[Tue May 30 08:55:38 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' MedeA version 3.6.0 #------------------------------------------------------------------------------- # This calculation has 1 stage #------------------------------------------------------------------------------- Stage 1: VASP 6 #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: VASP 6 Sucessfully opened MedeA database from /home/medea/MD/Databases/MedeA.db VASP 6 CALCULATION PROTOCOL: ============================ 1. Geometry optimization (atom positions) VASP parameters =============== This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions. Van der Waals interactions are added by means of a forcefield (DFT+D2 approach of S. Grimme). Since no magnetic moments are in the model, this is a non-magnetic calculation using 'normal' precision and a user-defined planewave cutoff energy of 700.000 eV. The electronic iterations convergence is 1.00E-04 eV using the Normal (blocked Davidson) algorithm and real space projection operators. The requested k-spacing is 0.4 per Angstrom, which leads to a 1x1x1 mesh. This corresponds to actual k-spacings of 0.316 x 0.391 x 0.246 per Angstrom. The k-mesh is forced to be centered on the gamma point. Using Gaussian smearing with a width of 0.05 eV. Other non-default parameters: Convergence criterion for ionic relaxations is 0.05 eV/Ang Number of steps is 800 ========================================== Using version 4.0 GGA-PBE / PAW potentials: K sv PAW_PBE K_sv 06Sep2000 S PAW_PBE S 06Sep2000 Cl PAW_PBE Cl 06Sep2000 O PAW_PBE O 08Apr2002 H PAW_PBE H 15Jun2001 Mg PAW_PBE Mg 13Apr2007 There are 1 symmetry-unique k-points The plane wave cutoff is 700.00 eV VASP energy: -1360.919839 eV for K16Mg16S16Cl16O108H88 cell Non-dispersive: -1342.793679 eV Van der Waals: -18.126160 eV Initial VASP energy: -1329.931600 eV for K16Mg16S16Cl16O108H88 cell Relaxation energy: -30.988239 eV gained after 740 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)4 ----------------- ----------------- VASP Energy -340.229960 -1360.919839 eV = -32827.193 -131308.771 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 19.879100 b 16.055600 c 25.500000 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 8138.857388 Ang^3 Density: 0.798 Mg/m^3 The pressure given below is exerted by the system according to its volume. Positive pressure would cause expansion during full geometry optimization. Pressure: -78.000 MPa = -780.000 bar XX YY ZZ YZ XZ XY Stress: 258.097 -160.633 137.358 -0.000 -23.898 -0.000 MPa = 2.581 -1.606 1.374 -0.000 -0.239 -0.000 kbar The stress tensor above is imposed on the system, i.e. negative values of diagonal components would cause expansion of the corresponding lattice parameter upon full geometry optimization. The pressure and stress include only electronic terms, i.e. the vibrational, temperature and other terms are not included here. Fractional Coordinates: Atom Initial Coordinates Final Coordinates ----- -------- -------- -------- -------- -------- -------- K1 0.7132 0.0000 0.4847 0.7408 0.0000 0.4976 K2 0.2132 0.5000 0.4847 0.2408 0.5000 0.4976 S1 0.4214 0.1711 0.4641 0.4279 0.1381 0.4251 S2 0.4214 0.8289 0.4641 0.4279 0.8619 0.4251 S3 0.9214 0.6711 0.4641 0.9279 0.6381 0.4251 S4 0.9214 0.3289 0.4641 0.9279 0.3619 0.4251 Cl3 0.3432 0.3887 0.5094 0.3735 0.3888 0.5158 Cl4 0.3432 0.6113 0.5094 0.3735 0.6112 0.5158 Cl5 0.8432 0.8887 0.5094 0.8735 0.8888 0.5158 Cl6 0.8432 0.1113 0.5094 0.8735 0.1112 0.5158 O1 0.5929 0.2404 0.4893 0.6026 0.2299 0.4905 O2 0.5929 0.7596 0.4893 0.6026 0.7701 0.4905 O3 0.0929 0.7404 0.4893 0.1026 0.7299 0.4905 O4 0.0929 0.2596 0.4893 0.1026 0.2701 0.4905 O9 0.5899 0.0901 0.4777 0.6150 0.0816 0.4712 O10 0.5899 0.9099 0.4777 0.6150 0.9184 0.4712 O11 0.0899 0.5901 0.4777 0.1150 0.5816 0.4712 O12 0.0899 0.4099 0.4777 0.1150 0.4184 0.4712 O13 0.4501 0.1836 0.5180 0.3849 0.1111 0.4687 O14 0.4501 0.8164 0.5180 0.3849 0.8889 0.4687 O15 0.9501 0.6836 0.5180 0.8849 0.6111 0.4687 O16 0.9501 0.3164 0.5180 0.8849 0.3889 0.4687 O17 0.3474 0.1677 0.4655 0.3863 0.1371 0.3751 O18 0.3474 0.8323 0.4655 0.3863 0.8629 0.3751 O19 0.8474 0.6677 0.4655 0.8863 0.6371 0.3751 O20 0.8474 0.3323 0.4655 0.8863 0.3629 0.3751 O21 0.4845 0.0000 0.5364 0.4861 0.0000 0.5232 O22 0.9845 0.5000 0.5364 -0.0139 0.5000 0.5232 H1 0.4362 0.0000 0.5442 0.4376 0.0000 0.5175 H2 0.9362 0.5000 0.5442 0.9376 0.5000 0.5175 H3 0.5079 0.0000 0.5701 0.4953 0.0000 0.5605 H4 0.0079 0.5000 0.5701 -0.0047 0.5000 0.5605 