AMS 2024.102 r122055 2024-06-07 2025-10-27T14:32:53.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 237.947302 AuxInfo=1/0/N:3;1;2/rA:3nHgH0Cl0/rB:;;/rC:0,0,.1632;0,0,1.7636;0,0,-2.1268; 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 1.60000000 Cl 0.00000000 0.00000000 -1.80000000 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 C(lin) EndEngine C(LIN) 0 SCF CONVERGED 237.947302 AuxInfo=1/0/N:3;1;2/rA:3nHgH0Cl0/rB:;;/rC:0,0,.1632;0,0,1.7636;0,0,-2.1268; 707.99424000 234.11172700 943.88503313 1 2 3 Hg H Cl 0.59689407 -0.29736186 -0.29953221 0.51028472 -0.16106855 -0.34921617 0.35336747 -0.06870312 -0.28466434 -7.785993 6.295407 1.591648 -7.949479 0.000000 -7.848417 1 2 3 Hg H Cl 0.80054198 -0.37775173 -0.42279025 -0.00000000 -0.00000000 1.03404035 1.034040 2.67341083 0.00000000 0.00000000 2.67341083 -0.00000000 -5.34682166 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 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 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 1 2 3 4 5 6 7 1 2 3 4 5 6 7 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 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 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 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 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 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 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -83169.722441 -14779.934856 -12738.135574 -3527.422618 -2935.612963 -2776.677962 -2314.852324 -787.175808 -592.431162 -361.332677 -260.375547 -196.906815 -125.735458 -104.346403 -72.993980 -22.345771 -15.253032 -10.632013 -9.501739 -0.815468 0.735867 2.015932 3.037750 6.375869 7.311466 8.620349 11.002879 14.489214 18.499197 20.606685 22.895852 27.871724 31.601097 37.238656 41.995035 53.343876 56.090729 75.258789 81.702935 84.676213 97.022481 102.375286 130.128945 150.797313 163.481273 222.109559 332.836154 398.781536 455.453162 524.037398 554.109664 577.812427 987.624774 1321.496348 1489.403793 2569.132665 2983.799564 3721.928037 3747.426277 5792.327489 9439.357711 10138.097978 10512.234191 24764.215819 30257.401020 48026.659151 68177.631286 92493.027394 186317.884157 302773.872962 467478.500150 913894.103785 1057006.560754 2534194.760333 2393843.560714 8547578.637496 2721139899.999999 -12738.150579 -2935.691221 -2314.868764 -592.512068 -361.332555 -196.770532 -104.340624 -72.773739 -14.011513 -8.624143 -0.839951 2.597890 2.850554 7.696028 10.100736 11.731298 14.420217 20.303203 29.264740 32.166575 34.837827 45.496259 50.538221 67.284594 92.255178 102.585031 129.067475 151.546794 318.111360 449.670830 508.352454 532.850135 969.825536 1313.708032 2547.181763 2958.674004 3711.626948 10095.268228 10495.849696 30232.197214 47949.542416 92453.055016 302726.780081 913874.064651 2393840.641893 -12738.150579 -2935.691221 -2314.868764 -592.512068 -361.332555 -196.770532 -104.340624 -72.773739 -14.011513 -8.624143 -0.839951 2.597890 2.850554 7.696028 10.100736 11.731298 14.420217 20.303203 29.264740 32.166575 34.837827 45.496259 50.538221 67.284594 92.255178 102.585031 129.067475 151.546794 318.111360 449.670830 508.352454 532.850135 969.825536 1313.708032 2547.181763 2958.674004 3711.626948 10095.268228 10495.849696 30232.197214 47949.542416 92453.055016 302726.780081 913874.064651 2393840.641893 -2314.929666 -361.409699 -104.343975 -13.648636 2.345448 8.700257 9.407811 15.974472 31.264750 33.756093 38.175248 76.434731 101.705225 118.436275 316.918142 501.875174 968.114666 2536.543532 2956.111721 10090.984972 47941.827180 -2314.929666 -361.409699 -104.343975 -13.648636 2.345448 8.700257 9.407811 15.974472 31.264750 33.756093 38.175248 76.434731 101.705225 118.436275 316.918142 501.875174 968.114666 2536.543532 2956.111721 10090.984972 47941.827180 -104.408988 10.284995 34.265791 36.008837 117.874718 501.426361 2535.969347 -104.408988 10.284995 34.265791 36.008837 117.874718 501.426361 2535.969347 SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy PHI:x3-3xy2 PHI:x3-3xy2 PHI:x3-3xy2 PHI:x3-3xy2 PHI:x3-3xy2 PHI:x3-3xy2 PHI:x3-3xy2 PHI:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 -0.28842387 -7.848417 0 GEOMETRY CONVERGED SIGMA SIGMA PI SIGMA SIGMA PI SIGMA SIGMA DELTA PI SIGMA SIGMA PI SIGMA DELTA SIGMA PI SIGMA SIGMA PI SIGMA PHI SIGMA DELTA PI SIGMA PI SIGMA SIGMA PI DELTA SIGMA SIGMA PI PI SIGMA SIGMA SIGMA DELTA PI PI SIGMA SIGMA SIGMA PI SIGMA DELTA DELTA PI PHI SIGMA PI PI SIGMA DELTA SIGMA PI SIGMA SIGMA SIGMA PI DELTA SIGMA PI DELTA PHI PI PHI SIGMA DELTA SIGMA PI PI SIGMA SIGMA PI SIGMA DELTA SIGMA SIGMA PI SIGMA DELTA SIGMA PI PHI DELTA PI SIGMA SIGMA PI SIGMA SIGMA DELTA PI SIGMA SIGMA PI SIGMA PHI DELTA PI SIGMA PI SIGMA SIGMA DELTA PI SIGMA PI SIGMA SIGMA PHI DELTA PI SIGMA DELTA PI SIGMA PI SIGMA SIGMA SIGMA SIGMA DELTA PI SIGMA PI SIGMA SIGMA PI SIGMA DELTA PI SIGMA SIGMA PI SIGMA SIGMA PI SIGMA SIGMA PI SIGMA SIGMA PI SIGMA SIGMA SIGMA 1 2 1 3 4 2 5 6 1 3 7 8 4 9 2 10 5 11 12 6 13 1 14 3 7 15 8 16 17 9 4 18 19 10 11 20 21 22 5 12 13 23 24 25 14 26 6 7 15 2 27 16 17 28 8 29 18 30 31 32 19 9 33 20 10 3 21 4 34 11 35 22 23 36 37 24 38 12 39 40 25 41 13 42 26 5 14 27 43 44 28 45 46 15 29 47 48 30 49 6 16 31 50 32 51 52 17 33 53 34 54 55 7 18 35 56 19 36 57 37 58 59 60 61 20 38 62 39 63 64 40 65 21 41 66 67 42 68 69 43 70 71 44 72 73 45 75 74 76 2.00 2.00 4.00 2.00 2.00 4.00 2.00 2.00 4.00 4.00 2.00 2.00 4.00 2.00 4.00 2.00 4.00 2.00 2.00 4.00 2.00 4.00 2.00 4.00 4.00 2.00 4.00 2.00 2.00 4.00 4.00 2.00 2.00 4.00 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 -83169.6782 -14779.9270 -12738.1438 -12738.1288 -3527.4207 -2935.6897 -2935.6114 -2776.6765 -2314.9284 -2314.8675 -2314.8511 -787.1754 -592.5118 -592.4308 -361.4095 -361.3325 -361.3324 -260.3754 -196.9067 -196.7704 -125.7354 -104.4089 -104.3463 -104.3439 -104.3406 -72.9939 -72.7737 -22.3458 -15.2530 -14.0115 -13.6486 -10.6320 -9.5017 -8.6241 -0.8400 -0.8155 0.7359 2.0159 2.3454 2.5979 2.8506 3.0377 6.3759 7.3115 7.6960 8.6203 8.7003 9.4078 10.1007 10.2850 11.0029 11.7313 14.4202 14.4892 15.9745 18.4992 20.3032 20.6067 22.8958 27.8717 29.2647 31.2647 31.6011 32.1666 33.7561 34.2658 34.8378 36.0088 37.2386 38.1752 41.9950 45.4962 50.5382 53.3438 56.0907 67.2846 75.2587 76.4347 81.7029 84.6762 92.2551 97.0224 101.7052 102.3752 102.5850 117.8747 118.4362 129.0674 130.1289 150.7972 151.5467 163.4812 222.1094 316.9180 318.1112 332.8360 398.7813 449.6706 455.4529 501.4261 501.8749 508.3522 524.0371 532.8499 554.1094 577.8121 968.1142 969.8250 987.6242 1313.7073 1321.4956 1489.4030 2535.9680 2536.5422 2547.1804 2569.1313 2956.1101 2958.6724 2983.7980 3711.6250 3721.9261 3747.4243 5792.3244 9439.3527 10090.9796 10095.2629 10138.0926 10495.8441 10512.2286 24764.2026 30232.1811 30257.3849 47941.8017 47949.5169 48026.6336 68177.5950 92453.0058 92492.9782 186317.7850 302726.6190 302773.7119 467478.2515 913873.5785 913893.6176 1057005.9985 2393839.3685 2393842.2873 2534193.4123 8547574.0906 0.00008579099558 0.00017976832625 0.00020814211718 1 2 3 Hg H Cl 0.8005 -0.3778 -0.4228 11.1341 1.3254 5.9960 24.2455 0.0468 11.3903 29.7779 0.0055 0.0289 14.0420 0.0000 0.0077