AMS 2024.102 r122055 2024-06-07 2025-03-11T16:26:47.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 203.986275 AuxInfo=1/0/N:1;2;3/rA:3nHgH0H0/rB:;;/rC:;0,0,1.6456;0,0,-1.6456; Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Symmetry SymmetrizeTolerance 0.001 End System Atoms Hg 0.00000000 0.00000000 0.00000000 H 0.00000000 0.00000000 1.50000000 H 0.00000000 0.00000000 -1.50000000 End Charge 0 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 D(LIN) EndEngine D(LIN) 0 SCF CONVERGED 203.986275 AuxInfo=1/0/N:1;2;3/rA:3nHgH0H0/rB:;;/rC:;0,0,1.6456;0,0,-1.6456; 608.02730300 41.43989800 651.03970981 1 2 3 Hg H H 0.73148005 -0.36574003 -0.36574003 0.63023064 -0.31511532 -0.31511532 0.39165935 -0.19582968 -0.19582968 -7.050445 6.037776 0.304292 -6.572520 0.000000 -7.280897 1 2 3 Hg H H 0.86058449 -0.43029224 -0.43029224 -0.00000000 -0.00000000 0.00000000 0.000000 1.89439021 0.00000000 0.00000000 1.89439021 0.00000000 -3.78878043 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 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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 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 1 2 3 4 5 6 7 8 9 10 11 12 13 1 2 3 4 5 6 7 8 9 10 11 12 13 1 2 3 4 5 6 7 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 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 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 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 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 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 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 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 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 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 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 -83169.068892 -14779.230215 -3526.678075 -2314.089641 -786.425987 -360.571990 -124.968079 -14.785599 -9.932723 0.619001 1.027850 5.030600 7.941571 16.368350 26.657619 28.647234 51.056879 83.424773 87.770045 93.485756 139.368862 221.314789 332.467891 576.772202 984.951910 1487.795120 2979.360775 3744.242225 9433.756886 10129.830024 24757.613033 48011.171991 68165.168783 186303.944895 467462.986674 1056996.925312 2534191.700018 8547578.293130 2721139900.000002 -12737.422818 -2934.850023 -591.665166 -103.585595 -72.143566 -8.094835 1.904318 6.859707 12.313684 17.184485 29.804428 48.208837 54.851565 86.860990 120.219126 146.136064 177.838244 455.480088 534.036346 1322.734368 2580.154754 3723.200341 10514.864770 30257.436656 92493.106954 302773.878516 913893.661238 2393843.930312 2721139900.000000 -2314.106347 -360.576400 -13.039051 2.374543 9.071453 25.770362 31.909293 89.595203 