K7 0.7896 0.0000 0.2422 0.7947 0.0000 0.2472 K8 0.2896 0.5000 0.2422 0.2947 0.5000 0.2472 K9 0.1880 0.0000 0.3024 0.1809 0.0000 0.3125 K10 0.6880 0.5000 0.3024 0.6809 0.5000 0.3125 K11 0.3233 0.0000 0.4345 0.2794 0.0000 0.4533 K12 0.8233 0.5000 0.4345 0.7794 0.5000 0.4533 K15 0.3135 0.3075 0.4003 0.3320 0.3150 0.4144 K16 0.3135 0.6925 0.4003 0.3320 0.6850 0.4144 K17 0.8135 0.8075 0.4003 0.8320 0.8150 0.4144 K18 0.8135 0.1925 0.4003 0.8320 0.1850 0.4144 K19 0.6641 0.3075 0.1444 0.6839 0.3500 0.1598 K20 0.6641 0.6925 0.1444 0.6839 0.6500 0.1598 K21 0.1641 0.8075 0.1444 0.1839 0.8500 0.1598 K22 0.1641 0.1925 0.1444 0.1839 0.1500 0.1598 Mg5 0.9888 0.0000 0.2723 0.9926 0.0000 0.2714 Mg6 0.4888 0.5000 0.2723 0.4926 0.5000 0.2714 Mg7 0.5182 0.0000 0.4596 0.5415 0.0000 0.4569 Mg8 0.0182 0.5000 0.4596 0.0415 0.5000 0.4569 Mg9 0.7388 0.2500 0.2723 0.7399 0.2470 0.2810 Mg10 0.7388 0.7500 0.2723 0.7399 0.7530 0.2810 Mg11 0.2388 0.7500 0.2723 0.2399 0.7470 0.2810 Mg12 0.2388 0.2500 0.2723 0.2399 0.2530 0.2810 Mg13 0.4723 0.2502 0.1774 0.5024 0.2078 0.2529 Mg14 0.4723 0.7498 0.1774 0.5024 0.7922 0.2529 Mg15 0.9723 0.7502 0.1774 0.0024 0.7078 0.2529 Mg16 0.9723 0.2498 0.1774 0.0024 0.2922 0.2529 Mg17 0.5054 0.2502 0.3673 0.5451 0.2811 0.4314 Mg18 0.5054 0.7498 0.3673 0.5451 0.7189 0.4314 Mg19 0.0054 0.7502 0.3673 0.0451 0.7811 0.4314 Mg20 0.0054 0.2498 0.3673 0.0451 0.2189 0.4314 S5 0.3937 0.3289 0.2791 0.3943 0.3342 0.2829 S6 0.3937 0.6711 0.2791 0.3943 0.6658 0.2829 S7 0.8937 0.8289 0.2791 0.8943 0.8342 0.2829 S8 0.8937 0.1711 0.2791 0.8943 0.1658 0.2829 S9 0.5839 0.3289 0.2656 0.5909 0.3292 0.2665 S10 0.5839 0.6711 0.2656 0.5909 0.6708 0.2665 S11 0.0839 0.8289 0.2656 0.0909 0.8292 0.2665 S12 0.0839 0.1711 0.2656 0.0909 0.1708 0.2665 S13 0.6151 0.1711 0.4550 0.6359 0.1675 0.4557 S14 0.6151 0.8289 0.4550 0.6359 0.8325 0.4557 S15 0.1151 0.6711 0.4550 0.1359 0.6675 0.4557 S16 0.1151 0.3289 0.4550 0.1359 0.3325 0.4557 Cl7 0.2672 0.0000 0.1874 0.1166 0.0000 0.1121 Cl8 0.7672 0.5000 0.1874 0.6166 0.5000 0.1121 Cl9 0.7104 0.0000 0.3572 0.7314 0.0000 0.3620 Cl10 0.2104 0.5000 0.3572 0.2314 0.5000 0.3620 Cl11 0.3532 0.0000 0.3135 0.2817 0.0000 0.2088 Cl12 0.8532 0.5000 0.3135 0.7817 0.5000 0.2088 Cl13 0.6244 0.0000 0.2312 0.6451 0.0000 0.1977 Cl14 0.1244 0.5000 0.2312 0.1451 0.5000 0.1977 Cl19 0.6932 0.3887 0.4097 0.6481 0.3865 0.4093 Cl20 0.6932 0.6113 0.4097 0.6481 0.6135 0.4093 Cl21 0.1932 0.8887 0.4097 0.1481 0.8865 0.4093 Cl22 0.1932 0.1113 0.4097 0.1481 0.1135 0.4093 O39 0.4436 0.2404 0.4299 0.4535 0.2250 0.4332 O40 0.4436 0.7596 0.4299 0.4535 0.7750 0.4332 O41 0.9436 0.7404 0.4299 0.9535 0.7250 0.4332 O42 0.9436 0.2596 0.4299 0.9535 0.2750 0.4332 O47 0.4132 0.2597 0.2441 0.4142 0.2695 0.2400 O48 0.4132 0.7403 0.2441 0.4142 0.7305 0.2400 O49 0.9132 0.7597 0.2441 0.9142 0.7695 0.2400 O50 0.9132 0.2403 0.2441 0.9142 0.2305 0.2400 O51 0.5644 0.2597 0.3006 0.5627 0.2709 0.3062 O52 0.5644 0.7403 0.3006 0.5627 0.7291 0.3062 O53 0.0644 0.7597 0.3006 0.0627 0.7709 0.3062 O54 0.0644 0.2403 0.3006 0.0627 0.2291 0.3062 O55 0.4245 0.3175 0.3316 0.4255 0.3111 0.3319 O56 0.4245 0.6825 0.3316 0.4255 0.6889 0.3319 O57 0.9245 0.8175 0.3316 0.9255 0.8111 0.3319 O58 0.9245 0.1825 0.3316 0.9255 0.1889 0.3319 O59 0.5531 0.3175 0.2130 0.5672 0.2955 0.2147 O60 0.5531 0.6825 0.2130 0.5672 0.7045 0.2147 O61 0.0531 0.8175 0.2130 0.0672 0.7955 0.2147 O62 0.0531 0.1825 0.2130 0.0672 0.2045 0.2147 O63 0.4154 0.4105 0.2557 0.4149 0.4163 0.2622 O64 0.4154 0.5895 0.2557 0.4149 0.5837 0.2622 O65 0.9154 0.9105 0.2557 0.9149 0.9163 0.2622 O66 0.9154 0.0895 0.2557 0.9149 0.0837 0.2622 O67 0.5622 0.4105 0.2890 0.5687 0.4155 0.2747 O68 0.5622 0.5895 0.2890 0.5687 0.5845 0.2747 O69 0.0622 0.9105 0.2890 0.0687 0.9155 0.2747 O70 0.0622 0.0895 0.2890 0.0687 0.0845 0.2747 O71 0.4466 0.0901 0.4414 0.4863 0.0827 0.4163 O72 0.4466 0.9099 0.4414 0.4863 0.9173 0.4163 O73 0.9466 0.5901 0.4414 0.9863 0.5827 0.4163 O74 0.9466 0.4099 0.4414 0.9863 0.4173 0.4163 O83 0.5863 0.1836 0.4011 0.6069 0.1877 0.4016 O84 0.5863 0.8164 0.4011 0.6069 0.8123 0.4016 O85 0.0863 0.6836 0.4011 0.1069 0.6877 0.4016 O86 0.0863 0.3164 0.4011 0.1069 0.3123 0.4016 O87 0.3190 0.3333 0.2836 0.3193 0.3343 0.2855 O88 0.3190 0.6667 0.2836 0.3193 0.6657 0.2855 O89 0.8190 0.8333 0.2836 0.8193 0.8343 0.2855 O90 0.8190 0.1667 0.2836 0.8193 0.1657 0.2855 O91 0.6586 0.3333 0.2611 0.6660 0.3316 0.2674 O92 0.6586 0.6667 0.2611 0.6660 0.6684 0.2674 O93 0.1586 0.8333 0.2611 0.1660 0.8316 0.2674 O94 0.1586 0.1667 