[Sun Jun 04 10:37:45 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 'accurate' precision and a user-defined planewave cutoff energy of 700.000 eV. The electronic iterations convergence is 1.00E-05 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: 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: -1361.048546 eV for K16Mg16S16Cl16O108H88 cell Non-dispersive: -1342.841056 eV Van der Waals: -18.207490 eV Initial VASP energy: -1360.991400 eV for K16Mg16S16Cl16O108H88 cell Relaxation energy: -0.057146 eV gained after 96 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)4 ----------------- ----------------- VASP Energy -340.262136 -1361.048546 eV = -32830.297 -131321.189 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: -75.000 MPa = -750.000 bar XX YY ZZ YZ XZ XY Stress: 251.483 -141.779 114.329 -0.000 -6.716 -0.000 MPa = 2.515 -1.418 1.143 -0.000 -0.067 -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 0.7408 0.0000 0.4976 0.7419 0.0000 0.4969 K2 0.2408 0.5000 0.4976 0.2419 0.5000 0.4969 S1 0.4279 0.1381 0.4251 0.4279 0.1369 0.4248 S2 0.4279 0.8619 0.4251 0.4279 0.8631 0.4248 S3 0.9279 0.6381 0.4251 0.9279 0.6369 0.4248 S4 0.9279 0.3619 0.4251 0.9279 0.3631 0.4248 Cl3 0.3735 0.3888 0.5158 0.3751 0.3890 0.5159 Cl4 0.3735 0.6112 0.5158 0.3751 0.6110 0.5159 Cl5 0.8735 0.8888 0.5158 0.8751 0.8890 0.5159 Cl6 0.8735 0.1112 0.5158 0.8751 0.1110 0.5159 O1 0.6026 0.2299 0.4905 0.6009 0.2300 0.4895 O2 0.6026 0.7701 0.4905 0.6009 0.7700 0.4895 O3 0.1026 0.7299 0.4905 0.1009 0.7300 0.4895 O4 0.1026 0.2701 0.4905 0.1009 0.2700 0.4895 O9 0.6150 0.0816 0.4712 0.6159 0.0815 0.4712 O10 0.6150 0.9184 0.4712 0.6159 0.9185 0.4712 O11 0.1150 0.5816 0.4712 0.1159 0.5815 0.4712 O12 0.1150 0.4184 0.4712 0.1159 0.4185 0.4712 O13 0.3849 0.1111 0.4687 0.3855 0.1106 0.4689 O14 0.3849 0.8889 0.4687 0.3855 0.8894 0.4689 O15 0.8849 0.6111 0.4687 0.8855 0.6106 0.4689 O16 0.8849 0.3889 0.4687 0.8855 0.3894 0.4689 O17 0.3863 0.1371 0.3751 0.3858 0.1334 0.3750 O18 0.3863 0.8629 0.3751 0.3858 0.8666 0.3750 O19 0.8863 0.6371 0.3751 0.8858 0.6334 0.3750 O20 0.8863 0.3629 0.3751 0.8858 0.3666 0.3750 O21 0.4861 0.0000 0.5232 0.4862 0.0000 0.5233 O22 0.9861 0.5000 0.5232 0.9862 0.5000 0.5233 H1 0.4376 0.0000 0.5175 0.4378 0.0000 0.5170 H2 0.9376 0.5000 0.5175 0.9378 0.5000 0.5170 H3 0.4953 0.0000 0.5605 0.4947 0.0000 0.5606 H4 0.9953 0.5000 0.5605 0.9947 0.5000 0.5606 K7 0.7947 0.0000 0.2472 0.7963 0.0000 0.2453 K8 0.2947 0.5000 0.2472 0.2963 0.5000 0.2453 K9 0.1809 0.0000 0.3125 0.1819 0.0000 0.3122 K10 0.6809 0.5000 0.3125 0.6819 0.5000 0.3122 K11 0.2794 0.0000 0.4533 0.2797 0.0000 0.4523 K12 0.7794 0.5000 0.4533 0.7797 0.5000 0.4523 K15 0.3320 0.3150 0.4144 0.3317 0.3152 0.4152 K16 0.3320 0.6850 0.4144 0.3317 0.6848 0.4152 K17 0.8320 0.8150 0.4144 0.8317 0.8152 0.4152 K18 0.8320 0.1850 0.4144 0.8317 0.1848 0.4152 K19 0.6839 0.3500 0.1598 0.6828 0.3494 0.1599 K20 0.6839 0.6500 0.1598 0.6828 0.6506 0.1599 K21 0.1839 0.8500 0.1598 0.1828 0.8494 0.1599 K22 0.1839 0.1500 0.1598 0.1828 0.1506 0.1599 Mg5 0.9926 0.0000 0.2714 0.9934 0.0000 0.2717 Mg6 0.4926 0.5000 0.2714 0.4934 0.5000 0.2717 Mg7 0.5415 0.0000 0.4569 0.5421 0.0000 0.4574 Mg8 0.0415 0.5000 0.4569 0.0421 0.5000 0.4574 Mg9 0.7399 0.2470 0.2810 0.7397 0.2454 0.2809 Mg10 0.7399 0.7530 0.2810 0.7397 0.7546 0.2809 Mg11 0.2399 0.7470 0.2810 0.2397 0.7454 0.2809 Mg12 0.2399 0.2530 0.2810 0.2397 0.2546 0.2809 Mg13 0.5024 0.2078 0.2529 0.5019 0.2079 0.2533 Mg14 0.5024 0.7922 0.2529 0.5019 0.7921 0.2533 Mg15 0.0024 0.7078 0.2529 0.0019 0.7079 0.2533 Mg16 0.0024 0.2922 0.2529 0.0019 0.2921 0.2533 Mg17 0.5451 0.2811 0.4314 0.5442 0.2800 0.4292 Mg18 0.5451 0.7189 0.4314 0.5442 0.7200 0.4292 Mg19 0.0451 0.7811 0.4314 0.0442 0.7800 0.4292 Mg20 0.0451 0.2189 0.4314 0.0442 0.2200 0.4292 S5 0.3943 0.3342 0.2829 0.3940 0.3341 0.2830 S6 0.3943 0.6658 0.2829 0.3940 0.6659 0.2830 S7 0.8943 0.8342 0.2829 0.8940 0.8341 0.2830 S8 0.8943 0.1658 0.2829 0.8940 0.1659 0.2830 S9 0.5909 