NOSYM -2 ADF 2019 305 2020-08-28 x86_64_linux_intel / intelmpi Feb03-2023 11:34:32 Hydrogen (TZ2P) gra1132 SINGLE POINT DFT PBE0 == Not Default == TZ2P TZ2P TZ2P 901.3933999999998 AuxInfo=1/1/N:4;5;6;7;8;9;10;11;1;2;3;12/rA:14nHgHgHgClClClClClClClClO3HH/rB:;;s3;s3;s1;s2;s3;s3;s2;s1;s1;s12;s12;/rC:9.1009,2.1562,10.3036;11.1765,1.5744,13.7151;14.518,2.5512,11.9627;14.036,1.1185,13.9014;12.0018,2.2628,10.9063;9.5569,.887,8.4106;11.1969,3.6098,14.8048;14.575,4.7771,12.9884;15.5385,2.0277,9.8356;10.622,-.5117,12.8465;8.4307,2.9379,12.3656;9.3876,4.1726,8.9385;9.0515,5.0425,9.0689;9.3365,3.9269,8.1746;/R:/1/N:4,5,8,9,3;6,11,1,12;7;10;2/E:(1,2,3,4);(1,2);;;/CRV:5.4;3.3,4.3;;; Restricted Restricted Point Charge Nuclei Frozen Orbital(s) t21.Hg ADF 2019.305 Feb03-2023 11:34:18 1 1 t21.Cl ADF 2019.305 Feb03-2023 11:34:15 1 1 Chlorine TZ2P t21.O ADF 2019.305 Feb03-2023 11:34:12 1 1 Oxygen TZ2P t21.H ADF 2019.305 Feb03-2023 11:34:09 1 1 Hydrogen TZ2P 8282.16 1076.27 9395.78 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.291 -1.291 -1.208 -1.208 -1.104 -1.104 -0.958 -0.958 -0.870 -0.870 3.376 3.376 4.229 4.229 4.487 4.487 5.034 5.034 6.011 6.011 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 A1/2 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Hg Hg Hg Cl Cl Cl Cl Cl Cl Cl Cl O H H 0.5743 0.5892 0.6025 -0.4957 -0.5152 -0.4330 -0.4228 -0.5801 -0.5641 -0.4523 -0.3880 -0.3300 0.1487 0.2666 10.8559 10.8585 10.7280 5.9532 5.9633 5.9501 5.9471 5.9593 5.9575 5.9501 5.9498 3.7346 0.7145 0.5788 24.5852 24.5743 24.6328 11.5124 11.5335 11.4465 11.4376 11.5968 11.5791 11.4661 11.3970 4.5539 0.1235 0.1393 29.9377 29.9341 29.9970 0.0238 0.0143 0.0286 0.0298 0.0188 0.0216 0.0283 0.0325 0.0372 0.0133 0.0154 14.0470 14.0440 14.0397 0.0063 0.0040 0.0079 0.0083 0.0051 0.0059 0.0079 0.0088 0.0042 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Hg Hg Hg Cl Cl Cl Cl Cl Cl Cl Cl O H H 0.523286 0.383385 0.358916 -0.410461 -0.446372 -0.331827 -0.344731 -0.504870 -0.479143 -0.372611 -0.306325 -0.186566 0.103579 0.013740 0.371283 0.405760 0.382870 -0.424521 -0.252308 -0.386160 -0.368538 -0.529954 -0.521368 -0.406802 -0.344643 -0.602227 0.356151 0.320458 0.261963 0.304217 0.348989 -0.385908 -0.324708 -0.356262 -0.322421 -0.524427 -0.505753 -0.333363 -0.336574 -0.285741 0.262529 0.197459 -124.07576996 -19.91566274 -117.34138214 171.93146971 -656.43894700 -313.13155413 -1676.47660213 1109.25503373 -296.48360089 -452.81608673 -32.2878 15000.4251 -11414.4370 -131.5663 -6335.5674 -2913.4334 Feb03-2023 11:34:09 Nodes: 1 Procs: 1 Feb03-2023 11:34:09 Nodes: 1 Procs: 1 0 Feb03-2023 11:34:11 Nodes: 1 Procs: 1 Feb03-2023 11:34:12 Nodes: 1 Procs: 1 Oxygen (TZ2P) 0 Feb03-2023 11:34:14 Nodes: 1 Procs: 1 Feb03-2023 11:34:15 Nodes: 1 Procs: 1 Chlorine (TZ2P) 0 Feb03-2023 11:34:16 Nodes: 1 Procs: 1 Feb03-2023 11:34:18 Nodes: 1 Procs: 1 Mercury (TZ2P, all electron) 0 Feb03-2023 11:34:32 Nodes: 1 Procs: 1 *** (NO TITLE) *** -2 ADF 2019 305 2020-08-28 x86_64_linux_intel / intelmpi Feb03-2023 14:11:14 901.3933999999998 AuxInfo=1/1/N:4;5;6;7;8;9;10;11;1;2;3;12/rA:14nHgHgHgClClClClClClClClO3HH/rB:;;s3;s3;s1;s2;s3;s3;s2;s1;s1;s12;s12;/rC:9.1009,2.1562,10.3036;11.1765,1.5744,13.7151;14.518,2.5512,11.9627;14.036,1.1185,13.9014;12.0018,2.2628,10.9063;9.5569,.887,8.4106;11.1969,3.6098,14.8048;14.575,4.7771,12.9884;15.5385,2.0277,9.8356;10.622,-.5117,12.8465;8.4307,2.9379,12.3656;9.3876,4.1726,8.9385;9.0515,5.0425,9.0689;9.3365,3.9269,8.1746;/R:/1/N:4,5,8,9,3;6,11,1,12;7;10;2/E:(1,2,3,4);(1,2);;;/CRV:5.4;3.3,4.3;;; Hg Hg Hg 1 2 3 -2875.006 -2875.326 -3367.013 9949.022 9949.688 9951.800 3258.839 3279.237 3557.934 10332.855 10353.598 10142.720