[Thu May 25 08:36:07 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 2x1x1 mesh. This corresponds to actual k-spacings of 0.327 x 0.391 x 0.182 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: Mg PAW_PBE Mg 13Apr2007 S PAW_PBE S 06Sep2000 O PAW_PBE O 08Apr2002 H PAW_PBE H 15Jun2001 K sv PAW_PBE K_sv 06Sep2000 Cl PAW_PBE Cl 06Sep2000 There are 2 symmetry-unique k-points The plane wave cutoff is 700.00 eV VASP energy: -1367.171010 eV for K16Mg16S16Cl16O108H88 cell Non-dispersive: -1345.463140 eV Van der Waals: -21.707870 eV Initial VASP energy: -1367.110500 eV for K16Mg16S16Cl16O108H88 cell Relaxation energy: -0.060510 eV gained after 61 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)4 ----------------- ----------------- VASP Energy -341.792752 -1367.171010 eV = -32977.979 -131911.917 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 9.601830 b 16.055600 c 34.500000 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 5318.628390 Ang^3 Density: 1.221 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: -166.000 MPa = -1.660 kbar XX YY ZZ YZ XZ XY Stress: 78.950 168.382 250.350 -0.000 -18.977 -0.000 MPa = 0.790 1.684 2.503 -0.000 -0.190 -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 ----- -------- -------- -------- -------- -------- -------- Mg1 0.7392 0.5000 0.5253 0.7377 0.5000 0.5251 Mg2 0.2385 0.0000 0.5199 0.2348 0.0000 0.5191 Mg3 0.5098 0.2396 0.5228 0.5130 0.2370 0.5222 Mg4 0.5098 0.7604 0.5228 0.5130 0.7630 0.5222 S1 0.7564 0.3256 0.5740 0.7551 0.3261 0.5742 S2 0.7564 0.6744 0.5740 0.7551 0.6739 0.5742 S3 0.2475 0.1703 0.5728 0.2488 0.1699 0.5725 S4 0.2475 0.8297 0.5728 0.2488 0.8301 0.5725 O1 0.1791 0.2465 0.5553 0.1807 0.2469 0.5555 O2 0.1791 0.7535 0.5553 0.1807 0.7531 0.5555 O3 0.6772 0.2516 0.5581 0.6765 0.2521 0.5585 O4 0.6772 0.7484 0.5581 0.6765 0.7479 0.5585 O5 0.8976 0.3241 0.5558 0.8970 0.3244 0.5565 O6 0.8976 0.6759 0.5558 0.8970 0.6756 0.5565 O7 0.6812 0.4033 0.5597 0.6806 0.4036 0.5596 O8 0.6812 0.5967 0.5597 0.6806 0.5964 0.5596 O9 0.1736 0.0952 0.5547 0.1723 0.0956 0.5542 O10 0.1736 0.9048 0.5547 0.1723 0.9044 0.5542 O11 0.3951 0.1704 0.5595 0.3954 0.1686 0.5586 O12 0.3951 0.8296 0.5595 0.3954 0.8314 0.5586 O13 0.7639 0.3240 0.6158 0.7610 0.3250 0.6161 O14 0.7639 0.6760 0.6158 0.7610 