0.3292 0.2665 0.5910 0.3289 0.2670 S10 0.5909 0.6708 0.2665 0.5910 0.6711 0.2670 S11 0.0909 0.8292 0.2665 0.0910 0.8289 0.2670 S12 0.0909 0.1708 0.2665 0.0910 0.1711 0.2670 S13 0.6359 0.1675 0.4557 0.6357 0.1678 0.4555 S14 0.6359 0.8325 0.4557 0.6357 0.8322 0.4555 S15 0.1359 0.6675 0.4557 0.1357 0.6678 0.4555 S16 0.1359 0.3325 0.4557 0.1357 0.3322 0.4555 Cl7 0.1166 0.0000 0.1121 0.1160 0.0000 0.1121 Cl8 0.6166 0.5000 0.1121 0.6160 0.5000 0.1121 Cl9 0.7314 0.0000 0.3620 0.7352 0.0000 0.3618 Cl10 0.2314 0.5000 0.3620 0.2352 0.5000 0.3618 Cl11 0.2817 0.0000 0.2088 0.2807 0.0000 0.2093 Cl12 0.7817 0.5000 0.2088 0.7807 0.5000 0.2093 Cl13 0.6451 0.0000 0.1977 0.6442 0.0000 0.1988 Cl14 0.1451 0.5000 0.1977 0.1442 0.5000 0.1988 Cl19 0.6481 0.3865 0.4093 0.6490 0.3862 0.4085 Cl20 0.6481 0.6135 0.4093 0.6490 0.6138 0.4085 Cl21 0.1481 0.8865 0.4093 0.1490 0.8862 0.4085 Cl22 0.1481 0.1135 0.4093 0.1490 0.1138 0.4085 O39 0.4535 0.2250 0.4332 0.4526 0.2244 0.4317 O40 0.4535 0.7750 0.4332 0.4526 0.7756 0.4317 O41 0.9535 0.7250 0.4332 0.9526 0.7244 0.4317 O42 0.9535 0.2750 0.4332 0.9526 0.2756 0.4317 O47 0.4142 0.2695 0.2400 0.4139 0.2699 0.2400 O48 0.4142 0.7305 0.2400 0.4139 0.7301 0.2400 O49 0.9142 0.7695 0.2400 0.9139 0.7699 0.2400 O50 0.9142 0.2305 0.2400 0.9139 0.2301 0.2400 O51 0.5627 0.2709 0.3062 0.5621 0.2716 0.3070 O52 0.5627 0.7291 0.3062 0.5621 0.7284 0.3070 O53 0.0627 0.7709 0.3062 0.0621 0.7716 0.3070 O54 0.0627 0.2291 0.3062 0.0621 0.2284 0.3070 O55 0.4255 0.3111 0.3319 0.4237 0.3094 0.3323 O56 0.4255 0.6889 0.3319 0.4237 0.6906 0.3323 O57 0.9255 0.8111 0.3319 0.9237 0.8094 0.3323 O58 0.9255 0.1889 0.3319 0.9237 0.1906 0.3323 O59 0.5672 0.2955 0.2147 0.5671 0.2947 0.2153 O60 0.5672 0.7045 0.2147 0.5671 0.7053 0.2153 O61 0.0672 0.7955 0.2147 0.0671 0.7947 0.2153 O62 0.0672 0.2045 0.2147 0.0671 0.2053 0.2153 O63 0.4149 0.4163 0.2622 0.4161 0.4162 0.2634 O64 0.4149 0.5837 0.2622 0.4161 0.5838 0.2634 O65 0.9149 0.9163 0.2622 0.9161 0.9162 0.2634 O66 0.9149 0.0837 0.2622 0.9161 0.0838 0.2634 O67 0.5687 0.4155 0.2747 0.5697 0.4157 0.2746 O68 0.5687 0.5845 0.2747 0.5697 0.5843 0.2746 O69 0.0687 0.9155 0.2747 0.0697 0.9157 0.2746 O70 0.0687 0.0845 0.2747 0.0697 0.0843 0.2746 O71 0.4863 0.0827 0.4163 0.4870 0.0826 0.4165 O72 0.4863 0.9173 0.4163 0.4870 0.9174 0.4165 O73 0.9863 0.5827 0.4163 0.9870 0.5826 0.4165 O74 0.9863 0.4173 0.4163 0.9870 0.4174 0.4165 O83 0.6069 0.1877 0.4016 0.6072 0.1866 0.4009 O84 0.6069 0.8123 0.4016 0.6072 0.8134 0.4009 O85 0.1069 0.6877 0.4016 0.1072 0.6866 0.4009 O86 0.1069 0.3123 0.4016 0.1072 0.3134 0.4009 O87 0.3193 0.3343 0.2855 0.3189 0.3358 0.2844 O88 0.3193 0.6657 0.2855 0.3189 0.6642 0.2844 O89 0.8193 0.8343 0.2855 0.8189 0.8358 0.2844 O90 0.8193 0.1657 0.2855 0.8189 0.1642 0.2844 O91 0.6660 0.3316 0.2674 0.6661 0.3302 0.2679 O92 0.6660 0.6684 0.2674 0.6661 0.6698 0.2679 O93 0.1660 0.8316 0.2674 0.1661 0.8302 0.2679 O94 0.1660 0.1684 0.2674 0.1661 0.1698 0.2679 O95 0.7093 0.1713 0.4558 0.7090 0.1733 0.4563 O96 0.7093 0.8287 0.4558 0.7090 0.8267 0.4563 O97 0.2093 0.6713 0.4558 0.2090 0.6733 0.4563 O98 0.2093 0.3287 0.4558 0.2090 0.3267 0.4563 O99 0.4295 0.0000 0.1746 0.4285 0.0000 0.1758 O100 0.9295 0.5000 0.1746 0.9285 0.5000 0.1758 O101 0.5682 0.0000 0.3075 0.5688 0.0000 0.3092 O102 0.0682 0.5000 0.3075 0.0688 0.5000 0.3092 O103 0.9866 0.0000 0.3509 0.9891 0.0000 0.3511 O104 0.4866 0.5000 0.3509 0.4891 0.5000 0.3511 O105 0.9994 0.0000 0.1896 0.9996 0.0000 0.1898 O106 0.4994 0.5000 0.1896 0.4996 0.5000 0.1898 O107 0.2656 0.1888 0.3476 0.2663 0.1901 0.3472 O108 0.2656 0.8112 0.3476 0.2663 0.8099 0.3472 O109 0.7656 0.6888 0.3476 0.7663 0.6901 0.3472 O110 0.7656 0.3112 0.3476 0.7663 0.3099 0.3472 O111 0.7177 0.1872 0.2038 0.7161 0.1853 0.2041 O112 0.7177 0.8128 0.2038 0.7161 0.8147 0.2041 O113 0.2177 0.6872 0.2038 0.2161 0.6853 0.2041 O114 0.2177 0.3128 0.2038 0.2161 0.3147 0.2041 O115 0.3403 0.3527 0.1611 0.3387 0.3596 0.1627 O116 0.3403 0.6473 0.1611 0.3387 0.6404 0.1627 