[Fri May 26 10:56:20 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 0.262 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 Mg PAW_PBE Mg 13Apr2007 H PAW_PBE H 15Jun2001 There are 1 symmetry-unique k-points The plane wave cutoff is 700.00 eV VASP energy: -1359.447684 eV for K16Mg16S16Cl16O108H88 cell Non-dispersive: -1341.163544 eV Van der Waals: -18.284140 eV Initial VASP energy: -1330.450000 eV for K16Mg16S16Cl16O108H88 cell Relaxation energy: -28.997684 eV gained after 739 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)4 ----------------- ----------------- VASP Energy -339.861921 -1359.447684 eV = -32791.682 -131166.730 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 19.879100 b 16.055600 c 24.000000 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 7660.101071 Ang^3 Density: 0.848 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: -132.000 MPa = -1.320 kbar XX YY ZZ YZ XZ XY Stress: 403.613 -128.414 120.241 -0.000 25.185 -0.000 MPa = 4.036 -1.284 1.202 -0.000 0.252 -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 0.7025 0.7306 0.0000 0.7148 K2 0.2132 0.5000 0.7025 0.2306 0.5000 0.7148 S1 0.4214 0.1711 0.6807 0.4141 0.1485 0.6382 S2 0.4214 0.8289 0.6807 0.4141 0.8515 0.6382 S3 0.9214 0.6711 0.6807 0.9141 0.6485 0.6382 S4 0.9214 0.3289 0.6807 0.9141 0.3515 0.6382 Cl1 0.3432 0.3887 0.7287 0.3642 0.3905 0.7353 Cl2 0.3432 0.6113 0.7287 0.3642 0.6095 0.7353 Cl3 0.8432 0.8887 0.7287 0.8642 0.8905 0.7353 Cl4 0.8432 0.1113 0.7287 0.8642 0.1095 0.7353 O1 0.5929 0.2404 0.7073 0.5946 0.2308 0.7015 O2 0.5929 0.7596 0.7073 0.5946 0.7692 0.7015 O3 0.0929 0.7404 0.7073 0.0946 0.7308 0.7015 O4 0.0929 0.2596 0.7073 0.0946 0.2692 0.7015 O5 0.5899 0.0901 0.6951 0.6047 0.0818 0.6825 O6 0.5899 0.9099 0.6951 0.6047 0.9182 0.6825 O7 0.0899 0.5901 0.6951 0.1047 0.5818 0.6825 O8 0.0899 0.4099 0.6951 0.1047 0.4182 0.6825 O9 0.4501 0.1836 0.7379 0.3577 0.1452 0.6774 O10 0.4501 0.8164 0.7379 0.3577 0.8548 0.6774 O11 0.9501 0.6836 0.7379 0.8577 0.6452 0.6774 O12 0.9501 0.3164 0.7379 0.8577 0.3548 0.6774 O13 0.3474 0.1677 0.6821 0.3860 0.1338 0.5799 O14 0.3474 0.8323 0.6821 0.3860 0.8662 0.5799 O15 0.8474 0.6677 0.6821 0.8860 0.6338 0.5799 O16 0.8474 0.3323 0.6821 0.8860 0.3662 0.5799 K7 0.7896 0.0000 0.4449 0.7905 0.0000 0.4540 K8 0.2896 0.5000 0.4449 0.2905 0.5000 0.4540 K9 0.1880 0.0000 0.5088 0.1726 0.0000 0.5181 K10 0.6880 0.5000 0.5088 0.6726 0.5000 0.5181 K11 0.3233 0.0000 0.6491 0.2834 0.0000 0.6704 K12 0.8233 0.5000 0.6491 0.7834 0.5000 0.6704 K15 0.3135 0.3075 0.6128 0.3234 0.3164 0.6289 K16 0.3135 0.6925 0.6128 0.3234 0.6836 0.6289 K17 0.8135 0.8075 0.6128 0.8234 0.8164 0.6289 K18 0.8135 0.1925 0.6128 0.8234 0.1836 0.6289 K19 0.6641 0.3075 0.3409 0.6870 0.3378 0.3503 K20 0.6641 0.6925 0.3409 0.6870 0.6622 0.3503 K21 0.1641 0.8075 0.3409 0.1870 0.8378 0.3503 K22 0.1641 0.1925 0.3409 0.1870 0.1622 0.3503 Mg1 0.9888 0.0000 0.4769 0.9869 0.0000 0.4683 Mg2 0.4888 0.5000 0.4769 0.4869 0.5000 0.4683 Mg3 0.5182 0.0000 0.6758 0.5375 0.0000 0.6523 Mg4 0.0182 0.5000 0.6758 0.0375 0.5000 0.6523 Mg5 0.7388 0.2500 0.4769 0.7357 0.2495 0.4844 Mg6 0.7388 0.7500 0.4769 0.7357 0.7505 0.4844 Mg7 0.2388 0.7500 0.4769 0.2357 0.7495 0.4844 Mg8 0.2388 0.2500 0.4769 0.2357 0.2505 0.4844 Mg9 0.4723 0.2502 0.3760 0.5007 0.2030 0.4557 Mg10 0.4723 0.7498 0.3760 0.5007 0.7970 0.4557 Mg11 0.9723 0.7502 0.3760 0.0007 0.7030 0.4557 Mg12 0.9723 0.2498 0.3760 0.0007 0.2970 0.4557 Mg13 0.5054 0.2502 0.5777 0.5376 0.2886 0.6419 Mg14 0.5054 0.7498 0.5777 0.5376 0.7114 0.6419 Mg15 0.0054 0.7502 0.5777 0.0376 0.7886 0.6419 Mg16 0.0054 0.2498 0.5777 0.0376 0.2114 0.6419 S5 0.3937 0.3289 0.4840 0.3890 0.3330 0.4837 S6 0.3937 0.6711 0.4840 0.3890 0.6670 0.4837 S7 0.8937 0.8289 0.4840 0.8890 0.8330 0.4837 S8 0.8937 0.1711 0.4840 0.8890 0.1670 0.4837 S9 0.5839 0.3289 0.4697 0.5866 0.3308 0.4626 S10 0.5839 0.6711 0.4697 0.5866 0.6692 0.4626 S11 0.0839 0.8289 0.4697 0.0866 0.8308 0.4626 S12 0.0839 0.1711 0.4697 0.0866 0.1692 0.4626 S13 0.6151 0.1711 0.6709 0.6244 0.1669 0.6641 S14 0.6151 0.8289 0.6709 0.6244 0.8331 0.6641 S15 0.1151 0.6711 0.6709 0.1244 0.6669 0.6641 S16 0.1151 0.3289 0.6709 0.1244 0.3331 0.6641 Cl5 0.2672 0.0000 0.3866 0.2597 0.0000 0.3153 Cl6 