0.6750 0.6161 O15 0.2350 0.1686 0.6144 0.2378 0.1673 0.6141 O16 0.2350 0.8314 0.6144 0.2378 0.8327 0.6141 O17 0.4339 0.0000 0.5435 0.4322 0.0000 0.5405 O18 0.4166 0.3513 0.5407 0.4170 0.3488 0.5396 O19 0.4166 0.6487 0.5407 0.4170 0.6512 0.5396 O20 0.9175 0.1450 0.5370 0.9195 0.1462 0.5384 O21 0.9175 0.8550 0.5370 0.9195 0.8538 0.5384 H1 0.4412 0.0000 0.5716 0.4455 0.0000 0.5684 H2 0.5279 0.0000 0.5333 0.5237 0.0000 0.5287 H5 0.3336 0.3346 0.5556 0.3345 0.3320 0.5547 H6 0.3336 0.6654 0.5556 0.3345 0.6680 0.5547 H7 0.4880 0.3768 0.5576 0.4879 0.3749 0.5565 H8 0.4880 0.6232 0.5576 0.4879 0.6251 0.5565 H9 0.8523 0.1620 0.5575 0.8650 0.1635 0.5611 H10 0.8523 0.8380 0.5575 0.8650 0.8365 0.5611 H11 0.0009 0.1169 0.5490 0.0073 0.1176 0.5480 H12 0.0009 0.8831 0.5490 0.0073 0.8824 0.5480 K1 0.8326 0.5000 0.0445 0.8356 0.5000 0.0440 K2 0.4669 0.5000 0.1176 0.4693 0.5000 0.1167 K3 0.5769 0.8189 0.1263 0.5755 0.8202 0.1266 K4 0.5769 0.1811 0.1263 0.5755 0.1798 0.1266 Mg5 0.9213 0.7570 0.0918 0.9211 0.7578 0.0918 Mg6 0.9213 0.2430 0.0918 0.9211 0.2422 0.0918 Mg7 0.1239 0.7543 0.2317 0.1228 0.7552 0.2320 Mg8 0.1239 0.2457 0.2317 0.1228 0.2448 0.2320 S5 0.8796 0.8321 0.1764 0.8787 0.8324 0.1766 S6 0.8796 0.1679 0.1764 0.8787 0.1676 0.1766 S7 0.3858 0.6708 0.1713 0.3860 0.6712 0.1708 S8 0.3858 0.3292 0.1713 0.3860 0.3288 0.1708 Cl4 0.1279 0.5000 0.0975 0.1295 0.5000 0.0978 Cl5 0.7765 0.5000 0.1441 0.7791 0.5000 0.1435 Cl6 0.2829 0.8804 0.1067 0.2806 0.8800 0.1068 Cl7 0.2829 0.1196 0.1067 0.2806 0.1200 0.1068 O22 0.4742 0.7372 0.1886 0.4741 0.7374 0.1885 O23 0.4742 0.2628 0.1886 0.4741 0.2626 0.1885 O24 0.9697 0.7620 0.1881 0.9691 0.7625 0.1883 O25 0.9697 0.2380 0.1881 0.9691 0.2375 0.1883 O26 0.7364 0.8214 0.1901 0.7356 0.8217 0.1903 O27 0.7364 0.1786 0.1901 0.7356 0.1783 0.1903 O28 0.9414 0.9130 0.1889 0.9402 0.9134 0.1891 O29 0.9414 0.0870 0.1889 0.9402 0.0866 0.1891 O30 0.4291 0.5880 0.1864 0.4289 0.5881 0.1857 O31 0.4291 0.4120 0.1864 0.4289 0.4119 0.1857 O32 0.2361 0.6892 0.1803 0.2362 0.6896 0.1796 O33 0.2361 0.3108 0.1803 0.2362 0.3104 0.1796 O34 0.8752 0.8366 0.1323 0.8742 0.8370 0.1325 O35 0.8752 0.1634 0.1323 0.8742 0.1630 0.1325 O36 0.4063 0.6707 0.1284 0.4076 0.6715 0.1279 O37 0.4063 0.3293 0.1284 0.4076 0.3285 0.1279 O38 0.1782 0.5000 0.2025 0.1770 