O117 0.8403 0.8527 0.1611 0.8387 0.8596 0.1627 O118 0.8403 0.1473 0.1611 0.8387 0.1404 0.1627 O119 0.5032 0.3841 0.4613 0.5036 0.3836 0.4592 O120 0.5032 0.6159 0.4613 0.5036 0.6164 0.4592 O121 0.0032 0.8841 0.4613 0.0036 0.8836 0.4592 O122 0.0032 0.1159 0.4613 0.0036 0.1164 0.4592 O123 0.4668 0.1150 0.2957 0.4675 0.1146 0.2962 O124 0.4668 0.8850 0.2957 0.4675 0.8854 0.2962 O125 0.9668 0.6150 0.2957 0.9675 0.6146 0.2962 O126 0.9668 0.3850 0.2957 0.9675 0.3854 0.2962 O127 0.5194 0.1252 0.1931 0.5188 0.1255 0.1932 O128 0.5194 0.8748 0.1931 0.5188 0.8745 0.1932 O129 0.0194 0.6252 0.1931 0.0188 0.6255 0.1932 O130 0.0194 0.3748 0.1931 0.0188 0.3745 0.1932 O131 0.3007 0.1817 0.2309 0.2999 0.1833 0.2297 O132 0.3007 0.8183 0.2309 0.2999 0.8167 0.2297 O133 0.8007 0.6817 0.2309 0.7999 0.6833 0.2297 O134 0.8007 0.3183 0.2309 0.7999 0.3167 0.2297 O135 0.6799 0.1629 0.3165 0.6796 0.1612 0.3162 O136 0.6799 0.8371 0.3165 0.6796 0.8388 0.3162 O137 0.1799 0.6629 0.3165 0.1796 0.6612 0.3162 O138 0.1799 0.3371 0.3165 0.1796 0.3388 0.3162 O139 0.8746 0.0000 0.4059 0.8781 0.0000 0.4068 O140 0.3746 0.5000 0.4059 0.3781 0.5000 0.4068 H37 0.4207 0.0000 0.1371 0.4195 0.0000 0.1383 H38 0.9207 0.5000 0.1371 0.9195 0.5000 0.1383 H39 0.6015 0.0000 0.3357 0.6015 0.0000 0.3378 H40 0.1015 0.5000 0.3357 0.1015 0.5000 0.3378 H41 0.3837 0.0000 0.1912 0.3828 0.0000 0.1924 H42 0.8837 0.5000 0.1912 0.8828 0.5000 0.1924 H43 0.5953 0.0000 0.2750 0.5963 0.0000 0.2770 H44 0.0953 0.5000 0.2750 0.0963 0.5000 0.2770 H45 0.9446 0.0000 0.3726 0.9477 0.0000 0.3734 H46 0.4446 0.5000 0.3726 0.4477 0.5000 0.3734 H47 0.0390 0.0000 0.1652 0.0390 0.0000 0.1652 H48 0.5390 0.5000 0.1652 0.5390 0.5000 0.1652 H49 0.0244 0.0000 0.3751 0.0276 0.0000 0.3746 H50 0.5244 0.5000 0.3751 0.5276 0.5000 0.3746 H51 0.9593 0.0000 0.1681 0.9593 0.0000 0.1685 H52 0.4593 0.5000 0.1681 0.4593 0.5000 0.1685 H53 0.2285 0.1692 0.3711 0.2292 0.1699 0.3704 H54 0.2285 0.8308 0.3711 0.2292 0.8301 0.3704 H55 0.7285 0.6692 0.3711 0.7292 0.6699 0.3704 H56 0.7285 0.3308 0.3711 0.7292 0.3301 0.3704 H57 0.7609 0.1732 0.1860 0.7592 0.1697 0.1868 H58 0.7609 0.8268 0.1860 0.7592 0.8303 0.1868 H59 0.2609 0.6732 0.1860 0.2592 0.6697 0.1868 H60 0.2609 0.3268 0.1860 0.2592 0.3303 0.1868 H61 0.3100 0.1664 0.3600 0.3105 0.1666 0.3593 H62 0.3100 0.8336 0.3600 0.3105 0.8334 0.3593 H63 0.8100 0.6664 0.3600 0.8105 0.6666 0.3593 H64 0.8100 0.3336 0.3600 0.8105 0.3334 0.3593 H65 0.6907 0.1360 0.2038 0.6888 0.1343 0.2050 H66 0.6907 0.8640 0.2038 0.6888 0.8657 0.2050 H67 0.1907 0.6360 0.2038 0.1888 0.6343 0.2050 H68 0.1907 0.3640 0.2038 0.1888 0.3657 0.2050 H69 0.3740 0.3238 0.1832 0.3727 0.3289 0.1835 H70 0.3740 0.6762 0.1832 0.3727 0.6711 0.1835 H71 0.8740 0.8238 0.1832 0.8727 0.8289 0.1835 H72 0.8740 0.1762 0.1832 0.8727 0.1711 0.1835 H73 0.4583 0.3840 0.4819 0.4593 0.3839 0.4805 H74 0.4583 0.6160 0.4819 0.4593 0.6161 0.4805 H75 0.9583 0.8840 0.4819 0.9593 0.8839 0.4805 H76 0.9583 0.1160 0.4819 0.9593 0.1161 0.4805 H77 0.3529 0.3412 0.1250 0.3499 0.3499 0.1262 H78 0.3529 0.6588 0.1250 0.3499 0.6501 0.1262 H79 0.8529 0.8412 0.1250 0.8499 0.8499 0.1262 H80 0.8529 0.1588 0.1250 0.8499 0.1501 0.1262 H81 0.5346 0.4186 0.4807 0.5359 0.4178 0.4780 H82 0.5346 0.5814 0.4807 0.5359 0.5822 0.4780 H83 0.0346 0.9186 0.4807 0.0359 0.9178 0.4780 H84 0.0346 0.0814 0.4807 0.0359 0.0822 0.4780 H85 0.4358 0.1246 0.3268 0.4357 0.1230 0.3269 H86 0.4358 0.8754 0.3268 0.4357 0.8770 0.3269 H87 0.9358 0.6246 0.3268 0.9357 0.6230 0.3269 H88 0.9358 0.3754 0.3268 0.9357 0.3770 0.3269 H89 0.5629 0.0956 0.1908 0.5621 0.0955 0.1913 H90 0.5629 0.9044 0.1908 0.5621 0.9045 0.1913 H91 0.0629 0.5956 0.1908 0.0621 0.5955 0.1913 H92 0.0629 0.4044 0.1908 0.0621 0.4045 0.1913 H93 0.5013 0.0742 0.3070 0.5021 0.0741 0.3077 H94 0.5013 0.9258 0.3070 0.5021 0.9259 0.3077 H95 0.0013 0.5742 0.3070 0.0021 0.5741 0.3077 H96 0.0013 0.4258 0.3070 0.0021 0.4259 0.3077 H97 0.4848 0.0807 0.1899 0.4841 0.0811 0.1903 H98 0.4848 0.9193 0.1899 0.4841 0.9189 