102.278634 317.631393 968.960519 2957.052007 10091.958237 47942.902125 -2314.106347 -360.576400 -13.039051 2.374543 9.071453 25.770362 31.909293 89.595203 102.278634 317.631393 968.960519 2957.052007 10091.958237 47942.902125 -12737.439062 -2934.936354 -591.765313 -103.582184 -72.019401 -0.792890 3.232248 9.429191 14.862928 32.376167 38.278796 50.511423 92.603329 134.837921 152.293744 450.242990 510.138491 1314.183120 2547.085721 3712.031854 10496.124951 30232.243959 92452.572034 302726.077308 913873.611500 2393841.013607 -12737.439062 -2934.936354 -591.765313 -103.582184 -72.019401 -0.792890 3.232248 9.429191 14.862928 32.376167 38.278796 50.511423 92.603329 134.837921 152.293744 450.242990 510.138491 1314.183120 2547.085721 3712.031854 10496.124951 30232.243959 92452.572034 302726.077308 913873.611500 2393841.013607 -2314.168608 -360.666113 -12.922993 2.595123 9.666195 31.865798 74.252815 102.378165 317.617794 968.841783 2956.851236 10091.675145 47942.441266 -2314.168608 -360.666113 -12.922993 2.595123 9.666195 31.865798 74.252815 102.378165 317.617794 968.841783 2956.851236 10091.675145 47942.441266 -103.593092 10.486784 34.986631 79.689284 119.304964 502.585623 2537.227312 -103.593092 10.486784 34.986631 79.689284 119.304964 502.585623 2537.227312 -103.669132 10.666128 35.110752 118.548427 502.133163 2536.691648 -103.669132 10.666128 35.110752 118.548427 502.133163 2536.691648 SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u PI.g:x PI.g:x PI.g:x PI.g:x PI.g:x PI.g:x PI.g:x PI.g:x PI.g:x PI.g:x PI.g:x PI.g:x PI.g:x PI.g:x PI.g:y PI.g:y PI.g:y PI.g:y PI.g:y PI.g:y PI.g:y PI.g:y PI.g:y PI.g:y PI.g:y PI.g:y PI.g:y PI.g:y PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y DELTA.g:x2-y2 DELTA.g:x2-y2 DELTA.g:x2-y2 DELTA.g:x2-y2 DELTA.g:x2-y2 DELTA.g:x2-y2 DELTA.g:x2-y2 DELTA.g:x2-y2 DELTA.g:x2-y2 DELTA.g:x2-y2 DELTA.g:x2-y2 DELTA.g:x2-y2 DELTA.g:x2-y2 DELTA.g:xy DELTA.g:xy DELTA.g:xy DELTA.g:xy DELTA.g:xy DELTA.g:xy DELTA.g:xy DELTA.g:xy DELTA.g:xy DELTA.g:xy DELTA.g:xy DELTA.g:xy DELTA.g:xy DELTA.u:x2-y2 DELTA.u:x2-y2 DELTA.u:x2-y2 DELTA.u:x2-y2 DELTA.u:x2-y2 DELTA.u:x2-y2 DELTA.u:x2-y2 DELTA.u:xy DELTA.u:xy DELTA.u:xy DELTA.u:xy DELTA.u:xy DELTA.u:xy DELTA.u:xy PHI.u:x3-3xy2 PHI.u:x3-3xy2 PHI.u:x3-3xy2 PHI.u:x3-3xy2 PHI.u:x3-3xy2 PHI.u:x3-3xy2 PHI.u:3x2y-y3 PHI.u:3x2y-y3 PHI.u:3x2y-y3 PHI.u:3x2y-y3 PHI.u:3x2y-y3 PHI.u:3x2y-y3 -0.26756790 -7.280897 0 GEOMETRY CONVERGED SIGMA.g SIGMA.g PI.u SIGMA.u SIGMA.g PI.u SIGMA.u DELTA.g PI.g SIGMA.g SIGMA.g PI.u SIGMA.u DELTA.g PI.g SIGMA.g SIGMA.g PHI.u DELTA.u SIGMA.u PI.u SIGMA.u PI.u SIGMA.g PI.g DELTA.g SIGMA.g SIGMA.u PI.u SIGMA.g SIGMA.g SIGMA.u PI.g DELTA.g PI.u SIGMA.g SIGMA.u SIGMA.g PI.g PI.u DELTA.g DELTA.u