0.5000 0.2017 O39 0.8074 0.6528 0.0938 0.8104 0.6524 0.0927 O40 0.8074 0.3472 0.0938 0.8104 0.3476 0.0927 O41 0.2109 0.8629 0.2071 0.2095 0.8635 0.2070 O42 0.2109 0.1371 0.2071 0.2095 0.1365 0.2070 O43 0.7355 0.6438 0.2122 0.7334 0.6438 0.2118 O44 0.7355 0.3562 0.2122 0.7334 0.3562 0.2118 O45 0.0795 0.6876 0.1153 0.0793 0.6885 0.1153 O46 0.0795 0.3124 0.1153 0.0793 0.3115 0.1153 O47 0.2879 0.5000 0.0202 0.2872 0.5000 0.0204 H15 0.1611 0.5000 0.1747 0.1604 0.5000 0.1739 H16 0.0874 0.5000 0.2152 0.0863 0.5000 0.2144 H17 0.7193 0.6469 0.0780 0.7213 0.6467 0.0772 H18 0.7193 0.3531 0.0780 0.7213 0.3533 0.0772 H19 0.8062 0.6084 0.1141 0.8087 0.6086 0.1133 H20 0.8062 0.3916 0.1141 0.8087 0.3914 0.1133 H21 0.2675 0.8490 0.1845 0.2648 0.8490 0.1842 H22 0.2675 0.1510 0.1845 0.2648 0.1510 0.1842 H23 0.1273 0.8919 0.1975 0.1257 0.8926 0.1975 H24 0.1273 0.1081 0.1975 0.1257 0.1074 0.1975 H25 0.8362 0.6527 0.2126 0.8346 0.6501 0.2112 H26 0.8362 0.3473 0.2126 0.8346 0.3499 0.2112 H27 0.7158 0.6028 0.1920 0.7081 0.6027 0.1922 H28 0.7158 0.3972 0.1920 0.7081 0.3973 0.1922 H29 0.0764 0.6261 0.1132 0.0750 0.6271 0.1133 H30 0.0764 0.3739 0.1132 0.0750 0.3729 0.1133 H31 0.1313 0.6978 0.1403 0.1325 0.6983 0.1401 H32 0.1313 0.3022 0.1403 0.1325 0.3017 0.1401 H33 0.2553 0.5000 0.0473 0.2552 0.5000 0.0476 H34 0.3897 0.5000 0.0207 0.3891 0.5000 0.0207 K5 0.9998 0.0000 0.1178 0.9983 0.0000 0.1179 K6 0.7367 0.0000 0.3437 0.7371 0.0000 0.3442 K7 0.8775 0.5000 0.4131 0.8796 0.5000 0.4131 K8 0.3508 0.0000 0.4098 0.3514 0.0000 0.4096 K9 0.3550 0.0000 0.0363 0.3538 0.0000 0.0369 K10 0.2478 0.5000 0.3386 0.2495 0.5000 0.3382 K11 0.4612 0.3112 0.4129 0.4610 0.3108 0.4129 K12 0.4612 0.6888 0.4129 0.4610 0.6892 0.4129 K13 0.2871 0.3134 0.0583 0.2865 0.3148 0.0582 K14 0.2871 0.6866 0.0583 0.2865 0.6852 0.0582 K15 0.1703 0.8009 0.3487 0.1696 0.8006 0.3486 K16 0.1703 0.1991 0.3487 0.1696 0.1994 0.3486 Mg9 0.8802 0.0000 0.2334 0.8800 0.0000 0.2338 Mg10 0.3810 0.5000 0.2295 0.3801 0.5000 0.2286 Mg11 0.8100 0.2549 0.3789 0.8097 0.2545 0.3789 Mg12 0.8100 0.7451 0.3789 0.8097 0.7455 0.3789 Mg13 0.0171 0.2573 0.5193 0.0178 0.2590 0.5198 Mg14 0.0171 0.7427 0.5193 0.0178 0.7410 0.5198 Mg15 0.6187 0.7457 0.2333 0.6187 0.7458 0.2333 Mg16 0.6187 0.2543 0.2333 0.6187 0.2542 0.2333 S9 0.7614 