0.2611 0.1660 0.1684 0.2674 O95 0.6890 0.1677 0.4536 0.7093 0.1713 0.4558 O96 0.6890 0.8323 0.4536 0.7093 0.8287 0.4558 O97 0.1890 0.6677 0.4536 0.2093 0.6713 0.4558 O98 0.1890 0.3323 0.4536 0.2093 0.3287 0.4558 O99 0.4257 0.0000 0.1619 0.4295 0.0000 0.1746 O100 0.9257 0.5000 0.1619 0.9295 0.5000 0.1746 O101 0.5520 0.0000 0.3827 0.5682 0.0000 0.3075 O102 0.0520 0.5000 0.3827 0.0682 0.5000 0.3075 O103 0.9650 0.0000 0.3495 0.9866 0.0000 0.3509 O104 0.4650 0.5000 0.3495 0.4866 0.5000 0.3509 O105 0.0126 0.0000 0.1952 -0.0006 0.0000 0.1896 O106 0.5126 0.5000 0.1952 0.4994 0.5000 0.1896 O107 0.2838 0.1712 0.3268 0.2656 0.1888 0.3476 O108 0.2838 0.8288 0.3268 0.2656 0.8112 0.3476 O109 0.7838 0.6712 0.3268 0.7656 0.6888 0.3476 O110 0.7838 0.3288 0.3268 0.7656 0.3112 0.3476 O111 0.6938 0.1712 0.2179 0.7177 0.1872 0.2038 O112 0.6938 0.8288 0.2179 0.7177 0.8128 0.2038 O113 0.1938 0.6712 0.2179 0.2177 0.6872 0.2038 O114 0.1938 0.3288 0.2179 0.2177 0.3128 0.2038 O115 0.4352 0.3638 0.1520 0.3403 0.3527 0.1611 O116 0.4352 0.6362 0.1520 0.3403 0.6473 0.1611 O117 0.9352 0.8638 0.1520 0.8403 0.8527 0.1611 O118 0.9352 0.1362 0.1520 0.8403 0.1473 0.1611 O119 0.5424 0.3638 0.3926 0.5032 0.3841 0.4613 O120 0.5424 0.6362 0.3926 0.5032 0.6159 0.4613 O121 0.0424 0.8638 0.3926 0.0032 0.8841 0.4613 O122 0.0424 0.1362 0.3926 0.0032 0.1159 0.4613 O123 0.4707 0.1378 0.3363 0.4668 0.1150 0.2957 O124 0.4707 0.8622 0.3363 0.4668 0.8850 0.2957 O125 0.9707 0.6378 0.3363 0.9668 0.6150 0.2957 O126 0.9707 0.3622 0.3363 0.9668 0.3850 0.2957 O127 0.5070 0.1378 0.2084 0.5194 0.1252 0.1931 O128 0.5070 0.8622 0.2084 0.5194 0.8748 0.1931 O129 0.0070 0.6378 0.2084 0.0194 0.6252 0.1931 O130 0.0070 0.3622 0.2084 0.0194 0.3748 0.1931 O131 0.2824 0.1865 0.2119 0.3007 0.1817 0.2309 O132 0.2824 0.8135 0.2119 0.3007 0.8183 0.2309 O133 0.7824 0.6865 0.2119 0.8007 0.6817 0.2309 O134 0.7824 0.3135 0.2119 0.8007 0.3183 0.2309 O135 0.6952 0.1865 0.3327 0.6799 0.1629 0.3165 O136 0.6952 0.8135 0.3327 0.6799 0.8371 0.3165 O137 0.1952 0.6865 0.3327 0.1799 0.6629 0.3165 O138 0.1952 0.3135 0.3327 0.1799 0.3371 0.3165 O139 0.8518 0.0000 0.3999 0.8746 0.0000 0.4059 O140 0.3518 0.5000 0.3999 0.3746 0.5000 0.4059 H37 0.3773 0.0000 0.1697 0.4207 0.0000 0.1371 H38 0.8773 0.5000 0.1697 0.9207 0.5000 0.1371 H39 0.6003 0.0000 0.3749 0.6015 0.0000 0.3357 H40 0.1003 0.5000 0.3749 0.1015 0.5000 0.3357 H41 0.4491 0.0000 0.1957 0.3837 0.0000 0.1912 H42 0.9491 0.5000 0.1957 0.8837 0.5000 0.1912 H43 0.5285 0.0000 0.3490 0.5953 0.0000 0.2750 H44 0.0285 0.5000 0.3490 0.0953 0.5000 0.2750 H45 0.9192 0.0000 0.3653 0.9446 0.0000 0.3726 H46 0.4192 0.5000 0.3653 0.4446 0.5000 0.3726 H47 0.0584 0.0000 0.1794 0.0390 0.0000 0.1652 H48 0.5584 0.5000 0.1794 0.5390 0.5000 0.1652 H49 0.9957 0.0000 0.3795 0.0244 0.0000 0.3751 H50 0.4957 0.5000 0.3795 0.5244 0.5000 0.3751 H51 0.9820 0.0000 0.1651 0.9593 0.0000 0.1681 H52 0.4820 0.5000 0.1651 0.4593 0.5000 0.1681 H53 0.2535 0.1529 0.3558 0.2285 0.1692 0.3711 H54 0.2535 0.8471 0.3558 0.2285 0.8308 0.3711 H55 0.7535 0.6529 0.3558 0.7285 0.6692 0.3711 H56 0.7535 0.3471 0.3558 0.7285 0.3308 0.3711 H57 0.7241 0.1529 0.1888 0.7609 0.1732 0.1860 H58 0.7241 0.8471 0.1888 0.7609 0.8268 0.1860 H59 0.2241 0.6529 0.1888 0.2609 0.6732 0.1860 H60 0.2241 0.3471 0.1888 0.2609 0.3268 0.1860 H61 0.3101 0.1209 0.3177 0.3100 0.1664 0.3600 H62 0.3101 0.8791 0.3177 0.3100 0.8336 0.3600 H63 0.8101 0.6209 0.3177 0.8100 0.6664 0.3600 H64 0.8101 0.3791 0.3177 0.8100 0.3336 0.3600 H65 0.6675 0.1209 0.2269 0.6907 0.1360 0.2038 H66 0.6675 0.8791 0.2269 0.6907 0.8640 0.2038 H67 0.1675 0.6209 0.2269 0.1907 0.6360 0.2038 H68 0.1675 0.3791 0.2269 0.1907 0.3640 0.2038 H69 0.3896 0.3617 0.1360 0.3740 0.3238 0.1832 H70 0.3896 0.6383 0.1360 0.3740 0.6762 0.1832 H71 0.8896 0.8617 0.1360 0.8740 0.8238 0.1832 H72 0.8896 0.1383 0.1360 0.8740 0.1762 0.1832 H73 0.5880 0.3617 0.4086 0.4583 0.3840 0.4819 H74 0.5880 0.6383 0.4086 0.4583 0.6160 0.4819 H75 0.0880 0.8617 0.4086 -0.0417 0.8840 0.4819 H76 0.0880 0.1383 0.4086 -0.0417 0.1160 0.4819 H77 0.4278 0.3912 0.1862 0.3529 0.3412 0.1250 H78 0.4278 0.6088 0.1862 0.3529 0.6588 0.1250 H79 0.9278 0.8912 0.1862 0.8529 0.8412 0.1250 H80 0.9278 0.1088 0.1862 0.8529 0.1588 0.1250 H81 0.5499 0.3912 0.3585 0.5346 0.4186 0.4807 H82 0.5499 0.6088 0.3585 0.5346 0.5814 0.4807 H83 0.0499 0.8912 0.3585 0.0346 0.9186 0.4807 H84 0.0499 0.1088 0.3585 0.0346 0.0814 0.4807 H85 0.4365 0.1362 0.3084 0.4358 0.1246 0.3268 H86 0.4365 0.8638 0.3084 0.4358 0.8754 0.3268 