0.7672 0.5000 0.3866 0.7597 0.5000 0.3153 Cl7 0.7104 0.0000 0.5671 0.7321 0.0000 0.5714 Cl8 0.2104 0.5000 0.5671 0.2321 0.5000 0.5714 Cl9 0.3532 0.0000 0.5206 0.3182 0.0000 0.4763 Cl10 0.8532 0.5000 0.5206 0.8182 0.5000 0.4763 Cl11 0.6244 0.0000 0.4331 0.6425 0.0000 0.4007 Cl12 0.1244 0.5000 0.4331 0.1425 0.5000 0.4007 Cl17 0.6932 0.3887 0.6228 0.6374 0.3849 0.6165 Cl18 0.6932 0.6113 0.6228 0.6374 0.6151 0.6165 Cl19 0.1932 0.8887 0.6228 0.1374 0.8849 0.6165 Cl20 0.1932 0.1113 0.6228 0.1374 0.1151 0.6165 O23 0.4436 0.2404 0.6442 0.4473 0.2321 0.6391 O24 0.4436 0.7596 0.6442 0.4473 0.7679 0.6391 O25 0.9436 0.7404 0.6442 0.9473 0.7321 0.6391 O26 0.9436 0.2596 0.6442 0.9473 0.2679 0.6391 O31 0.4132 0.2597 0.4468 0.4115 0.2610 0.4452 O32 0.4132 0.7403 0.4468 0.4115 0.7390 0.4452 O33 0.9132 0.7597 0.4468 0.9115 0.7610 0.4452 O34 0.9132 0.2403 0.4468 0.9115 0.2390 0.4452 O35 0.5644 0.2597 0.5069 0.5573 0.2788 0.5075 O36 0.5644 0.7403 0.5069 0.5573 0.7212 0.5075 O37 0.0644 0.7597 0.5069 0.0573 0.7788 0.5075 O38 0.0644 0.2403 0.5069 0.0573 0.2212 0.5075 O39 0.4245 0.3175 0.5399 0.4140 0.3198 0.5394 O40 0.4245 0.6825 0.5399 0.4140 0.6802 0.5394 O41 0.9245 0.8175 0.5399 0.9140 0.8198 0.5394 O42 0.9245 0.1825 0.5399 0.9140 0.1802 0.5394 O43 0.5531 0.3175 0.4138 0.5631 0.2914 0.4090 O44 0.5531 0.6825 0.4138 0.5631 0.7086 0.4090 O45 0.0531 0.8175 0.4138 0.0631 0.7914 0.4090 O46 0.0531 0.1825 0.4138 0.0631 0.2086 0.4090 O47 0.4154 0.4105 0.4592 0.4121 0.4121 0.4579 O48 0.4154 0.5895 0.4592 0.4121 0.5879 0.4579 O49 0.9154 0.9105 0.4592 0.9121 0.9121 0.4579 O50 0.9154 0.0895 0.4592 0.9121 0.0879 0.4579 O51 0.5622 0.4105 0.4945 0.5657 0.4184 0.4664 O52 0.5622 0.5895 0.4945 0.5657 0.5816 0.4664 O53 0.0622 0.9105 0.4945 0.0657 0.9184 0.4664 O54 0.0622 0.0895 0.4945 0.0657 0.0816 0.4664 O55 0.4466 0.0901 0.6565 0.4653 0.0844 0.6493 O56 0.4466 0.9099 0.6565 0.4653 0.9156 0.6493 O57 0.9466 0.5901 0.6565 0.9653 0.5844 0.6493 O58 0.9466 0.4099 0.6565 0.9653 0.4156 0.6493 O67 0.5863 0.1836 0.6137 0.5914 0.1860 0.6071 O68 0.5863 0.8164 0.6137 0.5914 0.8140 0.6071 O69 0.0863 0.6836 0.6137 0.0914 0.6860 0.6071 O70 0.0863 0.3164 0.6137 0.0914 0.3140 0.6071 O71 0.3190 0.3333 0.4888 0.3135 0.3344 0.4809 O72 0.3190 0.6667 0.4888 0.3135 0.6656 0.4809 O73 0.8190 0.8333 0.4888 0.8135 0.8344 0.4809 O74 0.8190 0.1667 0.4888 0.8135 0.1656 0.4809 O75 0.6586 0.3333 0.4649 0.6617 0.3314 0.4644 O76 0.6586 0.6667 0.4649 0.6617 0.6686 0.4644 O77 0.1586 0.8333 0.4649 0.1617 0.8314 0.4644 O78 0.1586 0.1667 0.4649 0.1617 0.1686 0.4644 O79 0.6890 0.1677 0.6695 0.6975 0.1712 0.6596 O80 0.6890 0.8323 0.6695 0.6975 0.8288 0.6596 O81 0.1890 0.6677 0.6695 0.1975 0.6712 0.6596 O82 0.1890 0.3323 0.6695 0.1975 0.3288 0.6596 O83 0.4257 0.0000 0.3596 0.4124 0.0000 0.3797 O84 0.9257 0.5000 0.3596 0.9124 0.5000 0.3797 O85 0.5520 0.0000 0.5941 0.5737 0.0000 0.5730 O86 0.0520 0.5000 0.5941 0.0737 0.5000 0.5730 O87 0.9650 0.0000 0.5588 0.9860 0.0000 0.5532 O88 0.4650 0.5000 0.5588 0.4860 0.5000 0.5532 O89 0.0126 0.0000 0.3949 -0.0037 0.0000 0.3795 O90 0.5126 0.5000 0.3949 0.4963 0.5000 0.3795 O91 0.2838 0.1712 0.5347 0.2631 0.1895 0.5550 O92 0.2838 0.8288 0.5347 0.2631 0.8105 0.5550 O93 0.7838 0.6712 0.5347 0.7631 0.6895 0.5550 O94 0.7838 0.3288 0.5347 0.7631 0.3105 0.5550 O95 0.6938 0.1712 0.4190 0.7120 0.1819 0.4010 O96 0.6938 0.8288 0.4190 0.7120 0.8181 0.4010 O97 0.1938 0.6712 0.4190 0.2120 0.6819 0.4010 O98 0.1938 0.3288 0.4190 0.2120 0.3181 0.4010 O99 0.4352 0.3638 0.3490 0.4281 0.3415 0.3359 O100 0.4352 0.6362 0.3490 0.4281 0.6585 0.3359 O101 0.9352 0.8638 0.3490 0.9281 0.8415 0.3359 O102 0.9352 0.1362 0.3490 0.9281 0.1585 0.3359 O103 0.5424 0.3638 0.6047 0.4962 0.3866 0.6804 O104 0.5424 0.6362 0.6047 0.4962 0.6134 0.6804 O105 0.0424 0.8638 0.6047 -0.0038 0.8866 0.6804 O106 0.0424 0.1362 0.6047 -0.0038 0.1134 0.6804 O107 0.4707 0.1378 0.5448 0.4927 0.1242 0.5200 O108 0.4707 0.8622 0.5448 0.4927 0.8758 0.5200 O109 0.9707 0.6378 0.5448 0.9927 0.6242 0.5200 O110 0.9707 0.3622 0.5448 0.9927 0.3758 0.5200 O111 0.5070 0.1378 0.4089 0.5091 0.1156 0.3957 O112 0.5070 0.8622 0.4089 0.5091 0.8844 0.3957 O113 0.0070 0.6378 0.4089 0.0091 0.6156 0.3957 O114 0.0070 0.3622 0.4089 0.0091 0.3844 0.3957 O115 