0.3317 0.4648 0.7622 0.3316 0.4648 S10 0.7614 0.6683 0.4648 0.7622 0.6684 0.4648 S11 0.8695 0.8278 0.2859 0.8685 0.8278 0.2863 S12 0.8695 0.1722 0.2859 0.8685 0.1722 0.2863 S13 0.2664 0.1710 0.4612 0.2644 0.1707 0.4606 S14 0.2664 0.8290 0.4612 0.2644 0.8293 0.4606 S15 0.3633 0.6703 0.2840 0.3632 0.6700 0.2834 S16 0.3633 0.3297 0.2840 0.3632 0.3300 0.2834 Cl8 0.0190 0.0000 0.3921 0.0177 0.0000 0.3928 Cl9 0.6740 0.0000 0.0563 0.6732 0.0000 0.0574 Cl10 0.5865 0.5000 0.3456 0.5885 0.5000 0.3448 Cl11 0.6643 0.0000 0.4334 0.6660 0.0000 0.4342 Cl12 0.0413 0.0000 0.0275 0.0411 0.0000 0.0275 Cl13 0.9335 0.5000 0.3005 0.9357 0.5000 0.3001 Cl14 0.1613 0.3879 0.4079 0.1614 0.3879 0.4074 Cl15 0.1613 0.6121 0.4079 0.1614 0.6121 0.4074 Cl16 0.5838 0.3683 0.0374 0.5837 0.3693 0.0373 Cl17 0.5838 0.6317 0.0374 0.5837 0.6307 0.0373 Cl18 0.4582 0.8877 0.3313 0.4583 0.8877 0.3313 Cl19 0.4582 0.1123 0.3313 0.4583 0.1123 0.3313 O48 0.3632 0.2334 0.4779 0.3669 0.2299 0.4772 O49 0.3632 0.7666 0.4779 0.3669 0.7701 0.4772 O50 0.2848 0.7413 0.2669 0.2856 0.7415 0.2664 O51 0.2848 0.2587 0.2669 0.2856 0.2585 0.2664 O52 0.8572 0.2642 0.4759 0.8598 0.2653 0.4761 O53 0.8572 0.7358 0.4759 0.8598 0.7347 0.4761 O54 0.7841 0.7585 0.2700 0.7836 0.7584 0.2703 O55 0.7841 0.2415 0.2700 0.7836 0.2416 0.2703 O56 0.6182 0.3155 0.4775 0.6191 0.3140 0.4773 O57 0.6182 0.6845 0.4775 0.6191 0.6860 0.4773 O58 0.0156 0.8177 0.2725 0.0151 0.8179 0.2732 O59 0.0156 0.1823 0.2725 0.0151 0.1821 0.2732 O60 0.8126 0.4143 0.4792 0.8111 0.4146 0.4793 O61 0.8126 0.5857 0.4792 0.8111 0.5854 0.4793 O62 0.8130 0.9093 0.2703 0.8124 0.9092 0.2705 O63 0.8130 0.0907 0.2703 0.8124 0.0908 0.2705 O64 0.2990 0.0864 0.4761 0.2898 0.0851 0.4751 O65 0.2990 0.9136 0.4761 0.2898 0.9149 0.4751 O66 0.3068 0.5907 0.2657 0.3065 0.5907 0.2648 O67 0.3068 0.4093 0.2657 0.3065 0.4093 0.2648 O68 0.1190 0.1951 0.4706 0.1194 0.1990 0.4704 O69 0.1190 0.8049 0.4706 0.1194 0.8010 0.4704 O70 0.5129 0.6791 0.2732 0.5130 0.6787 0.2729 O71 0.5129 0.3209 0.2732 0.5130 0.3213 0.2729 O72 0.7614 0.3388 0.4206 0.7627 0.3388 0.4207 O73 0.7614 0.6612 0.4206 0.7627 0.6612 0.4207 O76 0.8626 0.8310 0.3284 0.8605 0.8316 0.3287 O77 0.8626 0.1690 0.3284 0.8605 0.1684 0.3287 O78 0.2841 0.1698 0.4182 0.2810 0.1700 0.4175 O79 0.2841 0.8302 0.4182 