H87 0.9365 0.6362 0.3084 0.9358 0.6246 0.3268 H88 0.9365 0.3638 0.3084 0.9358 0.3754 0.3268 H89 0.5411 0.1362 0.2362 0.5629 0.0956 0.1908 H90 0.5411 0.8638 0.2362 0.5629 0.9044 0.1908 H91 0.0411 0.6362 0.2362 0.0629 0.5956 0.1908 H92 0.0411 0.3638 0.2362 0.0629 0.4044 0.1908 H93 0.4530 0.1057 0.3660 0.5013 0.0742 0.3070 H94 0.4530 0.8943 0.3660 0.5013 0.9258 0.3070 H95 0.9530 0.6057 0.3660 0.0013 0.5742 0.3070 H96 0.9530 0.3943 0.3660 0.0013 0.4258 0.3070 H97 0.5246 0.1057 0.1787 0.4848 0.0807 0.1899 H98 0.5246 0.8943 0.1787 0.4848 0.9193 0.1899 H99 0.0246 0.6057 0.1787 -0.0152 0.5807 0.1899 H100 0.0246 0.3943 0.1787 -0.0152 0.4193 0.1899 H101 0.2776 0.1253 0.2087 0.3017 0.1202 0.2322 H102 0.2776 0.8747 0.2087 0.3017 0.8798 0.2322 H103 0.7776 0.6253 0.2087 0.8017 0.6202 0.2322 H104 0.7776 0.3747 0.2087 0.8017 0.3798 0.2322 H105 0.7000 0.1253 0.3359 0.7013 0.1110 0.3293 H106 0.7000 0.8747 0.3359 0.7013 0.8890 0.3293 H107 0.2000 0.6253 0.3359 0.2013 0.6110 0.3293 H108 0.2000 0.3747 0.3359 0.2013 0.3890 0.3293 H109 0.3241 0.1991 0.1929 0.3476 0.2031 0.2329 H110 0.3241 0.8009 0.1929 0.3476 0.7969 0.2329 H111 0.8241 0.6991 0.1929 0.8476 0.7031 0.2329 H112 0.8241 0.3009 0.1929 0.8476 0.2969 0.2329 H113 0.6535 0.1991 0.3517 0.6494 0.1787 0.3465 H114 0.6535 0.8009 0.3517 0.6494 0.8213 0.3465 H115 0.1535 0.6991 0.3517 0.1494 0.6787 0.3465 H116 0.1535 0.3009 0.3517 0.1494 0.3213 0.3465 H117 0.8038 0.0000 0.3885 0.8273 0.0000 0.3941 H118 0.3038 0.5000 0.3885 0.3273 0.5000 0.3941 H121 0.8542 0.0000 0.4383 0.8762 0.0000 0.4446 H122 0.3542 0.5000 0.4383 0.3762 0.5000 0.4446 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 0.0001 0.0000 -0.0003 0.0011 -0.0000 -0.0071 K2 0.0001 0.0000 -0.0003 0.0011 -0.0000 -0.0071 S1 0.0005 -0.0002 -0.0002 0.0095 -0.0034 -0.0052 S2 0.0005 0.0002 -0.0002 0.0095 0.0034 -0.0052 S3 0.0005 -0.0002 -0.0002 0.0095 -0.0034 -0.0052 S4 0.0005 0.0002 -0.0002 0.0095 0.0034 -0.0052 Cl3 0.0006 0.0002 -0.0001 0.0113 0.0027 -0.0026 Cl4 0.0006 -0.0002 -0.0001 0.0113 -0.0027 -0.0026 Cl5 0.0006 0.0002 -0.0001 0.0113 0.0027 -0.0026 Cl6 0.0006 -0.0002 -0.0001 0.0113 -0.0027 -0.0026 O1 -0.0006 0.0016 0.0011 -0.0119 0.0260 0.0283 O2 -0.0006 -0.0016 0.0011 -0.0119 -0.0260 0.0283 O3 -0.0006 0.0016 0.0011 -0.0119 0.0260 0.0283 O4 -0.0006 -0.0016 0.0011 -0.0119 -0.0260 0.0283 O9 -0.0001 -0.0017 0.0001 -0.0028 -0.0268 0.0027 O10 -0.0001 0.0017 0.0001 -0.0028 0.0268 0.0027 O11 -0.0001 -0.0017 0.0001 -0.0028 -0.0268 0.0027 O12 -0.0001 0.0017 0.0001 -0.0028 0.0268 0.0027 O13 0.0008 0.0002 -0.0007 0.0159 0.0036 -0.0175 O14 0.0008 -0.0002 -0.0007 0.0159 -0.0036 -0.0175 O15 0.0008 0.0002 -0.0007 0.0159 0.0036 -0.0175 O16 0.0008 -0.0002 -0.0007 0.0159 -0.0036 -0.0175 O17 -0.0005 -0.0000 0.0002 -0.0101 -0.0006 0.0059 O18 -0.0005 0.0000 0.0002 -0.0101 0.0006 0.0059 O19 -0.0005 -0.0000 0.0002 -0.0101 -0.0006 0.0059 O20 -0.0005 0.0000 0.0002 -0.0101 0.0006 0.0059 O21 -0.0003 0.0000 0.0005 -0.0064 -0.0000 0.0117 O22 -0.0003 0.0000 0.0005 -0.0064 -0.0000 0.0117 H1 -0.0010 0.0000 -0.0005 -0.0194 -0.0000 -0.0119 H2 -0.0010 0.0000 -0.0005 -0.0194 -0.0000 -0.0119 H3 0.0004 0.0000 0.0005 0.0089 -0.0000 0.0131 H4 0.0004 0.0000 0.0005 0.0089 -0.0000 0.0131 K7 0.0010 0.0000 -0.0003 0.0209 -0.0000 -0.0065 K8 0.0010 0.0000 -0.0003 0.0209 -0.0000 -0.0065 K9 0.0000 0.0000 -0.0001 0.0005 -0.0000 -0.0016 K10 0.0000 0.0000 -0.0001 0.0005 -0.0000 -0.0016 K11 -0.0006 0.0000 0.0001 -0.0111 -0.0000 0.0027 K12 -0.0006 0.0000 0.0001 -0.0111 -0.0000 0.0027 K15 0.0003 -0.0001 0.0002 0.0056 -0.0010 0.0039 K16 0.0003 0.0001 0.0002 0.0056 0.0010 0.0039 K17 0.0003 -0.0001 0.0002 0.0056 -0.0010 0.0039 K18 0.0003 0.0001 0.0002 0.0056 0.0010 0.0039 K19 -0.0002 0.0004 -0.0003 -0.0049 0.0071 -0.0069 K20 -0.0002 -0.0004 -0.0003 -0.0049 -0.0071 -0.0069 K21 -0.0002 0.0004 -0.0003 -0.0049 0.0071 -0.0069 K22 -0.0002 -0.0004 -0.0003 -0.0049 -0.0071 -0.0069 Mg5 -0.0008 0.0000 0.0000 -0.0159 -0.0000 0.0003 Mg6 -0.0008 0.0000 0.0000 -0.0159 -0.0000 0.0003 Mg7 0.0000 0.0000 0.0004 0.0007 -0.0000 0.0110 Mg8 0.0000 0.0000 0.0004 0.0007 -0.0000 0.0110 Mg9 0.0003 -0.0005 0.0001 0.0067 -0.0084 0.0033 Mg10 0.0003 0.0005 0.0001 0.0067 0.0084 0.0033 Mg11 0.0003 -0.0005 0.0001 0.0067 -0.0084 0.0033 Mg12 0.0003 0.0005 0.0001 0.0067 0.0084 0.0033 Mg13 -0.0008 -0.0002 0.0004 -0.0152 -0.0032 0.0105 Mg14 -0.0008 0.0002 0.0004 -0.0152 0.0032 0.0105 Mg15 -0.0008 -0.0002 0.0004 -0.0152 -0.0032 0.0105 Mg16 -0.0008 0.0002 0.0004 -0.0152 0.0032 0.0105 Mg17 -0.0010 0.0007 -0.0007 -0.0191 0.0106 -0.0189 Mg18 -0.0010 -0.0007 -0.0007 -0.0191 -0.0106 -0.0189 Mg19 -0.0010 0.0007 -0.0007 -0.0191 0.0106 -0.0189 Mg20 -0.0010 -0.0007 -0.0007 -0.0191 -0.0106 -0.0189 S5 0.0010 -0.0018 0.0002 0.0197 -0.0294 0.0039 S6 0.0010 0.0018 0.0002 0.0197 0.0294 0.0039 S7 0.0010 -0.0018 0.0002 0.0197 -0.0294 0.0039 S8 0.0010 0.0018 0.0002 0.0197 0.0294 0.0039 S9 0.0006 0.0010 -0.0001 0.0122 0.0155 -0.0035 S10 0.0006 -0.0010 -0.0001 0.0122 -0.0155 -0.0035 S11 0.0006 0.0010 -0.0001 0.0122 0.0155 -0.0035 S12 0.0006 -0.0010 -0.0001 0.0122 -0.0155 -0.0035 S13 0.0010 -0.0009 0.0000 0.0207 -0.0140 0.0002 S14 0.0010 0.0009 0.0000 0.0207 0.0140 0.0002 S15 0.0010 -0.0009 0.0000 0.0207 -0.0140 0.0002 S16 0.0010 0.0009 0.0000 0.0207 0.0140 0.0002 Cl7 0.0001 0.0000 0.0002 0.0022 -0.0000 0.0049 Cl8 0.0001 0.0000 0.0002 0.0022 -0.0000 0.0049 Cl9 0.0002 0.0000 0.0001 0.0042 -0.0000 0.0014 Cl10 0.0002 0.0000 0.0001 0.0042 -0.0000 0.0014 Cl11 0.0002 0.0000 -0.0001 0.0035 -0.0000 -0.0034 Cl12 0.0002 0.0000 -0.0001 0.0035 -0.0000 -0.0034 Cl13 -0.0001 0.0000 0.0002 -0.0028 -0.0000 0.0042 Cl14 -0.0001 0.0000 0.0002 -0.0028 -0.0000 0.0042 Cl19 0.0001 -0.0000 0.0000 0.0028 -0.0002 0.0008 Cl20 0.0001 0.0000 0.0000 0.0028 0.0002 0.0008 Cl21 0.0001 -0.0000 0.0000 0.0028 -0.0002 0.0008 Cl22 0.0001 0.0000 0.0000 0.0028 0.0002 0.0008 O39 0.0000 0.0001 -0.0001 0.0002 0.0012 -0.0037 O40 0.0000 -0.0001 -0.0001 0.0002 -0.0012 -0.0037 O41 0.0000 0.0001 -0.0001 0.0002 0.0012 -0.0037 O42 0.0000 -0.0001 -0.0001 0.0002 -0.0012 -0.0037 O47 -0.0005 0.0011 0.0000 -0.0093 0.0183 0.0004 O48 -0.0005 -0.0011 0.0000 -0.0093 -0.0183 0.0004 O49 -0.0005 0.0011 0.0000 -0.0093 0.0183 0.0004 O50 -0.0005 -0.0011 0.0000 -0.0093 -0.0183 0.0004 O51 -0.0001 -0.0003 -0.0005 -0.0024 -0.0049 -0.0136 O52 -0.0001 0.0003 -0.0005 -0.0024 0.0049 -0.0136 O53 -0.0001 -0.0003 -0.0005 -0.0024 -0.0049 -0.0136 O54 -0.0001 0.0003 -0.0005 -0.0024 0.0049 -0.0136 O55 -0.0012 0.0001 -0.0005 -0.0231 0.0023 -0.0136 O56 -0.0012 -0.0001 -0.0005 -0.0231 -0.0023 -0.0136 O57 -0.0012 0.0001 -0.0005 -0.0231 0.0023 -0.0136 O58 -0.0012 -0.0001 -0.0005 -0.0231 -0.0023 -0.0136 O59 -0.0002 -0.0002 0.0001 -0.0034 -0.0038 0.0016 O60 -0.0002 0.0002 0.0001 -0.0034 0.0038 0.0016 O61 -0.0002 -0.0002 0.0001 -0.0034 -0.0038 0.0016 O62 -0.0002 0.0002 0.0001 -0.0034 0.0038 0.0016 O63 -0.0001 0.0007 0.0000 -0.0025 0.0110 0.0007 O64 -0.0001 -0.0007 0.0000 -0.0025 -0.0110 0.0007 O65 -0.0001 0.0007 0.0000 -0.0025 0.0110 0.0007 O66 -0.0001 -0.0007 0.0000 -0.0025 -0.0110 0.0007 O67 -0.0006 -0.0003 0.0003 -0.0113 -0.0041 0.0076 O68 -0.0006 0.0003 0.0003 -0.0113 0.0041 0.0076 O69 -0.0006 -0.0003 0.0003 -0.0113 -0.0041 0.0076 O70 -0.0006 0.0003 0.0003 -0.0113 0.0041 0.0076 O71 0.0001 -0.0002 0.0004 0.0015 -0.0029 0.0098 O72 0.0001 0.0002 0.0004 0.0015 0.0029 0.0098 O73 0.0001 -0.0002 0.0004 0.0015 -0.0029 0.0098 O74 0.0001 0.0002 0.0004 0.0015 0.0029 0.0098 O83 -0.0000 0.0006 -0.0016 -0.0001 0.0101 -0.0407 maximum gradient = 0.0419 O84 -0.0000 -0.0006 -0.0016 -0.0001 -0.0101 -0.0407 O85 -0.0000 0.0006 -0.0016 -0.0001 0.0101 -0.0407 O86 -0.0000 -0.0006 -0.0016 -0.0001 -0.0101 -0.0407 O87 -0.0006 0.0006 -0.0002 -0.0111 0.0103 -0.0055 O88 -0.0006 -0.0006 -0.0002 -0.0111 -0.0103 -0.0055 O89 -0.0006 0.0006 -0.0002 -0.0111 0.0103 -0.0055 O90 -0.0006 -0.0006 -0.0002 -0.0111 -0.0103 -0.0055 O91 0.0003 -0.0012 0.0005 0.0060 -0.0187 0.0138 O92 0.0003 0.0012 0.0005 0.0060 0.0187 0.0138 O93 0.0003 -0.0012 0.0005 0.0060 -0.0187 0.0138 O94 0.0003 0.0012 0.0005 0.0060 0.0187 0.0138 O95 0.0014 0.0012 0.0003 0.0270 0.0193 0.0071 O96 0.0014 -0.0012 0.0003 0.0270 -0.0193 0.0071 O97 0.0014 0.0012 0.0003 0.0270 0.0193 0.0071 O98 0.0014 -0.0012 0.0003 0.0270 -0.0193 0.0071 O99 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0002 O100 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0002 O101 0.0011 0.0000 0.0003 0.0221 -0.0000 0.0087 O102 0.0011 0.0000 0.0003 0.0221 -0.0000 0.0087 O103 0.0012 0.0000 -0.0000 0.0232 -0.0000 -0.0005 O104 0.0012 0.0000 -0.0000 0.0232 -0.0000 -0.0005 O105 0.0002 0.0000 -0.0002 0.0040 -0.0000 -0.0051 O106 0.0002 0.0000 -0.0002 0.0040 -0.0000 -0.0051 O107 -0.0000 0.0000 -0.0003 -0.0005 0.0007 -0.0082 O108 -0.0000 -0.0000 -0.0003 -0.0005 -0.0007 -0.0082 O109 -0.0000 0.0000 -0.0003 -0.0005 0.0007 -0.0082 O110 -0.0000 -0.0000 -0.0003 -0.0005 -0.0007 -0.0082 O111 -0.0003 -0.0007 0.0003 -0.0055 -0.0118 0.0080 O112 -0.0003 0.0007 0.0003 -0.0055 0.0118 0.0080 O113 -0.0003 -0.0007 0.0003 -0.0055 -0.0118 0.0080 