0.2824 0.1865 0.4127 0.2944 0.1754 0.4305 O116 0.2824 0.8135 0.4127 0.2944 0.8246 0.4305 O117 0.7824 0.6865 0.4127 0.7944 0.6754 0.4305 O118 0.7824 0.3135 0.4127 0.7944 0.3246 0.4305 O119 0.6952 0.1865 0.5410 0.6751 0.1655 0.5222 O120 0.6952 0.8135 0.5410 0.6751 0.8345 0.5222 O121 0.1952 0.6865 0.5410 0.1751 0.6655 0.5222 O122 0.1952 0.3135 0.5410 0.1751 0.3345 0.5222 O123 0.8518 0.0000 0.6124 0.8783 0.0000 0.6179 O124 0.3518 0.5000 0.6124 0.3783 0.5000 0.6179 O125 0.1259 0.0000 0.3413 0.1099 0.0000 0.3106 O126 0.6259 0.5000 0.3413 0.6099 0.5000 0.3106 H7 0.3773 0.0000 0.3678 0.3803 0.0000 0.3486 H8 0.8773 0.5000 0.3678 0.8803 0.5000 0.3486 H9 0.6003 0.0000 0.5859 0.6223 0.0000 0.5654 H10 0.1003 0.5000 0.5859 0.1223 0.5000 0.5654 H11 0.4491 0.0000 0.3954 0.3823 0.0000 0.4136 H12 0.9491 0.5000 0.3954 0.8823 0.5000 0.4136 H13 0.5285 0.0000 0.5583 0.5484 0.0000 0.5382 H14 0.0285 0.5000 0.5583 0.0484 0.5000 0.5382 H15 0.9192 0.0000 0.5756 0.9458 0.0000 0.5785 H16 0.4192 0.5000 0.5756 0.4458 0.5000 0.5785 H17 0.0584 0.0000 0.3781 0.0381 0.0000 0.3574 H18 0.5584 0.5000 0.3781 0.5381 0.5000 0.3574 H19 0.9957 0.0000 0.5908 0.0256 0.0000 0.5770 H20 0.4957 0.5000 0.5908 0.5256 0.5000 0.5770 H21 0.9820 0.0000 0.3629 0.9579 0.0000 0.3544 H22 0.4820 0.5000 0.3629 0.4579 0.5000 0.3544 H23 0.2535 0.1529 0.5656 0.2268 0.1698 0.5803 H24 0.2535 0.8471 0.5656 0.2268 0.8302 0.5803 H25 0.7535 0.6529 0.5656 0.7268 0.6698 0.5803 H26 0.7535 0.3471 0.5656 0.7268 0.3302 0.5803 H27 0.7241 0.1529 0.3881 0.7569 0.1643 0.3899 H28 0.7241 0.8471 0.3881 0.7569 0.8357 0.3899 H29 0.2241 0.6529 0.3881 0.2569 0.6643 0.3899 H30 0.2241 0.3471 0.3881 0.2569 0.3357 0.3899 H31 0.3101 0.1209 0.5251 0.3077 0.1637 0.5653 H32 0.3101 0.8791 0.5251 0.3077 0.8363 0.5653 H33 0.8101 0.6209 0.5251 0.8077 0.6637 0.5653 H34 0.8101 0.3791 0.5251 0.8077 0.3363 0.5653 H35 0.6675 0.1209 0.4286 0.6847 0.1302 0.4018 H36 0.6675 0.8791 0.4286 0.6847 0.8698 0.4018 H37 0.1675 0.6209 0.4286 0.1847 0.6302 0.4018 H38 0.1675 0.3791 0.4286 0.1847 0.3698 0.4018 H39 0.3896 0.3617 0.3320 0.4153 0.3114 0.3697 H40 0.3896 0.6383 0.3320 0.4153 0.6886 0.3697 H41 0.8896 0.8617 0.3320 0.9153 0.8114 0.3697 H42 0.8896 0.1383 0.3320 0.9153 0.1886 0.3697 H43 0.5880 0.3617 0.6217 0.4505 0.3854 0.7010 H44 0.5880 0.6383 0.6217 0.4505 0.6146 0.7010 H45 0.0880 0.8617 0.6217 -0.0495 0.8854 0.7010 H46 0.0880 0.1383 0.6217 -0.0495 0.1146 0.7010 H47 0.4278 0.3912 0.3853 0.4734 0.3596 0.3457 H48 0.4278 0.6088 0.3853 0.4734 0.6404 0.3457 H49 0.9278 0.8912 0.3853 0.9734 0.8596 0.3457 H50 0.9278 0.1088 0.3853 0.9734 0.1404 0.3457 H51 0.5499 0.3912 0.5684 0.5267 0.4194 0.7031 H52 0.5499 0.6088 0.5684 0.5267 0.5806 0.7031 H53 0.0499 0.8912 0.5684 0.0267 0.9194 0.7031 H54 0.0499 0.1088 0.5684 0.0267 0.0806 0.7031 H55 0.4365 0.1362 0.5152 0.4473 0.1242 0.5406 H56 0.4365 0.8638 0.5152 0.4473 0.8758 0.5406 H57 0.9365 0.6362 0.5152 0.9473 0.6242 0.5406 H58 0.9365 0.3638 0.5152 0.9473 0.3758 0.5406 H59 0.5411 0.1362 0.4385 0.5507 0.0818 0.3949 H60 0.5411 0.8638 0.4385 0.5507 0.9182 0.3949 H61 0.0411 0.6362 0.4385 0.0507 0.5818 0.3949 H62 0.0411 0.3638 0.4385 0.0507 0.4182 0.3949 H63 0.4530 0.1057 0.5763 0.5255 0.1366 0.5497 H64 0.4530 0.8943 0.5763 0.5255 0.8634 0.5497 H65 0.9530 0.6057 0.5763 0.0255 0.6366 0.5497 H66 0.9530 0.3943 0.5763 0.0255 0.3634 0.5497 H67 0.5246 0.1057 0.3774 0.4714 0.0761 0.3874 H68 0.5246 0.8943 0.3774 0.4714 0.9239 0.3874 H69 0.0246 0.6057 0.3774 -0.0286 0.5761 0.3874 H70 0.0246 0.3943 0.3774 -0.0286 0.4239 0.3874 H71 0.2776 0.1253 0.4093 0.2994 0.1165 0.4437 H72 0.2776 0.8747 0.4093 0.2994 0.8835 0.4437 H73 0.7776 0.6253 0.4093 0.7994 0.6165 0.4437 H74 0.7776 0.3747 0.4093 0.7994 0.3835 0.4437 H75 0.7000 0.1253 0.5444 0.6970 0.1146 0.5368 H76 0.7000 0.8747 0.5444 0.6970 0.8854 0.5368 H77 0.2000 0.6253 0.5444 0.1970 0.6146 0.5368 H78 0.2000 0.3747 0.5444 0.1970 0.3854 0.5368 H79 0.3241 0.1991 0.3925 0.3405 0.1991 0.4314 H80 0.3241 0.8009 0.3925 0.3405 0.8009 0.4314 H81 0.8241 0.6991 0.3925 0.8405 0.6991 0.4314 H82 0.8241 0.3009 0.3925 0.8405 0.3009 0.4314 H83 0.6535 0.1991 0.5612 0.6427 0.1812 0.5529 H84 0.6535 0.8009 0.5612 0.6427 0.8188 0.5529 H85 0.1535 0.6991 0.5612 0.1427 0.6812 0.5529 H86 0.1535 0.3009 0.5612 