0.2810 0.8300 0.4175 O82 0.3450 0.6657 0.3258 0.3439 0.6651 0.3252 O83 0.3450 0.3343 0.3258 0.3439 0.3349 0.3252 O84 0.0417 0.0000 0.4923 0.0329 0.0000 0.4937 O85 0.5709 0.5000 0.2558 0.5700 0.5000 0.2551 O86 0.6828 0.0000 0.2089 0.6818 0.0000 0.2095 O87 0.0795 0.0000 0.2501 0.0794 0.0000 0.2510 O88 0.5474 0.5000 0.5001 0.5453 0.5000 0.5000 O89 0.9395 0.5000 0.5473 0.9383 0.5000 0.5474 O90 0.6577 0.1711 0.3934 0.6563 0.1714 0.3938 O91 0.6577 0.8289 0.3934 0.6563 0.8286 0.3938 O92 0.0590 0.1837 0.0567 0.0582 0.1839 0.0561 O93 0.0590 0.8163 0.0567 0.0582 0.8161 0.0561 O94 0.9561 0.6682 0.3516 0.9555 0.6687 0.3512 O95 0.9561 0.3318 0.3516 0.9555 0.3313 0.3512 O96 0.0860 0.3750 0.4986 0.0867 0.3763 0.4986 O97 0.0860 0.6250 0.4986 0.0867 0.6237 0.4986 O98 0.5450 0.8620 0.2492 0.5448 0.8617 0.2491 O99 0.5450 0.1380 0.2492 0.5448 0.1383 0.2491 O100 0.6220 0.1355 0.5014 0.6338 0.1326 0.5039 O101 0.6220 0.8645 0.5014 0.6338 0.8674 0.5039 O102 0.0471 0.6368 0.2447 0.0465 0.6372 0.2441 O103 0.0471 0.3632 0.2447 0.0465 0.3628 0.2441 O104 0.9625 0.1889 0.4056 0.9617 0.1889 0.4058 O105 0.9625 0.8111 0.4056 0.9617 0.8111 0.4058 O106 0.7567 0.1974 0.0569 0.7543 0.1964 0.0575 O107 0.7567 0.8026 0.0569 0.7543 0.8036 0.0575 O108 0.6595 0.6870 0.3452 0.6583 0.6872 0.3456 O109 0.6595 0.3130 0.3452 0.6583 0.3128 0.3456 O110 0.5589 0.0000 0.1373 0.5552 0.0000 0.1382 O111 0.1742 0.0000 0.3180 0.1736 0.0000 0.3189 O112 0.4463 0.5000 0.4262 0.4478 0.5000 0.4254 H35 0.0278 0.0000 0.4643 0.0166 0.0000 0.4658 H36 0.5737 0.5000 0.2847 0.5729 0.5000 0.2840 H37 0.9505 0.0000 0.5045 0.9431 0.0000 0.5066 H38 0.6680 0.5000 0.2480 0.6671 0.5000 0.2473 H39 0.6487 0.0000 0.1820 0.6471 0.0000 0.1826 H40 0.1118 0.0000 0.2786 0.1116 0.0000 0.2795 H41 0.5177 0.5000 0.4728 0.5160 0.5000 0.4727 H42 0.9439 0.5000 0.5755 0.9416 0.5000 0.5756 H43 0.5990 0.0000 0.2248 0.5983 0.0000 0.2255 H44 0.1656 0.0000 0.2355 0.1655 0.0000 0.2363 H45 0.4635 0.5000 0.5158 0.4612 0.5000 0.5156 H46 0.0346 0.5000 0.5378 0.0339 0.5000 0.5382 H47 0.5865 0.1550 0.3737 0.5857 0.1549 0.3741 H48 0.5865 0.8450 0.3737 0.5857 0.8451 0.3741 H49 0.1377 0.1616 0.0734 0.1370 0.1621 0.0729 H50 0.1377 0.8384 0.0734 0.1370 0.8379 0.0729 H51 0.0280 0.6466 0.3708 0.0276 0.6468 0.3703 H52 0.0280 0.3534 0.3708 0.0276 0.3532 