0.1903 H99 0.9848 0.5807 0.1899 0.9841 0.5811 0.1903 H100 0.9848 0.4193 0.1899 0.9841 0.4189 0.1903 H101 0.3017 0.1202 0.2322 0.3008 0.1217 0.2314 H102 0.3017 0.8798 0.2322 0.3008 0.8783 0.2314 H103 0.8017 0.6202 0.2322 0.8008 0.6217 0.2314 H104 0.8017 0.3798 0.2322 0.8008 0.3783 0.2314 H105 0.7013 0.1110 0.3293 0.7020 0.1098 0.3291 H106 0.7013 0.8890 0.3293 0.7020 0.8902 0.3291 H107 0.2013 0.6110 0.3293 0.2020 0.6098 0.3291 H108 0.2013 0.3890 0.3293 0.2020 0.3902 0.3291 H109 0.3476 0.2031 0.2329 0.3468 0.2044 0.2320 H110 0.3476 0.7969 0.2329 0.3468 0.7956 0.2320 H111 0.8476 0.7031 0.2329 0.8468 0.7044 0.2320 H112 0.8476 0.2969 0.2329 0.8468 0.2956 0.2320 H113 0.6494 0.1787 0.3465 0.6496 0.1770 0.3466 H114 0.6494 0.8213 0.3465 0.6496 0.8230 0.3466 H115 0.1494 0.6787 0.3465 0.1496 0.6770 0.3466 H116 0.1494 0.3213 0.3465 0.1496 0.3230 0.3466 H117 0.8273 0.0000 0.3941 0.8310 0.0000 0.3945 H118 0.3273 0.5000 0.3941 0.3310 0.5000 0.3945 H121 0.8762 0.0000 0.4446 0.8789 0.0000 0.4456 H122 0.3762 0.5000 0.4446 0.3789 0.5000 0.4456 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 -0.0001 0.0000 -0.0001 -0.0010 -0.0000 -0.0021 K2 -0.0001 0.0000 -0.0001 -0.0010 -0.0000 -0.0021 S1 -0.0004 0.0003 0.0001 -0.0086 0.0042 0.0036 S2 -0.0004 -0.0003 0.0001 -0.0086 -0.0042 0.0036 S3 -0.0004 0.0003 0.0001 -0.0086 0.0042 0.0036 S4 -0.0004 -0.0003 0.0001 -0.0086 -0.0042 0.0036 Cl3 0.0001 -0.0001 -0.0000 0.0028 -0.0023 -0.0004 Cl4 0.0001 0.0001 -0.0000 0.0028 0.0023 -0.0004 Cl5 0.0001 -0.0001 -0.0000 0.0028 -0.0023 -0.0004 Cl6 0.0001 0.0001 -0.0000 0.0028 0.0023 -0.0004 O1 0.0002 -0.0001 -0.0006 0.0049 -0.0016 -0.0159 O2 0.0002 0.0001 -0.0006 0.0049 0.0016 -0.0159 O3 0.0002 -0.0001 -0.0006 0.0049 -0.0016 -0.0159 O4 0.0002 0.0001 -0.0006 0.0049 0.0016 -0.0159 O9 -0.0001 0.0003 -0.0002 -0.0026 0.0051 -0.0056 O10 -0.0001 -0.0003 -0.0002 -0.0026 -0.0051 -0.0056 O11 -0.0001 0.0003 -0.0002 -0.0026 0.0051 -0.0056 O12 -0.0001 -0.0003 -0.0002 -0.0026 -0.0051 -0.0056 O13 0.0002 -0.0003 0.0002 0.0031 -0.0045 0.0046 O14 0.0002 0.0003 0.0002 0.0031 0.0045 0.0046 O15 0.0002 -0.0003 0.0002 0.0031 -0.0045 0.0046 O16 0.0002 0.0003 0.0002 0.0031 0.0045 0.0046 O17 0.0000 0.0000 -0.0001 0.0004 0.0002 -0.0019 O18 0.0000 -0.0000 -0.0001 0.0004 -0.0002 -0.0019 O19 0.0000 0.0000 -0.0001 0.0004 0.0002 -0.0019 O20 0.0000 -0.0000 -0.0001 0.0004 -0.0002 -0.0019 O21 -0.0000 0.0000 0.0000 -0.0006 0.0000 0.0002 O22 -0.0000 0.0000 0.0000 -0.0006 -0.0000 0.0002 H1 -0.0001 0.0000 0.0002 -0.0026 -0.0000 0.0040 H2 -0.0001 0.0000 0.0002 -0.0026 0.0000 0.0040 H3 0.0001 0.0000 0.0003 0.0017 0.0000 0.0072 H4 0.0001 0.0000 0.0003 0.0017 -0.0000 0.0072 K7 0.0003 0.0000 -0.0001 0.0050 0.0000 -0.0032 K8 0.0003 0.0000 -0.0001 0.0050 0.0000 -0.0032 K9 -0.0001 0.0000 0.0001 -0.0019 0.0000 0.0016 K10 -0.0001 0.0000 0.0001 -0.0019 0.0000 0.0016 K11 0.0002 0.0000 -0.0002 0.0031 0.0000 -0.0055 K12 0.0002 0.0000 -0.0002 0.0031 0.0000 -0.0055 K15 0.0002 -0.0000 -0.0000 0.0041 -0.0002 -0.0001 K16 0.0002 0.0000 -0.0000 0.0041 0.0002 -0.0001 K17 0.0002 -0.0000 -0.0000 0.0041 -0.0002 -0.0001 K18 0.0002 0.0000 -0.0000 0.0041 0.0002 -0.0001 K19 -0.0001 0.0001 -0.0001 -0.0016 0.0024 -0.0036 K20 -0.0001 -0.0001 -0.0001 -0.0016 -0.0024 -0.0036 K21 -0.0001 0.0001 -0.0001 -0.0016 0.0024 -0.0036 K22 -0.0001 -0.0001 -0.0001 -0.0016 -0.0024 -0.0036 Mg5 0.0008 0.0000 0.0001 0.0150 0.0000 0.0035 Mg6 0.0008 0.0000 0.0001 0.0150 0.0000 0.0035 Mg7 0.0006 0.0000 0.0002 0.0114 -0.0000 0.0059 Mg8 0.0006 0.0000 0.0002 0.0114 -0.0000 0.0059 Mg9 -0.0000 -0.0001 -0.0000 -0.0005 -0.0019 -0.0002 Mg10 -0.0000 0.0001 -0.0000 -0.0005 0.0019 -0.0002 Mg11 -0.0000 -0.0001 -0.0000 -0.0005 -0.0019 -0.0002 Mg12 -0.0000 0.0001 -0.0000 -0.0005 0.0019 -0.0002 Mg13 0.0004 -0.0000 0.0001 0.0070 -0.0002 0.0016 Mg14 0.0004 0.0000 0.0001 0.0070 0.0002 0.0016 Mg15 0.0004 -0.0000 0.0001 0.0070 -0.0002 0.0016 Mg16 0.0004 0.0000 0.0001 0.0070 0.0002 0.0016 Mg17 0.0003 -0.0006 -0.0001 0.0052 -0.0094 -0.0021 Mg18 0.0003 