0.1427 0.3188 0.5529 H87 0.8038 0.0000 0.6003 0.8311 0.0000 0.6057 H88 0.3038 0.5000 0.6003 0.3311 0.5000 0.6057 H89 0.1739 0.0000 0.3534 0.1610 0.0000 0.3098 H90 0.6739 0.5000 0.3534 0.6610 0.5000 0.3098 H91 0.8542 0.0000 0.6532 0.8789 0.0000 0.6591 H92 0.3542 0.5000 0.6532 0.3789 0.5000 0.6591 H93 0.1234 0.0000 0.3005 0.0961 0.0000 0.2718 H94 0.6234 0.5000 0.3005 0.5961 0.5000 0.2718 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 -0.0001 0.0000 0.0002 -0.0012 0.0000 0.0059 K2 -0.0001 0.0000 0.0002 -0.0012 0.0000 0.0059 S1 0.0020 -0.0008 0.0004 0.0400 -0.0132 0.0090 S2 0.0020 0.0008 0.0004 0.0400 0.0132 0.0090 S3 0.0020 -0.0008 0.0004 0.0400 -0.0132 0.0090 S4 0.0020 0.0008 0.0004 0.0400 0.0132 0.0090 Cl1 -0.0001 -0.0001 -0.0002 -0.0016 -0.0023 -0.0044 Cl2 -0.0001 0.0001 -0.0002 -0.0016 0.0023 -0.0044 Cl3 -0.0001 -0.0001 -0.0002 -0.0016 -0.0023 -0.0044 Cl4 -0.0001 0.0001 -0.0002 -0.0016 0.0023 -0.0044 O1 -0.0006 -0.0001 0.0007 -0.0119 -0.0012 0.0160 O2 -0.0006 0.0001 0.0007 -0.0119 0.0012 0.0160 O3 -0.0006 -0.0001 0.0007 -0.0119 -0.0012 0.0160 O4 -0.0006 0.0001 0.0007 -0.0119 0.0012 0.0160 O5 0.0014 0.0019 0.0005 0.0286 0.0307 0.0121 O6 0.0014 -0.0019 0.0005 0.0286 -0.0307 0.0121 O7 0.0014 0.0019 0.0005 0.0286 0.0307 0.0121 O8 0.0014 -0.0019 0.0005 0.0286 -0.0307 0.0121 O9 -0.0018 0.0017 -0.0003 -0.0348 0.0274 -0.0079 maximum gradient = 0.0450 O10 -0.0018 -0.0017 -0.0003 -0.0348 -0.0274 -0.0079 O11 -0.0018 0.0017 -0.0003 -0.0348 0.0274 -0.0079 O12 -0.0018 -0.0017 -0.0003 -0.0348 -0.0274 -0.0079 O13 -0.0010 0.0005 -0.0006 -0.0196 0.0078 -0.0156 O14 -0.0010 -0.0005 -0.0006 -0.0196 -0.0078 -0.0156 O15 -0.0010 0.0005 -0.0006 -0.0196 0.0078 -0.0156 O16 -0.0010 -0.0005 -0.0006 -0.0196 -0.0078 -0.0156 K7 -0.0002 0.0000 -0.0000 -0.0035 0.0000 -0.0003 K8 -0.0002 0.0000 -0.0000 -0.0035 0.0000 -0.0003 K9 -0.0000 0.0000 -0.0007 -0.0008 0.0000 -0.0176 K10 -0.0000 0.0000 -0.0007 -0.0008 0.0000 -0.0176 K11 0.0002 0.0000 -0.0005 0.0043 0.0000 -0.0120 K12 0.0002 0.0000 -0.0005 0.0043 0.0000 -0.0120 K15 -0.0007 -0.0000 -0.0001 -0.0136 -0.0004 -0.0015 K16 -0.0007 0.0000 -0.0001 -0.0136 0.0004 -0.0015 K17 -0.0007 -0.0000 -0.0001 -0.0136 -0.0004 -0.0015 K18 -0.0007 0.0000 -0.0001 -0.0136 0.0004 -0.0015 K19 -0.0002 -0.0000 -0.0000 -0.0033 -0.0007 -0.0006 K20 -0.0002 0.0000 -0.0000 -0.0033 0.0007 -0.0006 K21 -0.0002 -0.0000 -0.0000 -0.0033 -0.0007 -0.0006 K22 -0.0002 0.0000 -0.0000 -0.0033 0.0007 -0.0006 Mg1 0.0007 0.0000 -0.0002 0.0144 0.0000 -0.0057 Mg2 0.0007 0.0000 -0.0002 0.0144 0.0000 -0.0057 Mg3 -0.0018 0.0000 -0.0003 -0.0366 0.0000 -0.0063 Mg4 -0.0018 0.0000 -0.0003 -0.0366 0.0000 -0.0063 Mg5 -0.0001 0.0009 0.0001 -0.0030 0.0146 0.0020 Mg6 -0.0001 -0.0009 0.0001 -0.0030 -0.0146 0.0020 Mg7 -0.0001 0.0009 0.0001 -0.0030 0.0146 0.0020 Mg8 -0.0001 -0.0009 0.0001 -0.0030 -0.0146 0.0020 Mg9 0.0005 -0.0002 0.0005 0.0096 -0.0027 0.0118 Mg10 0.0005 0.0002 0.0005 0.0096 0.0027 0.0118 Mg11 0.0005 -0.0002 0.0005 0.0096 -0.0027 0.0118 Mg12 0.0005 0.0002 0.0005 0.0096 0.0027 0.0118 Mg13 0.0001 -0.0002 0.0000 0.0012 -0.0038 0.0001 Mg14 0.0001 0.0002 0.0000 0.0012 0.0038 0.0001 Mg15 0.0001 -0.0002 0.0000 0.0012 -0.0038 0.0001 Mg16 0.0001 0.0002 0.0000 0.0012 0.0038 0.0001 S5 0.0001 -0.0000 -0.0004 0.0028 -0.0008 -0.0097 S6 0.0001 0.0000 -0.0004 0.0028 0.0008 -0.0097 S7 0.0001 -0.0000 -0.0004 0.0028 -0.0008 -0.0097 S8 0.0001 0.0000 -0.0004 0.0028 0.0008 -0.0097 S9 -0.0004 0.0005 -0.0005 -0.0081 0.0088 -0.0111 S10 -0.0004 -0.0005 -0.0005 -0.0081 -0.0088 -0.0111 S11 -0.0004 0.0005 -0.0005 -0.0081 0.0088 -0.0111 S12 -0.0004 -0.0005 -0.0005 -0.0081 -0.0088 -0.0111 S13 -0.0006 -0.0008 -0.0006 -0.0119 -0.0132 -0.0148 S14 -0.0006 0.0008 -0.0006 -0.0119 0.0132 -0.0148 S15 -0.0006 -0.0008 -0.0006 -0.0119 -0.0132 -0.0148 S16 -0.0006 0.0008 -0.0006 -0.0119 0.0132 -0.0148 Cl5 -0.0001 0.0000 -0.0001 -0.0014 0.0000 -0.0021 Cl6 -0.0001 0.0000 -0.0001 -0.0014 0.0000 -0.0021 Cl7 0.0003 0.0000 -0.0000 0.0053 0.0000 -0.0001 Cl8 0.0003 0.0000 -0.0000 0.0053 0.0000 -0.0001 Cl9 0.0002 0.0000 -0.0004 0.0049 0.0000 -0.0095 Cl10 0.0002 0.0000 -0.0004 0.0049 0.0000 -0.0095 Cl11 -0.0005 0.0000 -0.0000 -0.0093 0.0000 -0.0008 Cl12 -0.0005 0.0000 -0.0000 -0.0093 0.0000 -0.0008 Cl17 -0.0001 -0.0004 -0.0004 -0.0017 -0.0060 -0.0092 Cl18 -0.0001 0.0004 -0.0004 -0.0017 0.0060 -0.0092 Cl19 -0.0001 -0.0004 -0.0004 -0.0017 -0.0060 -0.0092 Cl20 -0.0001 0.0004 -0.0004 -0.0017 0.0060 -0.0092 O23 -0.0011 0.0016 -0.0004 -0.0210 0.0262 -0.0092 O24 -0.0011 -0.0016 -0.0004 -0.0210 -0.0262 -0.0092 O25 -0.0011 0.0016 -0.0004 -0.0210 0.0262 -0.0092 O26 -0.0011 -0.0016 -0.0004 -0.0210 -0.0262 -0.0092 O31 0.0007 0.0007 -0.0004 0.0134 0.0109 -0.0098 O32 0.0007 -0.0007 -0.0004 0.0134 -0.0109 -0.0098 O33 0.0007 0.0007 -0.0004 0.0134 0.0109 -0.0098 O34 0.0007 -0.0007 -0.0004 0.0134 -0.0109 -0.0098 O35 0.0000 0.0002 -0.0009 0.0002 0.0038 -0.0222 O36 0.0000 -0.0002 -0.0009 0.0002 -0.0038 -0.0222 O37 0.0000 0.0002 -0.0009 0.0002 0.0038 -0.0222 O38 0.0000 -0.0002 -0.0009 0.0002 -0.0038 -0.0222 O39 -0.0011 0.0003 0.0006 -0.0227 0.0041 0.0140 O40 -0.0011 -0.0003 0.0006 -0.0227 -0.0041 0.0140 O41 -0.0011 0.0003 0.0006 -0.0227 0.0041 0.0140 O42 -0.0011 -0.0003 0.0006 -0.0227 -0.0041 0.0140 O43 0.0005 -0.0002 0.0016 0.0101 -0.0035 0.0394 O44 0.0005 0.0002 0.0016 0.0101 0.0035 0.0394 O45 0.0005 -0.0002 0.0016 0.0101 -0.0035 0.0394 O46 0.0005 0.0002 0.0016 0.0101 0.0035 0.0394 O47 0.0002 -0.0004 0.0005 0.0049 -0.0068 0.0117 O48 0.0002 0.0004 0.0005 0.0049 0.0068 0.0117 O49 0.0002 -0.0004 0.0005 0.0049 -0.0068 0.0117 O50 0.0002 0.0004 0.0005 0.0049 0.0068 0.0117 O51 -0.0003 -0.0007 -0.0004 -0.0062 -0.0114 -0.0107 O52 -0.0003 0.0007 -0.0004 -0.0062 0.0114 -0.0107 O53 -0.0003 -0.0007 -0.0004 -0.0062 -0.0114 -0.0107 O54 -0.0003 0.0007 -0.0004 -0.0062 0.0114 -0.0107 O55 0.0008 -0.0020 0.0008 0.0155 -0.0327 0.0204 O56 0.0008 0.0020 0.0008 0.0155 0.0327 0.0204 O57 0.0008 -0.0020 0.0008 0.0155 -0.0327 0.0204 O58 0.0008 0.0020 0.0008 0.0155 0.0327 0.0204 O67 0.0001 -0.0007 -0.0006 0.0012 -0.0107 -0.0143 O68 0.0001 0.0007 -0.0006 0.0012 0.0107 -0.0143 O69 0.0001 -0.0007 -0.0006 0.0012 -0.0107 -0.0143 O70 0.0001 0.0007 -0.0006 0.0012 0.0107 -0.0143 O71 -0.0000 -0.0003 -0.0006 -0.0005 -0.0052 -0.0146 O72 -0.0000 0.0003 -0.0006 -0.0005 0.0052 -0.0146 O73 -0.0000 -0.0003 -0.0006 -0.0005 -0.0052 -0.0146 O74 -0.0000 0.0003 -0.0006 -0.0005 0.0052 -0.0146 O75 0.0002 -0.0005 0.0003 0.0042 -0.0085 0.0061 O76 0.0002 0.0005 0.0003 0.0042 0.0085 0.0061 O77 0.0002 -0.0005 0.0003 0.0042 -0.0085 0.0061 O78 0.0002 0.0005 0.0003 0.0042 0.0085 0.0061 O79 -0.0007 -0.0008 0.0005 -0.0140 -0.0136 0.0111 O80 -0.0007 0.0008 0.0005 -0.0140 0.0136 0.0111 O81 -0.0007 -0.0008 0.0005 -0.0140 -0.0136 0.0111 O82 -0.0007 0.0008 0.0005 -0.0140 0.0136 0.0111 O83 -0.0003 0.0000 -0.0008 -0.0054 0.0000 -0.0201 O84 -0.0003 0.0000 -0.0008 -0.0054 0.0000 -0.0201 O85 0.0005 0.0000 0.0008 0.0095 0.0000 0.0203 O86 0.0005 0.0000 0.0008 0.0095 0.0000 0.0203 O87 -0.0002 0.0000 -0.0001 -0.0043 0.0000 -0.0016 O88 -0.0002 0.0000 -0.0001 -0.0043 0.0000 -0.0016 O89 -0.0003 0.0000 0.0002 -0.0054 0.0000 0.0039 O90 -0.0003 0.0000 0.0002 -0.0054 0.0000 0.0039 O91 0.0004 0.0001 -0.0003 0.0073 0.0022 -0.0076 O92 0.0004 -0.0001 -0.0003 0.0073 -0.0022 -0.0076 O93 0.0004 0.0001 -0.0003 0.0073 0.0022 -0.0076 O94 0.0004 -0.0001 -0.0003 0.0073 -0.0022 -0.0076 O95 -0.0004 -0.0001 -0.0006 -0.0081 -0.0019 -0.0152 O96 -0.0004 0.0001 -0.0006 -0.0081 0.0019 -0.0152 O97 -0.0004 -0.0001 -0.0006 -0.0081 -0.0019 -0.0152 O98 -0.0004 0.0001 -0.0006 -0.0081 0.0019 -0.0152 O99 0.0008 -0.0001 -0.0001 0.0157 -0.0018 -0.0012 O100 0.0008 0.0001 -0.0001 0.0157 0.0018 -0.0012 O101 0.0008 -0.0001 -0.0001 0.0157 -0.0018 -0.0012 O102 0.0008 0.0001 -0.0001 0.0157 0.0018 -0.0012 O103 0.0001 -0.0001 -0.0001 0.0024 -0.0009 -0.0012 O104 0.0001 0.0001 -0.0001 0.0024 0.0009 -0.0012 O105 0.0001 -0.0001 -0.0001 0.0024 -0.0009 -0.0012 O106 0.0001 0.0001 -0.0001 0.0024 0.0009 -0.0012 O107 0.0006 0.0001 0.0003 0.0125 0.0010 0.0070 O108 0.0006 -0.0001 0.0003 0.0125 -0.0010 0.0070 O109 0.0006 0.0001 0.0003 0.0125 0.0010 0.0070 O110 0.0006 -0.0001 0.0003 0.0125 -0.0010 0.0070 O111 -0.0002 0.0001 0.0002 -0.0037 0.0014 0.0048 O112 -0.0002 -0.0001 0.0002 -0.0037 -0.0014 0.0048 O113 -0.0002 0.0001 0.0002 -0.0037 0.0014 0.0048 O114 -0.0002 -0.0001 0.0002 -0.0037 -0.0014 0.0048 O115 -0.0002 0.0002 0.0001 -0.0037 0.0029 0.0017 O116 -0.0002 -0.0002 0.0001 -0.0037 -0.0029 0.0017 