0.3703 H53 0.6680 0.1222 0.4108 0.6666 0.1231 0.4114 H54 0.6680 0.8778 0.4108 0.6666 0.8769 0.4114 H55 0.0329 0.1334 0.0412 0.0323 0.1335 0.0408 H56 0.0329 0.8666 0.0412 0.0323 0.8665 0.0408 H57 0.9278 0.6202 0.3358 0.9272 0.6209 0.3353 H58 0.9278 0.3798 0.3358 0.9272 0.3791 0.3353 H59 0.1312 0.3709 0.4732 0.1317 0.3715 0.4731 H60 0.1312 0.6291 0.4732 0.1317 0.6285 0.4731 H61 0.4927 0.8634 0.2744 0.4924 0.8630 0.2742 H62 0.4927 0.1366 0.2744 0.4924 0.1370 0.2742 H63 0.9935 0.3997 0.4933 0.9940 0.4005 0.4931 H64 0.9935 0.6003 0.4933 0.9940 0.5995 0.4931 H65 0.6344 0.8888 0.2564 0.6341 0.8883 0.2564 H66 0.6344 0.1112 0.2564 0.6341 0.1117 0.2564 H67 0.7227 0.1453 0.5020 0.7328 0.1411 0.5101 H68 0.7227 0.8547 0.5020 0.7328 0.8589 0.5101 H69 0.9841 0.6191 0.2657 0.9840 0.6200 0.2653 H70 0.9841 0.3809 0.2657 0.9840 0.3800 0.2653 H71 0.6031 0.1000 0.4790 0.6300 0.0989 0.4804 H72 0.6031 0.9000 0.4790 0.6300 0.9011 0.4804 H73 0.1368 0.6085 0.2515 0.1360 0.6087 0.2508 H74 0.1368 0.3915 0.2515 0.1360 0.3913 0.2508 H75 0.9675 0.1278 0.4027 0.9677 0.1278 0.4032 H76 0.9675 0.8722 0.4027 0.9677 0.8722 0.4032 H77 0.7418 0.1385 0.0495 0.7390 0.1375 0.0501 H78 0.7418 0.8615 0.0495 0.7390 0.8625 0.0501 H79 0.6456 0.6260 0.3469 0.6454 0.6260 0.3470 H80 0.6456 0.3740 0.3469 0.6454 0.3740 0.3470 H81 0.0100 0.2003 0.4310 0.0091 0.2013 0.4312 H82 0.0100 0.7997 0.4310 0.0091 0.7987 0.4312 H83 0.7007 0.2340 0.0401 0.6984 0.2331 0.0407 H84 0.7007 0.7660 0.0401 0.6984 0.7669 0.0407 H85 0.6235 0.7019 0.3196 0.6225 0.7026 0.3201 H86 0.6235 0.2981 0.3196 0.6225 0.2974 0.3201 H87 0.5953 0.0000 0.1101 0.5917 0.0000 0.1111 H88 0.1256 0.0000 0.3437 0.1251 0.0000 0.3447 H89 0.4851 0.5000 0.3998 0.4879 0.5000 0.3991 H90 0.4573 0.0000 0.1350 0.4537 0.0000 0.1359 H91 0.2755 0.0000 0.3218 0.2749 0.0000 0.3226 H92 0.3446 0.5000 0.4240 0.3461 0.5000 0.4228 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- Mg1 -0.0000 0.0000 -0.0002 -0.0004 0.0000 -0.0071 Mg2 -0.0005 0.0000 0.0004 -0.0043 0.0000 0.0145 Mg3 -0.0009 0.0007 0.0002 -0.0085 0.0120 0.0079 Mg4 -0.0009 -0.0007 0.0002 -0.0085 -0.0120 0.0079 S1 0.0015 0.0001 0.0000 0.0147 0.0021 0.0012 S2 0.0015 -0.0001 0.0000 0.0147 -0.0021 0.0012 S3 0.0001 0.0004 0.0003 0.0008 0.0062 0.0112 S4 0.0001 -0.0004 0.0003 0.0008 -0.0062 0.0112 