PHI.u SIGMA.u PI.u SIGMA.g SIGMA.u PI.g SIGMA.g SIGMA.g SIGMA.u DELTA.g PI.g PI.u DELTA.u PHI.u PI.u SIGMA.u PI.u SIGMA.g SIGMA.u DELTA.g DELTA.u SIGMA.g SIGMA.u SIGMA.g PI.g PI.u SIGMA.g PI.g DELTA.g PHI.u DELTA.u SIGMA.u PI.u SIGMA.g SIGMA.u PI.u SIGMA.u SIGMA.g DELTA.g PI.g SIGMA.g PI.u SIGMA.u PHI.u DELTA.u PI.u SIGMA.u SIGMA.g DELTA.g PI.g SIGMA.g PI.u SIGMA.u SIGMA.g PHI.u DELTA.u PI.u SIGMA.u DELTA.g PI.g SIGMA.g PI.u SIGMA.u SIGMA.g SIGMA.g DELTA.g PI.g SIGMA.g PI.u SIGMA.u SIGMA.g PI.u SIGMA.u DELTA.g PI.g SIGMA.g SIGMA.g PI.u SIGMA.u SIGMA.g PI.u SIGMA.u SIGMA.g PI.u SIGMA.u SIGMA.g PI.u SIGMA.u SIGMA.g SIGMA.g 1 2 1 1 3 2 2 1 1 4 5 3 3 2 2 6 7 1 1 4 4 5 5 8 3 3 9 6 6 10 11 7 4 4 7 12 8 13 5 8 5 2 2 9 9 14 10 6 15 16 11 6 7 10 3 3 11 12 12 17 13 7 4 18 14 19 8 13 20 9 8 4 5 15 14 21 16 15 17 22 9 10 23 16 18 5 6 17 19 24 10 11 25 18 20 26 6 7 19 21 11 12 27 20 22 28 29 12 13 30 21 23 31 22 24 13 14 32 33 23 25 34 24 26 35 25 27 36 26 28 37 38 2.00 2.00 4.00 2.00 2.00 4.00 2.00 4.00 4.00 2.00 2.00 4.00 2.00 4.00 4.00 2.00 2.00 4.00 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 -83169.0247 -14779.2224 -12737.4323 -12737.4160 -3526.6762 -2934.9348 -2934.8485 -2314.1674 -2314.1051 -2314.0884 -786.4256 -591.7650 -591.6649 -360.6659 -360.5762 -360.5718 -124.9680 -103.6691 -103.5930 -103.5855 -103.5821 -72.1435 -72.0194 -14.7856 -13.0390 -12.9230 -9.9327 -8.0948 -0.7929 0.6190 1.0278 1.9043 2.3745 2.5951 3.2322 5.0306 6.8597 7.9416 9.0714 9.4292 9.6662 10.4868 10.6661 12.3137 14.8629 16.3683 17.1845 25.7703 26.6576 28.6472 29.8044 31.8658 31.9093 32.3761 34.9866 35.1107 38.2788 48.2088 50.5114 51.0569 54.8515 74.2528 79.6892 83.4247 86.8609 87.7700 89.5952 92.6033 93.4857 102.2786 102.3781 118.5484 119.3049 120.2191 134.8378 139.3688 146.1360 152.2937 177.8381 221.3147 317.6176 317.6312 332.4677 450.2428 455.4798 502.1329 502.5854 510.1382 534.0361 576.7719 968.8413 968.9600 984.9514 1314.1824 1322.7337 1487.7943 2536.6903 2537.2260 2547.0844 2580.1534 2956.8497 2957.0504 2979.3592 3712.0299 3723.1984 3744.2402 9433.7519 10091.6698 10091.9529 10129.8246 10496.1194 10514.8592 24757.5999 30232.2279 30257.4206 47942.4158 47942.8766 48011.1465 68165.1325 92452.5229 92493.0578 186303.8458 302725.9163 302773.7175 467462.7380 913873.1254 913893.1751 1056996.3630 2393839.7402 2393842.6569 2534190.3520 8547573.7462 0.00007713889576 0.00011309094435 0.00014294233901 1 2 3 Hg H H 0.8606 -0.4303 -0.4303 11.2916 1.3887 1.3887 24.1129 0.0374 0.0374 29.7486 0.0042 0.0042 13.9864 0.0000 0.0000 1 80 2 1 3 1 200.59 AuxInfo=1/0/N:1;2;3/rA:3nHgHH/rB:s1;s1;/rC:;0,0,1.6456;0,0,-1.6456;/R:/0/N:1/CRV:1.2 Hg H H 1 2 3 -3100.059 -1.594 -1.594 9919.882 28.993 28.993 6819.822 27.399 27.399