O117 -0.0002 0.0002 0.0001 -0.0037 0.0029 0.0017 O118 -0.0002 -0.0002 0.0001 -0.0037 -0.0029 0.0017 O119 0.0002 0.0011 0.0005 0.0037 0.0174 0.0116 O120 0.0002 -0.0011 0.0005 0.0037 -0.0174 0.0116 O121 0.0002 0.0011 0.0005 0.0037 0.0174 0.0116 O122 0.0002 -0.0011 0.0005 0.0037 -0.0174 0.0116 O123 0.0004 0.0000 -0.0002 0.0081 0.0000 -0.0053 O124 0.0004 0.0000 -0.0002 0.0081 0.0000 -0.0053 O125 -0.0006 0.0000 -0.0006 -0.0110 0.0000 -0.0143 O126 -0.0006 0.0000 -0.0006 -0.0110 0.0000 -0.0143 H7 -0.0001 0.0000 -0.0007 -0.0027 0.0000 -0.0166 H8 -0.0001 0.0000 -0.0007 -0.0027 0.0000 -0.0166 H9 0.0006 0.0000 0.0011 0.0110 0.0000 0.0257 H10 0.0006 0.0000 0.0011 0.0110 0.0000 0.0257 H11 0.0008 0.0000 -0.0005 0.0166 0.0000 -0.0113 H12 0.0008 0.0000 -0.0005 0.0166 0.0000 -0.0113 H13 0.0001 0.0000 0.0005 0.0011 0.0000 0.0121 H14 0.0001 0.0000 0.0005 0.0011 0.0000 0.0121 H15 0.0003 0.0000 -0.0000 0.0051 0.0000 -0.0009 H16 0.0003 0.0000 -0.0000 0.0051 0.0000 -0.0009 H17 -0.0005 0.0000 0.0000 -0.0101 0.0000 0.0005 H18 -0.0005 0.0000 0.0000 -0.0101 0.0000 0.0005 H19 -0.0001 0.0000 -0.0001 -0.0028 0.0000 -0.0022 H20 -0.0001 0.0000 -0.0001 -0.0028 0.0000 -0.0022 H21 0.0006 0.0000 0.0003 0.0126 0.0000 0.0063 H22 0.0006 0.0000 0.0003 0.0126 0.0000 0.0063 H23 0.0003 -0.0005 -0.0002 0.0050 -0.0084 -0.0058 H24 0.0003 0.0005 -0.0002 0.0050 0.0084 -0.0058 H25 0.0003 -0.0005 -0.0002 0.0050 -0.0084 -0.0058 H26 0.0003 0.0005 -0.0002 0.0050 0.0084 -0.0058 H27 0.0001 -0.0001 -0.0001 0.0023 -0.0024 -0.0022 H28 0.0001 0.0001 -0.0001 0.0023 0.0024 -0.0022 H29 0.0001 -0.0001 -0.0001 0.0023 -0.0024 -0.0022 H30 0.0001 0.0001 -0.0001 0.0023 0.0024 -0.0022 H31 0.0001 -0.0006 -0.0002 0.0019 -0.0091 -0.0057 H32 0.0001 0.0006 -0.0002 0.0019 0.0091 -0.0057 H33 0.0001 -0.0006 -0.0002 0.0019 -0.0091 -0.0057 H34 0.0001 0.0006 -0.0002 0.0019 0.0091 -0.0057 H35 0.0001 0.0005 0.0002 0.0029 0.0078 0.0044 H36 0.0001 -0.0005 0.0002 0.0029 -0.0078 0.0044 H37 0.0001 0.0005 0.0002 0.0029 0.0078 0.0044 H38 0.0001 -0.0005 0.0002 0.0029 -0.0078 0.0044 H39 0.0001 -0.0009 0.0002 0.0017 -0.0150 0.0056 H40 0.0001 0.0009 0.0002 0.0017 0.0150 0.0056 H41 0.0001 -0.0009 0.0002 0.0017 -0.0150 0.0056 H42 0.0001 0.0009 0.0002 0.0017 0.0150 0.0056 H43 0.0001 0.0002 -0.0006 0.0016 0.0033 -0.0136 H44 0.0001 -0.0002 -0.0006 0.0016 -0.0033 -0.0136 H45 0.0001 0.0002 -0.0006 0.0016 0.0033 -0.0136 H46 0.0001 -0.0002 -0.0006 0.0016 -0.0033 -0.0136 H47 -0.0004 -0.0001 0.0002 -0.0070 -0.0010 0.0056 H48 -0.0004 0.0001 0.0002 -0.0070 0.0010 0.0056 H49 -0.0004 -0.0001 0.0002 -0.0070 -0.0010 0.0056 H50 -0.0004 0.0001 0.0002 -0.0070 0.0010 0.0056 H51 0.0001 -0.0004 -0.0003 0.0024 -0.0061 -0.0083 H52 0.0001 0.0004 -0.0003 0.0024 0.0061 -0.0083 H53 0.0001 -0.0004 -0.0003 0.0024 -0.0061 -0.0083 H54 0.0001 0.0004 -0.0003 0.0024 0.0061 -0.0083 H55 0.0004 -0.0004 0.0004 0.0071 -0.0065 0.0088 H56 0.0004 0.0004 0.0004 0.0071 0.0065 0.0088 H57 0.0004 -0.0004 0.0004 0.0071 -0.0065 0.0088 H58 0.0004 0.0004 0.0004 0.0071 0.0065 0.0088 H59 -0.0004 0.0002 0.0002 -0.0071 0.0028 0.0057 H60 -0.0004 -0.0002 0.0002 -0.0071 -0.0028 0.0057 H61 -0.0004 0.0002 0.0002 -0.0071 0.0028 0.0057 H62 -0.0004 -0.0002 0.0002 -0.0071 -0.0028 0.0057 H63 0.0001 0.0004 0.0003 0.0015 0.0057 0.0068 H64 0.0001 -0.0004 0.0003 0.0015 -0.0057 0.0068 H65 0.0001 0.0004 0.0003 0.0015 0.0057 0.0068 H66 0.0001 -0.0004 0.0003 0.0015 -0.0057 0.0068 H67 0.0001 -0.0002 0.0002 0.0029 -0.0032 0.0048 H68 0.0001 0.0002 0.0002 0.0029 0.0032 0.0048 H69 0.0001 -0.0002 0.0002 0.0029 -0.0032 0.0048 H70 0.0001 0.0002 0.0002 0.0029 0.0032 0.0048 H71 -0.0001 0.0002 0.0001 -0.0024 0.0038 0.0019 H72 -0.0001 -0.0002 0.0001 -0.0024 -0.0038 0.0019 H73 -0.0001 0.0002 0.0001 -0.0024 0.0038 0.0019 H74 -0.0001 -0.0002 0.0001 -0.0024 -0.0038 0.0019 H75 0.0001 0.0001 -0.0000 0.0014 0.0022 -0.0012 H76 0.0001 -0.0001 -0.0000 0.0014 -0.0022 -0.0012 H77 0.0001 0.0001 -0.0000 0.0014 0.0022 -0.0012 H78 0.0001 -0.0001 -0.0000 0.0014 -0.0022 -0.0012 H79 0.0001 0.0005 0.0000 0.0026 0.0084 0.0006 H80 0.0001 -0.0005 0.0000 0.0026 -0.0084 0.0006 H81 0.0001 0.0005 0.0000 0.0026 0.0084 0.0006 H82 0.0001 -0.0005 0.0000 0.0026 -0.0084 0.0006 H83 0.0003 0.0012 0.0004 0.0064 0.0191 0.0107 H84 0.0003 -0.0012 