 E1 E1 A1 E1 A1 A1 E1 E1 A1 A1 E1 A1 A1 E1 E1 A2 E1 A1 E1 E1 A1 E1 A1 E1 A2 E1 A1 A1 A2 E1 E1 A1 E1 A1 E1 A1 E1 A1 E1 A1 A1 A1 E1 A2 A1 E1 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 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 1 3 4 2 5 3 4 6 7 5 8 9 6 10 7 11 1 12 13 8 9 14 10 15 16 11 12 13 17 18 19 14 20 15 21 16 17 22 18 23 19 24 25 26 20 21 22 2 27 23 24 28 25 29 30 26 3 31 27 32 33 28 34 29 30 4 35 31 32 36 33 37 38 34 35 39 40 36 41 42 37 38 5 39 43 40 41 44 42 45 43 6 44 46 47 7 45 46 48 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