O114 -0.0003 0.0007 0.0003 -0.0055 0.0118 0.0080 O115 -0.0007 -0.0005 0.0002 -0.0134 -0.0085 0.0040 O116 -0.0007 0.0005 0.0002 -0.0134 0.0085 0.0040 O117 -0.0007 -0.0005 0.0002 -0.0134 -0.0085 0.0040 O118 -0.0007 0.0005 0.0002 -0.0134 0.0085 0.0040 O119 -0.0007 0.0000 0.0007 -0.0142 0.0004 0.0187 O120 -0.0007 -0.0000 0.0007 -0.0142 -0.0004 0.0187 O121 -0.0007 0.0000 0.0007 -0.0142 0.0004 0.0187 O122 -0.0007 -0.0000 0.0007 -0.0142 -0.0004 0.0187 O123 0.0001 0.0005 0.0004 0.0029 0.0084 0.0089 O124 0.0001 -0.0005 0.0004 0.0029 -0.0084 0.0089 O125 0.0001 0.0005 0.0004 0.0029 0.0084 0.0089 O126 0.0001 -0.0005 0.0004 0.0029 -0.0084 0.0089 O127 -0.0002 -0.0012 -0.0000 -0.0048 -0.0188 -0.0006 O128 -0.0002 0.0012 -0.0000 -0.0048 0.0188 -0.0006 O129 -0.0002 -0.0012 -0.0000 -0.0048 -0.0188 -0.0006 O130 -0.0002 0.0012 -0.0000 -0.0048 0.0188 -0.0006 O131 0.0001 0.0006 -0.0004 0.0013 0.0097 -0.0095 O132 0.0001 -0.0006 -0.0004 0.0013 -0.0097 -0.0095 O133 0.0001 0.0006 -0.0004 0.0013 0.0097 -0.0095 O134 0.0001 -0.0006 -0.0004 0.0013 -0.0097 -0.0095 O135 -0.0005 0.0001 -0.0003 -0.0094 0.0017 -0.0079 O136 -0.0005 -0.0001 -0.0003 -0.0094 -0.0017 -0.0079 O137 -0.0005 0.0001 -0.0003 -0.0094 0.0017 -0.0079 O138 -0.0005 -0.0001 -0.0003 -0.0094 -0.0017 -0.0079 O139 0.0010 0.0000 0.0007 0.0202 -0.0000 0.0172 O140 0.0010 0.0000 0.0007 0.0202 -0.0000 0.0172 H37 -0.0002 0.0000 0.0002 -0.0041 -0.0000 0.0054 H38 -0.0002 0.0000 0.0002 -0.0041 -0.0000 0.0054 H39 -0.0008 0.0000 0.0001 -0.0154 -0.0000 0.0021 H40 -0.0008 0.0000 0.0001 -0.0154 -0.0000 0.0021 H41 -0.0006 0.0000 -0.0001 -0.0112 -0.0000 -0.0023 H42 -0.0006 0.0000 -0.0001 -0.0112 -0.0000 -0.0023 H43 -0.0006 0.0000 0.0007 -0.0123 -0.0000 0.0179 H44 -0.0006 0.0000 0.0007 -0.0123 -0.0000 0.0179 H45 0.0004 0.0000 -0.0003 0.0072 -0.0000 -0.0072 H46 0.0004 0.0000 -0.0003 0.0072 -0.0000 -0.0072 H47 0.0004 0.0000 -0.0002 0.0082 -0.0000 -0.0049 H48 0.0004 0.0000 -0.0002 0.0082 -0.0000 -0.0049 H49 -0.0003 0.0000 -0.0005 -0.0054 -0.0000 -0.0129 H50 -0.0003 0.0000 -0.0005 -0.0054 -0.0000 -0.0129 H51 -0.0003 0.0000 0.0002 -0.0054 -0.0000 0.0046 H52 -0.0003 0.0000 0.0002 -0.0054 -0.0000 0.0046 H53 0.0002 0.0002 -0.0000 0.0042 0.0035 -0.0005 H54 0.0002 -0.0002 -0.0000 0.0042 -0.0035 -0.0005 H55 0.0002 0.0002 -0.0000 0.0042 0.0035 -0.0005 H56 0.0002 -0.0002 -0.0000 0.0042 -0.0035 -0.0005 H57 -0.0005 -0.0011 0.0001 -0.0106 -0.0170 0.0028 H58 -0.0005 0.0011 0.0001 -0.0106 0.0170 0.0028 H59 -0.0005 -0.0011 0.0001 -0.0106 -0.0170 0.0028 H60 -0.0005 0.0011 0.0001 -0.0106 0.0170 0.0028 H61 0.0001 -0.0005 0.0002 0.0027 -0.0079 0.0054 H62 0.0001 0.0005 0.0002 0.0027 0.0079 0.0054 H63 0.0001 -0.0005 0.0002 0.0027 -0.0079 0.0054 H64 0.0001 0.0005 0.0002 0.0027 0.0079 0.0054 H65 -0.0001 -0.0005 -0.0001 -0.0028 -0.0088 -0.0023 H66 -0.0001 0.0005 -0.0001 -0.0028 0.0088 -0.0023 H67 -0.0001 -0.0005 -0.0001 -0.0028 -0.0088 -0.0023 H68 -0.0001 0.0005 -0.0001 -0.0028 0.0088 -0.0023 H69 0.0004 0.0005 0.0001 0.0078 0.0082 0.0037 H70 0.0004 -0.0005 0.0001 0.0078 -0.0082 0.0037 H71 0.0004 0.0005 0.0001 0.0078 0.0082 0.0037 H72 0.0004 -0.0005 0.0001 0.0078 -0.0082 0.0037 H73 0.0006 0.0001 -0.0006 0.0120 0.0020 -0.0158 H74 0.0006 -0.0001 -0.0006 0.0120 -0.0020 -0.0158 H75 0.0006 0.0001 -0.0006 0.0120 0.0020 -0.0158 H76 0.0006 -0.0001 -0.0006 0.0120 -0.0020 -0.0158 H77 -0.0005 0.0010 -0.0001 -0.0098 0.0166 -0.0016 H78 -0.0005 -0.0010 -0.0001 -0.0098 -0.0166 -0.0016 H79 -0.0005 0.0010 -0.0001 -0.0098 0.0166 -0.0016 H80 -0.0005 -0.0010 -0.0001 -0.0098 -0.0166 -0.0016 H81 0.0004 0.0004 -0.0004 0.0084 0.0067 -0.0097 H82 0.0004 -0.0004 -0.0004 0.0084 -0.0067 -0.0097 H83 0.0004 0.0004 -0.0004 0.0084 0.0067 -0.0097 H84 0.0004 -0.0004 -0.0004 0.0084 -0.0067 -0.0097 H85 -0.0002 0.0001 -0.0003 -0.0047 0.0013 -0.0079 H86 -0.0002 -0.0001 -0.0003 -0.0047 -0.0013 -0.0079 H87 -0.0002 0.0001 -0.0003 -0.0047 0.0013 -0.0079 H88 -0.0002 -0.0001 -0.0003 -0.0047 -0.0013 -0.0079 H89 -0.0005 -0.0000 -0.0001 -0.0099 -0.0003 -0.0014 H90 -0.0005 0.0000 -0.0001 -0.0099 0.0003 -0.0014 H91 -0.0005 -0.0000 -0.0001 -0.0099 -0.0003 -0.0014 H92 -0.0005 0.0000 -0.0001 -0.0099 0.0003 -0.0014 H93 0.0002 -0.0004 -0.0000 0.0032 -0.0065 -0.0007 H94 0.0002 0.0004 -0.0000 0.0032 0.0065 -0.0007 H95 0.0002 -0.0004 -0.0000 0.0032 -0.0065 -0.0007 H96 0.0002 0.0004 -0.0000 0.0032 0.0065 -0.0007 H97 0.0003 0.0008 -0.0002 0.0057 0.0132 -0.0062 H98 0.0003 -0.0008 -0.0002 0.0057 -0.0132 -0.0062 H99 0.0003 0.0008 -0.0002 0.0057 0.0132 -0.0062 H100 0.0003 -0.0008 -0.0002 0.0057 -0.0132 -0.0062 H101 0.0001 0.0002 -0.0001 0.0020 0.0037 -0.0019 H102 0.0001 -0.0002 -0.0001 0.0020 -0.0037 -0.0019 H103 0.0001 0.0002 -0.0001 0.0020 0.0037 -0.0019 H104 0.0001 -0.0002 -0.0001 0.0020 -0.0037 -0.0019 H105 0.0005 -0.0002 0.0003 0.0093 -0.0027 0.0068 H106 0.0005 0.0002 0.0003 0.0093 0.0027 0.0068 H107 0.0005 -0.0002 0.0003 0.0093 -0.0027 0.0068 H108 0.0005 0.0002 0.0003 0.0093 0.0027 0.0068 H109 -0.0001 0.0002 0.0004 -0.0021 0.0036 0.0101 H110 -0.0001 -0.0002 0.0004 -0.0021 -0.0036 0.0101 H111 -0.0001 0.0002 0.0004 -0.0021 0.0036 0.0101 H112 -0.0001 -0.0002 0.0004 -0.0021 -0.0036 0.0101 H113 0.0001 0.0003 0.0004 0.0020 0.0044 0.0091 H114 0.0001 -0.0003 0.0004 0.0020 -0.0044 0.0091 H115 0.0001 0.0003 0.0004 0.0020 0.0044 0.0091 H116 0.0001 -0.0003 0.0004 0.0020 -0.0044 0.0091 H117 0.0005 0.0000 0.0001 0.0100 -0.0000 0.0021 H118 0.0005 0.0000 0.0001 0.0100 -0.0000 0.0021 H121 0.0001 0.0000 0.0005 0.0010 -0.0000 0.0118 H122 0.0001 0.0000 0.0005 0.0010 -0.0000 0.0118 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.018 5.984 0.173 8.175 K2 2.018 5.984 0.173 8.175 S1 1.049 1.899 0.817 3.765 S2 1.049 1.899 0.817 3.765 S3 1.049 1.899 0.817 3.765 S4 1.049 1.899 0.817 3.765 Cl3 1.318 2.844 0.003 4.165 Cl4 1.318 2.844 0.003 4.165 Cl5 1.318 2.844 0.003 4.165 Cl6 1.318 2.844 0.003 4.165 O1 1.270 2.896 0.017 4.183 O2 1.270 2.896 0.017 4.183 O3 1.270 2.896 0.017 4.183 O4 1.270 2.896 0.017 4.183 O9 1.258 2.934 0.014 4.206 O10 1.258 2.934 0.014 4.206 O11 1.258 2.934 0.014 4.206 O12 1.258 2.934 0.014 4.206 O13 1.271 2.889 0.018 4.178 O14 1.271 2.889 0.018 4.178 O15 1.271 2.889 0.018 4.178 O16 1.271 2.889 0.018 4.178 O17 1.261 2.903 0.014 4.178 O18 1.261 2.903 0.014 4.178 O19 1.261 2.903 0.014 4.178 O20 1.261 2.903 0.014 4.178 O21 1.230 2.997 0.012 4.239 O22 1.230 2.997 0.012 4.239 H1 0.151 0.006 0.000 0.158 H2 0.151 0.006 0.000 0.158 H3 0.157 0.006 0.000 0.163 H4 0.157 0.006 0.000 0.163 K7 2.035 6.022 0.234 8.291 K8 2.035 6.022 0.234 8.291 K9 2.041 6.028 0.240 8.308 K10 2.041 6.028 0.240 8.308 K11 2.003 5.953 0.133 8.089 K12 2.003 5.953 0.133 8.089 K15 2.051 6.050 0.269 8.369 K16 2.051 6.050 0.269 8.369 K17 2.051 6.050 0.269 8.369 K18 2.051 6.050 0.269 8.369 K19 2.033 6.008 0.211 8.253 K20 2.033 6.008 0.211 8.253 K21 2.033 6.008 0.211 8.253 K22 2.033 6.008 0.211 8.253 Mg5 0.257 0.407 0.280 0.944 Mg6 0.257 0.407 0.280 0.944 Mg7 0.270 0.416 0.283 0.969 Mg8 0.270 0.416 0.283 0.969 Mg9 0.267 0.411 0.271 0.949 Mg10 0.267 0.411 0.271 0.949 Mg11 0.267 0.411 0.271 0.949 Mg12 0.267 0.411 0.271 0.949 Mg13 0.277 0.402 0.256 0.934 Mg14 0.277 0.402 0.256 0.934 Mg15 0.277 0.402 0.256 0.934 Mg16 0.277 0.402 0.256 0.934 Mg17 0.253 0.355 0.222 0.830 Mg18 0.253 0.355 0.222 0.830 Mg19 0.253 0.355 0.222 0.830 Mg20 0.253 0.355 0.222 0.830 S5 1.053 1.909 0.823 3.784 S6 1.053 1.909 0.823 3.784 S7 1.053 1.909 0.823 3.784 S8 1.053 1.909 0.823 3.784 S9 1.052 1.912 0.829 3.793 S10 1.052 1.912 0.829 3.793 S11 1.052 1.912 0.829 3.793 S12 1.052 1.912 0.829 3.793 S13 1.053 1.904 0.812 3.769 S14 1.053 1.904 0.812 3.769 S15 1.053 1.904 0.812 3.769 S16 1.053 1.904 0.812 3.769 Cl7 1.317 2.843 0.001 4.161 Cl8 1.317 2.843 0.001 4.161 Cl9 1.318 2.853 0.003 4.175 Cl10 1.318 2.853 0.003 4.175 Cl11 1.317 2.854 0.003 4.174 Cl12 1.317 2.854 0.003 4.174 Cl13 1.318 2.840 0.002 4.160 Cl14 1.318 2.840 0.002 4.160 Cl19 1.316 2.848 0.002 4.166 Cl20 1.316 2.848 0.002 4.166 Cl21 1.316 2.848 0.002 4.166 Cl22 1.316 2.848 0.002 4.166 O39 1.258 2.923 0.014 4.195 O40 1.258 2.923 0.014 4.195 O41 1.258 2.923 0.014 4.195 O42 1.258 2.923 0.014 4.195 O47 1.258 2.904 0.012 4.173 O48 1.258 2.904 0.012 4.173 O49 1.258 2.904 0.012 4.173 O50 1.258 2.904 0.012 4.173 O51 1.272 2.899 0.017 4.188 O52 1.272 2.899 0.017 4.188 O53 1.272 2.899 0.017 4.188 O54 1.272 2.899 0.017 4.188 O55 1.282 2.888 0.021 4.191 O56 1.282 2.888 0.021 4.191 O57 1.282 2.888 0.021 4.191 O58 1.282 2.888 0.021 4.191 O59 1.269 2.892 0.016 4.177 O60 1.269 2.892 0.016 4.177 O61 1.269 2.892 0.016 4.177 O62 1.269 2.892 0.016 4.177 O63 1.262 2.935 0.016 4.212 O64 1.262 2.935 0.016 4.212 O65 1.262 2.935 0.016 4.212 O66 1.262 2.935 0.016 4.212 O67 1.260 2.943 0.016 4.219 O68 1.260 2.943 0.016 4.219 O69 1.260 2.943 0.016 4.219 O70 1.260 2.943 0.016 4.219 O71 1.259 2.939 0.015 4.214 O72 1.259 2.939 0.015 4.214 O73 1.259 2.939 0.015 4.214 O74 1.259 2.939 0.015 4.214 O83 1.263 2.902 0.014 4.179 O84 1.263 2.902 0.014 4.179 O85 1.263 2.902 0.014 4.179 O86 1.263 2.902 0.014 4.179 O87 1.259 2.930 0.015 