0.0004 0.0064 -0.0191 0.0107 H85 0.0003 0.0012 0.0004 0.0064 0.0191 0.0107 H86 0.0003 -0.0012 0.0004 0.0064 -0.0191 0.0107 H87 -0.0001 0.0000 -0.0001 -0.0019 0.0000 -0.0035 H88 -0.0001 0.0000 -0.0001 -0.0019 0.0000 -0.0035 H89 -0.0001 0.0000 0.0002 -0.0029 0.0000 0.0040 H90 -0.0001 0.0000 0.0002 -0.0029 0.0000 0.0040 H91 -0.0004 0.0000 0.0004 -0.0077 0.0000 0.0097 H92 -0.0004 0.0000 0.0004 -0.0077 0.0000 0.0097 H93 0.0000 0.0000 0.0004 0.0005 0.0000 0.0097 H94 0.0000 0.0000 0.0004 0.0005 0.0000 0.0097 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.012 5.970 0.154 8.135 K2 2.012 5.970 0.154 8.135 S1 1.048 1.904 0.828 3.781 S2 1.048 1.904 0.828 3.781 S3 1.048 1.904 0.828 3.781 S4 1.048 1.904 0.828 3.781 Cl1 1.319 2.844 0.003 4.166 Cl2 1.319 2.844 0.003 4.166 Cl3 1.319 2.844 0.003 4.166 Cl4 1.319 2.844 0.003 4.166 O1 1.270 2.899 0.017 4.187 O2 1.270 2.899 0.017 4.187 O3 1.270 2.899 0.017 4.187 O4 1.270 2.899 0.017 4.187 O5 1.260 2.930 0.015 4.205 O6 1.260 2.930 0.015 4.205 O7 1.260 2.930 0.015 4.205 O8 1.260 2.930 0.015 4.205 O9 1.274 2.889 0.018 4.181 O10 1.274 2.889 0.018 4.181 O11 1.274 2.889 0.018 4.181 O12 1.274 2.889 0.018 4.181 O13 1.264 2.894 0.014 4.172 O14 1.264 2.894 0.014 4.172 O15 1.264 2.894 0.014 4.172 O16 1.264 2.894 0.014 4.172 K7 2.051 6.048 0.272 8.371 K8 2.051 6.048 0.272 8.371 K9 2.055 6.054 0.271 8.379 K10 2.055 6.054 0.271 8.379 K11 1.995 5.940 0.120 8.055 K12 1.995 5.940 0.120 8.055 K15 2.060 6.070 0.298 8.427 K16 2.060 6.070 0.298 8.427 K17 2.060 6.070 0.298 8.427 K18 2.060 6.070 0.298 8.427 K19 2.026 6.000 0.201 8.228 K20 2.026 6.000 0.201 8.228 K21 2.026 6.000 0.201 8.228 K22 2.026 6.000 0.201 8.228 Mg1 0.251 0.392 0.267 0.911 Mg2 0.251 0.392 0.267 0.911 Mg3 0.264 0.415 0.288 0.967 Mg4 0.264 0.415 0.288 0.967 Mg5 0.267 0.404 0.264 0.935 Mg6 0.267 0.404 0.264 0.935 Mg7 0.267 0.404 0.264 0.935 Mg8 0.267 0.404 0.264 0.935 Mg9 0.278 0.400 0.254 0.932 Mg10 0.278 0.400 0.254 0.932 Mg11 0.278 0.400 0.254 0.932 Mg12 0.278 0.400 0.254 0.932 Mg13 0.255 0.360 0.227 0.842 Mg14 0.255 0.360 0.227 0.842 Mg15 0.255 0.360 0.227 0.842 Mg16 0.255 0.360 0.227 0.842 S5 1.052 1.904 0.817 3.773 S6 1.052 1.904 0.817 3.773 S7 1.052 1.904 0.817 3.773 S8 1.052 1.904 0.817 3.773 S9 1.053 1.913 0.829 3.795 S10 1.053 1.913 0.829 3.795 S11 1.053 1.913 0.829 3.795 S12 1.053 1.913 0.829 3.795 S13 1.054 1.903 0.810 3.767 S14 1.054 1.903 0.810 3.767 S15 1.054 1.903 0.810 3.767 S16 1.054 1.903 0.810 3.767 Cl5 1.318 2.841 0.002 4.161 Cl6 1.318 2.841 0.002 4.161 Cl7 1.318 2.855 0.003 4.176 Cl8 1.318 2.855 0.003 4.176 Cl9 1.319 2.850 0.004 4.172 Cl10 1.319 2.850 0.004 4.172 Cl11 1.317 2.837 0.002 4.156 Cl12 1.317 2.837 0.002 4.156 Cl17 1.316 2.851 0.002 4.168 Cl18 1.316 2.851 0.002 4.168 Cl19 1.316 2.851 0.002 4.168 Cl20 1.316 2.851 0.002 4.168 O23 1.255 2.933 0.014 4.202 O24 1.255 2.933 0.014 4.202 O25 1.255 2.933 0.014 4.202 O26 1.255 2.933 0.014 4.202 O31 1.256 2.911 0.012 4.179 O32 1.256 2.911 0.012 4.179 O33 1.256 2.911 0.012 4.179 O34 1.256 2.911 0.012 4.179 O35 1.273 2.903 0.017 4.193 O36 1.273 2.903 0.017 4.193 O37 1.273 2.903 0.017 4.193 O38 1.273 2.903 0.017 4.193 O39 1.282 2.889 0.021 4.192 O40 1.282 2.889 0.021 4.192 O41 1.282 2.889 0.021 4.192 O42 1.282 2.889 0.021 4.192 O43 1.269 2.886 0.016 4.171 O44 1.269 2.886 0.016 4.171 O45 1.269 2.886 0.016 4.171 O46 1.269 2.886 0.016 4.171 O47 1.260 2.930 0.015 4.205 O48 1.260 2.930 0.015 4.205 O49 1.260 2.930 0.015 4.205 O50 1.260 2.930 0.015 4.205 O51 1.261 2.942 0.016 4.219 O52 1.261 2.942 0.016 4.219 O53 1.261 2.942 0.016 4.219 O54 1.261 2.942 0.016 4.219 O55 1.254 2.954 0.015 4.223 O56 1.254 2.954 0.015 4.223 O57 1.254 2.954 0.015 4.223 O58 1.254 2.954 0.015 4.223 O67 1.262 2.895 0.013 4.170 O68 1.262 2.895 0.013 4.170 O69 1.262 2.895 0.013 4.170 O70 1.262 2.895 0.013 4.170 O71 1.258 2.928 0.014 4.200 O72 1.258 2.928 0.014 4.200 O73 1.258 2.928 0.014 4.200 O74 1.258 2.928 0.014 4.200 O75 1.259 2.933 0.014 4.206 O76 1.259 2.933 0.014 4.206 O77 1.259 2.933 0.014 4.206 O78 1.259 2.933 0.014 4.206 O79 1.272 2.901 0.018 4.190 O80 1.272 2.901 0.018 4.190 O81 1.272 2.901 0.018 4.190 O82 1.272 2.901 0.018 4.190 O83 1.240 2.956 0.012 4.208 O84 1.240 2.956 0.012 4.208 O85 1.231 2.996 0.012 4.240 O86 