0.0006 -0.0001 0.0052 0.0094 -0.0021 Mg19 0.0003 -0.0006 -0.0001 0.0052 -0.0094 -0.0021 Mg20 0.0003 0.0006 -0.0001 0.0052 0.0094 -0.0021 S5 -0.0001 -0.0002 -0.0005 -0.0014 -0.0027 -0.0138 S6 -0.0001 0.0002 -0.0005 -0.0014 0.0027 -0.0138 S7 -0.0001 -0.0002 -0.0005 -0.0014 -0.0027 -0.0138 S8 -0.0001 0.0002 -0.0005 -0.0014 0.0027 -0.0138 S9 -0.0004 -0.0002 0.0004 -0.0075 -0.0027 0.0109 S10 -0.0004 0.0002 0.0004 -0.0075 0.0027 0.0109 S11 -0.0004 -0.0002 0.0004 -0.0075 -0.0027 0.0109 S12 -0.0004 0.0002 0.0004 -0.0075 0.0027 0.0109 S13 0.0001 -0.0005 0.0002 0.0011 -0.0082 0.0045 S14 0.0001 0.0005 0.0002 0.0011 0.0082 0.0045 S15 0.0001 -0.0005 0.0002 0.0011 -0.0082 0.0045 S16 0.0001 0.0005 0.0002 0.0011 0.0082 0.0045 Cl7 0.0001 0.0000 0.0000 0.0011 0.0000 0.0002 Cl8 0.0001 0.0000 0.0000 0.0011 0.0000 0.0002 Cl9 0.0003 0.0000 0.0001 0.0053 0.0000 0.0018 Cl10 0.0003 0.0000 0.0001 0.0053 0.0000 0.0018 Cl11 0.0003 0.0000 0.0000 0.0059 -0.0000 0.0009 Cl12 0.0003 0.0000 0.0000 0.0059 -0.0000 0.0009 Cl13 -0.0001 0.0000 0.0000 -0.0025 0.0000 0.0006 Cl14 -0.0001 0.0000 0.0000 -0.0025 0.0000 0.0006 Cl19 -0.0000 0.0001 -0.0001 -0.0008 0.0014 -0.0019 Cl20 -0.0000 -0.0001 -0.0001 -0.0008 -0.0014 -0.0019 Cl21 -0.0000 0.0001 -0.0001 -0.0008 0.0014 -0.0019 Cl22 -0.0000 -0.0001 -0.0001 -0.0008 -0.0014 -0.0019 O39 -0.0003 0.0003 -0.0002 -0.0053 0.0055 -0.0045 O40 -0.0003 -0.0003 -0.0002 -0.0053 -0.0055 -0.0045 O41 -0.0003 0.0003 -0.0002 -0.0053 0.0055 -0.0045 O42 -0.0003 -0.0003 -0.0002 -0.0053 -0.0055 -0.0045 O47 -0.0001 0.0002 -0.0001 -0.0021 0.0030 -0.0016 O48 -0.0001 -0.0002 -0.0001 -0.0021 -0.0030 -0.0016 O49 -0.0001 0.0002 -0.0001 -0.0021 0.0030 -0.0016 O50 -0.0001 -0.0002 -0.0001 -0.0021 -0.0030 -0.0016 O51 0.0001 0.0002 0.0001 0.0021 0.0026 0.0030 O52 0.0001 -0.0002 0.0001 0.0021 -0.0026 0.0030 O53 0.0001 0.0002 0.0001 0.0021 0.0026 0.0030 O54 0.0001 -0.0002 0.0001 0.0021 -0.0026 0.0030 O55 -0.0001 -0.0001 0.0002 -0.0028 -0.0024 0.0042 O56 -0.0001 0.0001 0.0002 -0.0028 0.0024 0.0042 O57 -0.0001 -0.0001 0.0002 -0.0028 -0.0024 0.0042 O58 -0.0001 0.0001 0.0002 -0.0028 0.0024 0.0042 O59 -0.0001 0.0000 -0.0004 -0.0025 0.0005 -0.0097 O60 -0.0001 -0.0000 -0.0004 -0.0025 -0.0005 -0.0097 O61 -0.0001 0.0000 -0.0004 -0.0025 0.0005 -0.0097 O62 -0.0001 -0.0000 -0.0004 -0.0025 -0.0005 -0.0097 O63 0.0002 0.0003 0.0000 0.0042 0.0051 0.0006 O64 0.0002 -0.0003 0.0000 0.0042 -0.0051 0.0006 O65 0.0002 0.0003 0.0000 0.0042 0.0051 0.0006 O66 0.0002 -0.0003 0.0000 0.0042 -0.0051 0.0006 O67 0.0001 -0.0002 -0.0001 0.0012 -0.0031 -0.0032 O68 0.0001 0.0002 -0.0001 0.0012 0.0031 -0.0032 O69 0.0001 -0.0002 -0.0001 0.0012 -0.0031 -0.0032 O70 0.0001 0.0002 -0.0001 0.0012 0.0031 -0.0032 O71 -0.0002 0.0000 0.0000 -0.0043 0.0007 0.0010 O72 -0.0002 -0.0000 0.0000 -0.0043 -0.0007 0.0010 O73 -0.0002 0.0000 0.0000 -0.0043 0.0007 0.0010 O74 -0.0002 -0.0000 0.0000 -0.0043 -0.0007 0.0010 O83 -0.0000 -0.0001 0.0004 -0.0001 -0.0023 0.0102 O84 -0.0000 0.0001 0.0004 -0.0001 0.0023 0.0102 O85 -0.0000 -0.0001 0.0004 -0.0001 -0.0023 0.0102 O86 -0.0000 0.0001 0.0004 -0.0001 0.0023 0.0102 O87 -0.0002 -0.0002 0.0002 -0.0045 -0.0029 0.0047 O88 -0.0002 0.0002 0.0002 -0.0045 0.0029 0.0047 O89 -0.0002 -0.0002 0.0002 -0.0045 -0.0029 0.0047 O90 -0.0002 0.0002 0.0002 -0.0045 0.0029 0.0047 O91 -0.0001 0.0002 0.0002 -0.0020 0.0026 0.0041 O92 -0.0001 -0.0002 0.0002 -0.0020 -0.0026 0.0041 O93 -0.0001 0.0002 0.0002 -0.0020 0.0026 0.0041 O94 -0.0001 -0.0002 0.0002 -0.0020 -0.0026 0.0041 O95 -0.0003 0.0001 0.0001 -0.0062 0.0023 0.0020 O96 -0.0003 -0.0001 0.0001 -0.0062 -0.0023 0.0020 O97 -0.0003 0.0001 0.0001 -0.0062 0.0023 0.0020 O98 -0.0003 -0.0001 0.0001 -0.0062 -0.0023 0.0020 O99 0.0002 0.0000 -0.0004 0.0030 0.0000 -0.0094 O100 0.0002 0.0000 -0.0004 0.0030 0.0000 -0.0094 O101 -0.0010 0.0000 -0.0000 -0.0189 -0.0000 -0.0000 O102 -0.0010 0.0000 -0.0000 -0.0189 -0.0000 -0.0000 O103 -0.0000 0.0000 0.0002 -0.0007 0.0000 0.0046 O104 -0.0000 0.0000 0.0002 -0.0007 0.0000 0.0046 O105 -0.0002 0.0000 0.0000 -0.0031 -0.0000 0.0006 O106 -0.0002 0.0000 0.0000 -0.0031 -0.0000 0.0006 O107 0.0007 -0.0002 0.0000 0.0134 -0.0027 0.0009 O108 0.0007 0.0002 0.0000 0.0134 0.0027 0.0009 O109 0.0007 -0.0002 0.0000 0.0134 -0.0027 0.0009 O110 0.0007 0.0002 0.0000 0.0134 0.0027 0.0009 O111 -0.0002 -0.0002 -0.0000 -0.0037 -0.0037 -0.0000 O112 -0.0002 0.0002 -0.0000 -0.0037 0.0037 -0.0000 O113 -0.0002 -0.0002 -0.0000 -0.0037 -0.0037 -0.0000 O114 -0.0002 0.0002 -0.0000 -0.0037 0.0037 -0.0000 O115 -0.0003 0.0002 -0.0000 -0.0060 0.0038 -0.0001 O116 -0.0003 -0.0002 -0.0000 -0.0060 -0.0038 -0.0001 O117 -0.0003 0.0002 -0.0000 -0.0060 0.0038 -0.0001 O118 -0.0003 -0.0002 -0.0000 -0.0060 -0.0038 -0.0001 O119 0.0003 0.0002 0.0000 0.0052 0.0031 0.0005 O120 0.0003 -0.0002 0.0000 0.0052 -0.0031 0.0005 O121 0.0003 0.0002 0.0000 0.0052 0.0031 0.0005 O122 0.0003 -0.0002 0.0000 0.0052 -0.0031 0.0005 O123 0.0006 -0.0005 -0.0002 0.0129 -0.0088 -0.0057 O124 0.0006 0.0005 -0.0002 0.0129 0.0088 -0.0057 O125 0.0006 -0.0005 -0.0002 0.0129 -0.0088 -0.0057 O126 0.0006 0.0005 -0.0002 0.0129 0.0088 -0.0057 O127 -0.0003 0.0003 -0.0000 -0.0054 0.0047 -0.0002 O128 -0.0003 -0.0003 -0.0000 -0.0054 -0.0047 -0.0002 O129 -0.0003 0.0003 -0.0000 -0.0054 0.0047 -0.0002 O130 -0.0003 -0.0003 -0.0000 -0.0054 -0.0047 -0.0002 O131 -0.0003 -0.0000 -0.0000 -0.0053 -0.0001 -0.0007 O132 -0.0003 0.0000 -0.0000 -0.0053 0.0001 -0.0007 O133 -0.0003 -0.0000 -0.0000 -0.0053 -0.0001 -0.0007 O134 -0.0003 0.0000 -0.0000 -0.0053 0.0001 -0.0007 O135 0.0003 0.0005 -0.0003 0.0064 0.0076 -0.0087 O136 0.0003 -0.0005 -0.0003 0.0064 -0.0076 -0.0087 O137 0.0003 0.0005 -0.0003 0.0064 0.0076 -0.0087 O138 0.0003 -0.0005 -0.0003 0.0064 -0.0076 -0.0087 O139 0.0001 0.0000 -0.0001 0.0011 0.0000 -0.0022 O140 0.0001 0.0000 -0.0001 0.0011 -0.0000 -0.0022 H37 -0.0001 0.0000 0.0004 -0.0029 0.0000 0.0091 H38 -0.0001 0.0000 0.0004 -0.0029 0.0000 0.0091 H39 0.0004 0.0000 0.0007 0.0086 0.0000 0.0177 maximum gradient = 0.0197 H40 0.0004 0.0000 0.0007 0.0086 0.0000 0.0177 H41 -0.0005 0.0000 0.0001 -0.0109 0.0000 0.0032 H42 -0.0005 0.0000 0.0001 -0.0109 -0.0000 0.0032 H43 0.0003 0.0000 -0.0005 0.0066 -0.0000 -0.0121 H44 0.0003 0.0000 -0.0005 0.0066 -0.0000 -0.0121 H45 0.0003 0.0000 -0.0003 0.0054 0.0000 -0.0080 H46 0.0003 0.0000 -0.0003 0.0054 0.0000 -0.0080 H47 -0.0001 0.0000 0.0001 -0.0015 0.0000 0.0038 H48 -0.0001 0.0000 0.0001 -0.0015 0.0000 0.0038 H49 0.0004 0.0000 0.0001 0.0076 0.0000 0.0013 H50 0.0004 0.0000 0.0001 0.0076 0.0000 0.0013 H51 -0.0002 0.0000 -0.0000 -0.0041 0.0000 -0.0007 H52 -0.0002 0.0000 -0.0000 -0.0041 -0.0000 -0.0007 H53 -0.0003 0.0001 0.0001 -0.0053 0.0008 0.0017 H54 -0.0003 -0.0001 0.0001 -0.0053 -0.0008 0.0017 H55 -0.0003 0.0001 0.0001 -0.0053 0.0008 0.0017 H56 -0.0003 -0.0001 0.0001 -0.0053 -0.0008 0.0017 H57 -0.0001 -0.0004 -0.0001 -0.0010 -0.0072 -0.0024 H58 -0.0001 0.0004 -0.0001 -0.0010 0.0072 -0.0024 H59 -0.0001 -0.0004 -0.0001 -0.0010 -0.0072 -0.0024 H60 -0.0001 0.0004 -0.0001 -0.0010 0.0072 -0.0024 H61 -0.0001 0.0004 -0.0001 -0.0018 0.0060 -0.0016 H62 -0.0001 -0.0004 -0.0001 -0.0018 -0.0060 -0.0016 H63 -0.0001 0.0004 -0.0001 -0.0018 0.0060 -0.0016 H64 -0.0001 -0.0004 -0.0001 -0.0018 -0.0060 -0.0016 H65 0.0001 0.0002 -0.0000 0.0022 0.0035 -0.0010 H66 0.0001 -0.0002 -0.0000 0.0022 -0.0035 -0.0010 H67 0.0001 0.0002 -0.0000 0.0022 0.0035 -0.0010 H68 0.0001 -0.0002 -0.0000 0.0022 -0.0035 -0.0010 H69 0.0001 0.0005 -0.0000 0.0023 0.0076 -0.0005 H70 0.0001 -0.0005 -0.0000 0.0023 -0.0076 -0.0005 H71 0.0001 0.0005 -0.0000 0.0023 0.0076 -0.0005 H72 0.0001 -0.0005 -0.0000 0.0023 -0.0076 -0.0005 H73 -0.0001 0.0003 0.0000 -0.0011 0.0042 0.0008 H74 -0.0001 -0.0003 0.0000 -0.0011 -0.0042 0.0008 H75 -0.0001 0.0003 0.0000 -0.0011 0.0042 0.0008 H76 -0.0001 -0.0003 0.0000 -0.0011 -0.0042 0.0008 H77 -0.0000 0.0007 -0.0001 -0.0002 0.0116 -0.0027 H78 -0.0000 -0.0007 -0.0001 -0.0002 -0.0116 -0.0027 H79 -0.0000 0.0007 -0.0001 -0.0002 0.0116 -0.0027 H80 -0.0000 -0.0007 -0.0001 -0.0002 -0.0116 -0.0027 H81 -0.0002 -0.0002 -0.0002 -0.0044 -0.0025 -0.0043 H82 -0.0002 0.0002 -0.0002 -0.0044 0.0025 -0.0043 H83 -0.0002 -0.0002 -0.0002 -0.0044 -0.0025 -0.0043 H84 -0.0002 0.0002 -0.0002 -0.0044 0.0025 -0.0043 H85 -0.0002 0.0000 0.0004 -0.0045 0.0002 0.0113 H86 -0.0002 -0.0000 0.0004 -0.0045 -0.0002 0.0113 H87 -0.0002 0.0000 0.0004 -0.0045 0.0002 0.0113 H88 -0.0002 -0.0000 0.0004 -0.0045 -0.0002 0.0113 H89 0.0000 -0.0002 -0.0000 0.0004 -0.0037 -0.0009 H90 0.0000 0.0002 -0.0000 0.0004 0.0037 -0.0009 H91 0.0000 -0.0002 -0.0000 0.0004 -0.0037 -0.0009 H92 0.0000 0.0002 -0.0000 0.0004 0.0037 -0.0009 H93 -0.0005 0.0007 -0.0001 -0.0105 0.0111 -0.0016 H94 -0.0005 -0.0007 -0.0001 -0.0105 -0.0111 -0.0016 H95 -0.0005 0.0007 -0.0001 -0.0105 0.0111 -0.0016 H96 -0.0005 -0.0007 -0.0001 -0.0105 -0.0111 -0.0016 H97 0.0000 -0.0000 0.0001 0.0002 -0.0008 0.0030 H98 0.0000 0.0000 0.0001 0.0002 0.0008 0.0030 H99 0.0000 -0.0000 0.0001 0.0002 -0.0008 0.0030 H100 0.0000 0.0000 0.0001 0.0002 0.0008 0.0030 H101 0.0002 -0.0000 -0.0001 0.0038 -0.0003 -0.0022 H102 0.0002 0.0000 -0.0001 0.0038 0.0003 -0.0022 H103 0.0002 -0.0000 -0.0001 0.0038 -0.0003 -0.0022 H104 0.0002 0.0000 -0.0001 0.0038 0.0003 -0.0022 H105 0.0001 -0.0003 0.0000 0.0022 -0.0049 0.0012 H106 0.0001 0.0003 0.0000 0.0022 0.0049 0.0012 H107 0.0001 -0.0003 0.0000 0.0022 -0.0049 0.0012 H108 0.0001 0.0003 0.0000 0.0022 0.0049 0.0012 H109 0.0001 0.0001 0.0001 0.0021 0.0008 0.0013 H110 0.0001 -0.0001 0.0001 0.0021 -0.0008 0.0013 H111 0.0001 0.0001 0.0001 0.0021 0.0008 0.0013 H112 0.0001 -0.0001 0.0001 0.0021 -0.0008 0.0013 H113 -0.0002 -0.0001 0.0002 -0.0047 -0.0009 0.0059 H114 -0.0002 0.0001 0.0002 -0.0047 0.0009 0.0059 H115 -0.0002 -0.0001 0.0002 -0.0047 -0.0009 0.0059 H116 -0.0002 0.0001 0.0002 -0.0047 0.0009 0.0059 H117 0.0004 0.0000 0.0001 0.0088 0.0000 0.0015 H118 0.0004 0.0000 0.0001 0.0088 0.0000 0.0015 H121 0.0001 0.0000 0.0002 0.0010 -0.0000 0.0056 H122 0.0001 0.0000 0.0002 0.0010 0.0000 0.0056 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.017 5.981 0.169 8.167 K2 2.017 5.981 0.169 8.167 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 2.894 0.017 4.182 O2 1.270 2.894 0.017 4.182 O3 1.270 2.894 0.017 4.182 O4 1.270 2.894 0.017 4.182 O9 1.258 2.932 0.014 4.204 O10 1.258 2.932 0.014 4.204 O11 1.258 2.932 0.014 4.204 O12 1.258 2.932 0.014 4.204 O13 1.272 2.889 0.018 4.178 O14 1.272 2.889 0.018 4.178 O15 1.272 2.889 0.018 4.178 O16 1.272 2.889 0.018 4.178 O17 1.261 2.902 0.014 4.177 O18 1.261 2.902 0.014 4.177 O19 1.261 2.902 0.014 4.177 O20 1.261 2.902 0.014 4.177 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 0.157 H2 0.151 0.006 0.000 0.157 H3 0.156 0.006 0.000 0.163 H4 0.156 0.006 0.000 0.163 K7 2.036 6.026 0.239 8.301 K8 2.036 6.026 0.239 8.301 K9 2.042 6.030 0.243 8.316 K10 2.042 6.030 0.243 8.316 K11 2.003 5.954 0.134 8.091 K12 2.003 5.954 0.134 8.091 K15 2.052 6.052 0.271 8.375 K16 2.052 6.052 0.271 8.375 K17 2.052 6.052 0.271 8.375 K18 2.052 6.052 0.271 8.375 K19 2.032 6.006 0.209 8.247 K20 2.032 6.006 0.209 8.247 K21 2.032 6.006 0.209 8.247 K22 2.032 6.006 0.209 8.247 Mg5 0.258 0.410 0.283 0.951 Mg6 0.258 0.410 0.283 0.951 Mg7 0.270 0.417 0.283 0.970 Mg8 0.270 0.417 0.283 0.970 Mg9 0.268 0.412 0.272 0.952 Mg10 0.268 0.412 0.272 0.952 Mg11 0.268 0.412 0.272 0.952 Mg12 0.268 0.412 0.272 0.952 Mg13 0.277 0.400 0.255 0.932 Mg14 0.277 0.400 0.255 0.932 Mg15 0.277 0.400 0.255 0.932 Mg16 0.277 0.400 0.255 0.932 Mg17 0.252 0.352 0.221 0.825 Mg18 0.252 0.352 0.221 0.825 Mg19 0.252 0.352 0.221 0.825 Mg20 0.252 0.352 0.221 0.825 S5 1.053 1.909 0.824 3.786 S6 1.053 1.909 0.824 3.786 S7 1.053 1.909 0.824 3.786 S8 1.053 1.909 0.824 3.786 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 1.902 0.809 3.765 S14 1.053 1.902 0.809 3.765 S15 1.053 1.902 0.809 3.765 S16 1.053 1.902 0.809 3.765 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 4.174 Cl10 1.318 2.853 0.003 4.174 Cl11 1.317 2.853 0.003 4.173 Cl12 1.317 2.853 0.003 