4.204 O88 1.259 2.930 0.015 4.204 O89 1.259 2.930 0.015 4.204 O90 1.259 2.930 0.015 4.204 O91 1.259 2.933 0.014 4.206 O92 1.259 2.933 0.014 4.206 O93 1.259 2.933 0.014 4.206 O94 1.259 2.933 0.014 4.206 O95 1.272 2.898 0.018 4.188 O96 1.272 2.898 0.018 4.188 O97 1.272 2.898 0.018 4.188 O98 1.272 2.898 0.018 4.188 O99 1.243 2.953 0.013 4.208 O100 1.243 2.953 0.013 4.208 O101 1.241 2.958 0.013 4.211 O102 1.241 2.958 0.013 4.211 O103 1.229 2.996 0.011 4.236 O104 1.229 2.996 0.011 4.236 O105 1.235 2.978 0.012 4.225 O106 1.235 2.978 0.012 4.225 O107 1.231 2.986 0.010 4.227 O108 1.231 2.986 0.010 4.227 O109 1.231 2.986 0.010 4.227 O110 1.231 2.986 0.010 4.227 O111 1.239 2.965 0.013 4.217 O112 1.239 2.965 0.013 4.217 O113 1.239 2.965 0.013 4.217 O114 1.239 2.965 0.013 4.217 O115 1.242 2.950 0.014 4.206 O116 1.242 2.950 0.014 4.206 O117 1.242 2.950 0.014 4.206 O118 1.242 2.950 0.014 4.206 O119 1.237 2.970 0.011 4.218 O120 1.237 2.970 0.011 4.218 O121 1.237 2.970 0.011 4.218 O122 1.237 2.970 0.011 4.218 O123 1.231 2.991 0.010 4.232 O124 1.231 2.991 0.010 4.232 O125 1.231 2.991 0.010 4.232 O126 1.231 2.991 0.010 4.232 O127 1.235 2.978 0.012 4.225 O128 1.235 2.978 0.012 4.225 O129 1.235 2.978 0.012 4.225 O130 1.235 2.978 0.012 4.225 O131 1.236 2.982 0.012 4.230 O132 1.236 2.982 0.012 4.230 O133 1.236 2.982 0.012 4.230 O134 1.236 2.982 0.012 4.230 O135 1.235 2.983 0.011 4.228 O136 1.235 2.983 0.011 4.228 O137 1.235 2.983 0.011 4.228 O138 1.235 2.983 0.011 4.228 O139 1.239 2.963 0.012 4.214 O140 1.239 2.963 0.012 4.214 H37 0.158 0.006 0.000 0.164 H38 0.158 0.006 0.000 0.164 H39 0.153 0.006 0.000 0.159 H40 0.153 0.006 0.000 0.159 H41 0.142 0.006 0.000 0.149 H42 0.142 0.006 0.000 0.149 H43 0.149 0.006 0.000 0.156 H44 0.149 0.006 0.000 0.156 H45 0.141 0.006 0.000 0.148 H46 0.141 0.006 0.000 0.148 H47 0.142 0.006 0.000 0.148 H48 0.142 0.006 0.000 0.148 H49 0.155 0.006 0.000 0.161 H50 0.155 0.006 0.000 0.161 H51 0.159 0.006 0.000 0.165 H52 0.159 0.006 0.000 0.165 H53 0.143 0.006 0.000 0.149 H54 0.143 0.006 0.000 0.149 H55 0.143 0.006 0.000 0.149 H56 0.143 0.006 0.000 0.149 H57 0.145 0.006 0.000 0.152 H58 0.145 0.006 0.000 0.152 H59 0.145 0.006 0.000 0.152 H60 0.145 0.006 0.000 0.152 H61 0.141 0.006 0.000 0.147 H62 0.141 0.006 0.000 0.147 H63 0.141 0.006 0.000 0.147 H64 0.141 0.006 0.000 0.147 H65 0.152 0.006 0.000 0.158 H66 0.152 0.006 0.000 0.158 H67 0.152 0.006 0.000 0.158 H68 0.152 0.006 0.000 0.158 H69 0.147 0.006 0.000 0.153 H70 0.147 0.006 0.000 0.153 H71 0.147 0.006 0.000 0.153 H72 0.147 0.006 0.000 0.153 H73 0.131 0.005 0.000 0.137 H74 0.131 0.005 0.000 0.137 H75 0.131 0.005 0.000 0.137 H76 0.131 0.005 0.000 0.137 H77 0.158 0.006 0.000 0.165 H78 0.158 0.006 0.000 0.165 H79 0.158 0.006 0.000 0.165 H80 0.158 0.006 0.000 0.165 H81 0.157 0.006 0.000 0.164 H82 0.157 0.006 0.000 0.164 H83 0.157 0.006 0.000 0.164 H84 0.157 0.006 0.000 0.164 H85 0.137 0.006 0.000 0.143 H86 0.137 0.006 0.000 0.143 H87 0.137 0.006 0.000 0.143 H88 0.137 0.006 0.000 0.143 H89 0.149 0.006 0.000 0.155 H90 0.149 0.006 0.000 0.155 H91 0.149 0.006 0.000 0.155 H92 0.149 0.006 0.000 0.155 H93 0.146 0.006 0.000 0.153 H94 0.146 0.006 0.000 0.153 H95 0.146 0.006 0.000 0.153 H96 0.146 0.006 0.000 0.153 H97 0.145 0.006 0.000 0.152 H98 0.145 0.006 0.000 0.152 H99 0.145 0.006 0.000 0.152 H100 0.145 0.006 0.000 0.152 H101 0.148 0.006 0.000 0.154 H102 0.148 0.006 0.000 0.154 H103 0.148 0.006 0.000 0.154 H104 0.148 0.006 0.000 0.154 H105 0.148 0.006 0.000 0.155 H106 0.148 0.006 0.000 0.155 H107 0.148 0.006 0.000 0.155 H108 0.148 0.006 0.000 0.155 H109 0.146 0.006 0.000 0.152 H110 0.146 0.006 0.000 0.152 H111 0.146 0.006 0.000 0.152 H112 0.146 0.006 0.000 0.152 H113 0.138 0.006 0.000 0.145 H114 0.138 0.006 0.000 0.145 H115 0.138 0.006 0.000 0.145 H116 0.138 0.006 0.000 0.145 H117 0.150 0.006 0.000 0.156 H118 0.150 0.006 0.000 0.156 H121 0.147 0.006 0.000 0.153 H122 0.147 0.006 0.000 0.153 Analysis of the electronic structure: The system is a semiconductor with a direct gap of 2.431 eV. The valence band (#560) maximum is located near (0.00 0.00 0.00), at -0.300 eV with respect to the Fermi level. The conduction band (#561) minimum is located near (0.00 0.00 0.00), at 2.131 eV with respect to the Fermi level. The center of the gap is located at 0.915405 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Fri 02 June 2023 at 08:34:08 CST after 257906 s (71:38:26) Entire job completed on Fri 02 June 2023 at 08:34:08 CST after 257906 s (71:38:26) and running 1 tasks.