1.231 2.996 0.012 4.240 O87 1.228 2.993 0.011 4.233 O88 1.228 2.993 0.011 4.233 O89 1.234 2.982 0.013 4.229 O90 1.234 2.982 0.013 4.229 O91 1.230 2.988 0.010 4.228 O92 1.230 2.988 0.010 4.228 O93 1.230 2.988 0.010 4.228 O94 1.230 2.988 0.010 4.228 O95 1.243 2.956 0.013 4.212 O96 1.243 2.956 0.013 4.212 O97 1.243 2.956 0.013 4.212 O98 1.243 2.956 0.013 4.212 O99 1.248 2.934 0.015 4.197 O100 1.248 2.934 0.015 4.197 O101 1.248 2.934 0.015 4.197 O102 1.248 2.934 0.015 4.197 O103 1.236 2.972 0.011 4.219 O104 1.236 2.972 0.011 4.219 O105 1.236 2.972 0.011 4.219 O106 1.236 2.972 0.011 4.219 O107 1.234 2.980 0.011 4.225 O108 1.234 2.980 0.011 4.225 O109 1.234 2.980 0.011 4.225 O110 1.234 2.980 0.011 4.225 O111 1.232 2.984 0.011 4.226 O112 1.232 2.984 0.011 4.226 O113 1.232 2.984 0.011 4.226 O114 1.232 2.984 0.011 4.226 O115 1.237 2.974 0.012 4.223 O116 1.237 2.974 0.012 4.223 O117 1.237 2.974 0.012 4.223 O118 1.237 2.974 0.012 4.223 O119 1.234 2.981 0.011 4.226 O120 1.234 2.981 0.011 4.226 O121 1.234 2.981 0.011 4.226 O122 1.234 2.981 0.011 4.226 O123 1.239 2.962 0.013 4.214 O124 1.239 2.962 0.013 4.214 O125 1.243 2.943 0.013 4.198 O126 1.243 2.943 0.013 4.198 H7 0.151 0.006 0.000 0.157 H8 0.151 0.006 0.000 0.157 H9 0.149 0.006 0.000 0.155 H10 0.149 0.006 0.000 0.155 H11 0.141 0.006 0.000 0.147 H12 0.141 0.006 0.000 0.147 H13 0.152 0.006 0.000 0.159 H14 0.152 0.006 0.000 0.159 H15 0.140 0.006 0.000 0.146 H16 0.140 0.006 0.000 0.146 H17 0.147 0.006 0.000 0.154 H18 0.147 0.006 0.000 0.154 H19 0.154 0.006 0.000 0.160 H20 0.154 0.006 0.000 0.160 H21 0.155 0.006 0.000 0.161 H22 0.155 0.006 0.000 0.161 H23 0.145 0.006 0.000 0.151 H24 0.145 0.006 0.000 0.151 H25 0.145 0.006 0.000 0.151 H26 0.145 0.006 0.000 0.151 H27 0.157 0.006 0.000 0.164 H28 0.157 0.006 0.000 0.164 H29 0.157 0.006 0.000 0.164 H30 0.157 0.006 0.000 0.164 H31 0.138 0.006 0.000 0.145 H32 0.138 0.006 0.000 0.145 H33 0.138 0.006 0.000 0.145 H34 0.138 0.006 0.000 0.145 H35 0.147 0.006 0.000 0.153 H36 0.147 0.006 0.000 0.153 H37 0.147 0.006 0.000 0.153 H38 0.147 0.006 0.000 0.153 H39 0.155 0.006 0.000 0.162 H40 0.155 0.006 0.000 0.162 H41 0.155 0.006 0.000 0.162 H42 0.155 0.006 0.000 0.162 H43 0.132 0.006 0.000 0.138 H44 0.132 0.006 0.000 0.138 H45 0.132 0.006 0.000 0.138 H46 0.132 0.006 0.000 0.138 H47 0.158 0.006 0.000 0.164 H48 0.158 0.006 0.000 0.164 H49 0.158 0.006 0.000 0.164 H50 0.158 0.006 0.000 0.164 H51 0.158 0.006 0.000 0.164 H52 0.158 0.006 0.000 0.164 H53 0.158 0.006 0.000 0.164 H54 0.158 0.006 0.000 0.164 H55 0.133 0.006 0.000 0.140 H56 0.133 0.006 0.000 0.140 H57 0.133 0.006 0.000 0.140 H58 0.133 0.006 0.000 0.140 H59 0.148 0.006 0.000 0.154 H60 0.148 0.006 0.000 0.154 H61 0.148 0.006 0.000 0.154 H62 0.148 0.006 0.000 0.154 H63 0.149 0.006 0.000 0.155 H64 0.149 0.006 0.000 0.155 H65 0.149 0.006 0.000 0.155 H66 0.149 0.006 0.000 0.155 H67 0.142 0.006 0.000 0.148 H68 0.142 0.006 0.000 0.148 H69 0.142 0.006 0.000 0.148 H70 0.142 0.006 0.000 0.148 H71 0.143 0.006 0.000 0.149 H72 0.143 0.006 0.000 0.149 H73 0.143 0.006 0.000 0.149 H74 0.143 0.006 0.000 0.149 H75 0.149 0.006 0.000 0.156 H76 0.149 0.006 0.000 0.156 H77 0.149 0.006 0.000 0.156 H78 0.149 0.006 0.000 0.156 H79 0.147 0.006 0.000 0.154 H80 0.147 0.006 0.000 0.154 H81 0.147 0.006 0.000 0.154 H82 0.147 0.006 0.000 0.154 H83 0.138 0.006 0.000 0.145 H84 0.138 0.006 0.000 0.145 H85 0.138 0.006 0.000 0.145 H86 0.138 0.006 0.000 0.145 H87 0.153 0.006 0.000 0.159 H88 0.153 0.006 0.000 0.159 H89 0.140 0.006 0.000 0.146 H90 0.140 0.006 0.000 0.146 H91 0.146 0.006 0.000 0.152 H92 0.146 0.006 0.000 0.152 H93 0.158 0.006 0.000 0.164 H94 0.158 0.006 0.000 0.164 Analysis of the electronic structure: The system is a semiconductor with a direct gap of 2.480 eV. The valence band (#560) maximum is located near (0.00 0.00 0.00), at -0.264 eV with respect to the Fermi level. The conduction band (#561) minimum is located near (0.00 0.00 0.00), at 2.216 eV with respect to the Fermi level. The center of the gap is located at 0.975773 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Mon 29 May 2023 at 06:35:22 CST after 243537 s (67:38:57) Entire job completed on Mon 29 May 2023 at 06:35:22 CST after 243537 s (67:38:57) and running 1 tasks.