4.173 Cl13 1.318 2.841 0.002 4.161 Cl14 1.318 2.841 0.002 4.161 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 2.924 0.014 4.196 O40 1.258 2.924 0.014 4.196 O41 1.258 2.924 0.014 4.196 O42 1.258 2.924 0.014 4.196 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 2.898 0.017 4.186 O52 1.272 2.898 0.017 4.186 O53 1.272 2.898 0.017 4.186 O54 1.272 2.898 0.017 4.186 O55 1.282 2.889 0.021 4.191 O56 1.282 2.889 0.021 4.191 O57 1.282 2.889 0.021 4.191 O58 1.282 2.889 0.021 4.191 O59 1.269 2.893 0.016 4.178 O60 1.269 2.893 0.016 4.178 O61 1.269 2.893 0.016 4.178 O62 1.269 2.893 0.016 4.178 O63 1.261 2.937 0.016 4.214 O64 1.261 2.937 0.016 4.214 O65 1.261 2.937 0.016 4.214 O66 1.261 2.937 0.016 4.214 O67 1.260 2.943 0.016 4.220 O68 1.260 2.943 0.016 4.220 O69 1.260 2.943 0.016 4.220 O70 1.260 2.943 0.016 4.220 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 2.931 0.015 4.205 O88 1.259 2.931 0.015 4.205 O89 1.259 2.931 0.015 4.205 O90 1.259 2.931 0.015 4.205 O91 1.259 2.934 0.014 4.207 O92 1.259 2.934 0.014 4.207 O93 1.259 2.934 0.014 4.207 O94 1.259 2.934 0.014 4.207 O95 1.272 2.898 0.018 4.187 O96 1.272 2.898 0.018 4.187 O97 1.272 2.898 0.018 4.187 O98 1.272 2.898 0.018 4.187 O99 1.243 2.952 0.013 4.208 O100 1.243 2.952 0.013 4.208 O101 1.240 2.959 0.013 4.213 O102 1.240 2.959 0.013 4.213 O103 1.229 2.997 0.011 4.237 O104 1.229 2.997 0.011 4.237 O105 1.235 2.978 0.012 4.225 O106 1.235 2.978 0.012 4.225 O107 1.231 2.985 0.010 4.227 O108 1.231 2.985 0.010 4.227 O109 1.231 2.985 0.010 4.227 O110 1.231 2.985 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 2.971 0.011 4.219 O120 1.237 2.971 0.011 4.219 O121 1.237 2.971 0.011 4.219 O122 1.237 2.971 0.011 4.219 O123 1.231 2.992 0.010 4.233 O124 1.231 2.992 0.010 4.233 O125 1.231 2.992 0.010 4.233 O126 1.231 2.992 0.010 4.233 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 1.237 2.981 0.012 4.229 O132 1.237 2.981 0.012 4.229 O133 1.237 2.981 0.012 4.229 O134 1.237 2.981 0.012 4.229 O135 1.235 2.982 0.011 4.228 O136 1.235 2.982 0.011 4.228 O137 1.235 2.982 0.011 4.228 O138 1.235 2.982 0.011 4.228 O139 1.239 2.963 0.012 4.215 O140 1.239 2.963 0.012 4.215 H37 0.158 0.006 0.000 0.164 H38 0.158 0.006 0.000 0.164 H39 0.154 0.006 0.000 0.160 H40 0.154 0.006 0.000 0.160 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 0.147 H46 0.141 0.006 0.000 0.147 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 0.146 0.006 0.000 0.152 H58 0.146 0.006 0.000 0.152 H59 0.146 0.006 0.000 0.152 H60 0.146 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 0.154 H70 0.147 0.006 0.000 0.154 H71 0.147 0.006 0.000 0.154 H72 0.147 0.006 0.000 0.154 H73 0.132 0.006 0.000 0.137 H74 0.132 0.006 0.000 0.137 H75 0.132 0.006 0.000 0.137 H76 0.132 0.006 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 0.163 H82 0.157 0.006 0.000 0.163 H83 0.157 0.006 0.000 0.163 H84 0.157 0.006 0.000 0.163 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 0.152 H94 0.146 0.006 0.000 0.152 H95 0.146 0.006 0.000 0.152 H96 0.146 0.006 0.000 0.152 H97 0.146 0.006 0.000 0.152 H98 0.146 0.006 0.000 0.152 H99 0.146 0.006 0.000 0.152 H100 0.146 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 0.144 H114 0.138 0.006 0.000 0.144 H115 0.138 0.006 0.000 0.144 H116 0.138 0.006 0.000 0.144 H117 0.150 0.006 0.000 0.157 H118 0.150 0.006 0.000 0.157 H121 0.146 0.006 0.000 0.153 H122 0.146 0.006 0.000 0.153 Analysis of the electronic structure: The system is a semiconductor with a direct gap of 2.392 eV. The valence band (#560) maximum is located near (0.00 0.00 0.00), at -0.281 eV with respect to the Fermi level. The conduction band (#561) minimum is located near (0.00 0.00 0.00), at 2.111 eV with respect to the Fermi level. The center of the gap is located at 0.914951 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Mon 05 June 2023 at 01:07:30 CST after 52177 s (14:29:37) Entire job completed on Mon 05 June 2023 at 01:07:30 CST after 52180 s (14:29:40) and running 1 tasks.