O1 0.0001 0.0006 -0.0003 0.0008 0.0090 -0.0107 O2 0.0001 -0.0006 -0.0003 0.0008 -0.0090 -0.0107 O3 -0.0009 -0.0009 0.0001 -0.0088 -0.0152 0.0030 O4 -0.0009 0.0009 0.0001 -0.0088 0.0152 0.0030 O5 0.0001 0.0002 -0.0001 0.0014 0.0029 -0.0027 O6 0.0001 -0.0002 -0.0001 0.0014 -0.0029 -0.0027 O7 -0.0002 0.0005 -0.0001 -0.0019 0.0080 -0.0020 O8 -0.0002 -0.0005 -0.0001 -0.0019 -0.0080 -0.0020 O9 -0.0002 -0.0009 -0.0003 -0.0022 -0.0138 -0.0087 O10 -0.0002 0.0009 -0.0003 -0.0022 0.0138 -0.0087 O11 0.0007 0.0000 -0.0001 0.0065 0.0006 -0.0049 O12 0.0007 -0.0000 -0.0001 0.0065 -0.0006 -0.0049 O13 0.0007 0.0005 0.0001 0.0067 0.0076 0.0020 O14 0.0007 -0.0005 0.0001 0.0067 -0.0076 0.0020 O15 -0.0011 0.0000 0.0001 -0.0105 0.0008 0.0023 O16 -0.0011 -0.0000 0.0001 -0.0105 -0.0008 0.0023 O17 0.0002 0.0000 -0.0003 0.0023 0.0000 -0.0099 O18 0.0006 -0.0001 -0.0001 0.0058 -0.0020 -0.0026 O19 0.0006 0.0001 -0.0001 0.0058 0.0020 -0.0026 O20 0.0008 0.0005 0.0001 0.0073 0.0076 0.0033 O21 0.0008 -0.0005 0.0001 0.0073 -0.0076 0.0033 H1 0.0009 0.0000 -0.0001 0.0083 0.0000 -0.0018 H2 -0.0001 0.0000 0.0002 -0.0009 0.0000 0.0065 H5 -0.0006 -0.0003 -0.0003 -0.0053 -0.0046 -0.0102 H6 -0.0006 0.0003 -0.0003 -0.0053 0.0046 -0.0102 H7 0.0001 -0.0002 -0.0002 0.0005 -0.0025 -0.0070 H8 0.0001 0.0002 -0.0002 0.0005 0.0025 -0.0070 H9 0.0002 0.0003 -0.0000 0.0019 0.0049 -0.0005 H10 0.0002 -0.0003 -0.0000 0.0019 -0.0049 -0.0005 H11 -0.0004 -0.0004 0.0002 -0.0037 -0.0070 0.0069 H12 -0.0004 0.0004 0.0002 -0.0037 0.0070 0.0069 K1 0.0005 0.0000 -0.0003 0.0050 0.0000 -0.0118 K2 0.0004 0.0000 0.0001 0.0039 0.0000 0.0038 K3 0.0002 -0.0001 -0.0000 0.0015 -0.0021 -0.0011 K4 0.0002 0.0001 -0.0000 0.0015 0.0021 -0.0011 Mg5 -0.0004 -0.0006 -0.0002 -0.0039 -0.0098 -0.0052 Mg6 -0.0004 0.0006 -0.0002 -0.0039 0.0098 -0.0052 Mg7 -0.0002 -0.0002 -0.0002 -0.0021 -0.0037 -0.0066 Mg8 -0.0002 0.0002 -0.0002 -0.0021 0.0037 -0.0066 S5 -0.0006 -0.0000 0.0002 -0.0054 -0.0007 0.0055 S6 -0.0006 0.0000 0.0002 -0.0054 0.0007 0.0055 S7 0.0004 0.0001 0.0000 0.0035 0.0012 0.0014 S8 0.0004 -0.0001 0.0000 0.0035 -0.0012 0.0014 Cl4 -0.0004 0.0000 -0.0000 -0.0042 0.0000 -0.0004 Cl5 -0.0002 0.0000 -0.0002 -0.0016 0.0000 -0.0061 Cl6 0.0001 0.0002 0.0000 0.0009 0.0029 0.0000 Cl7 0.0001 -0.0002 0.0000 0.0009 -0.0029 0.0000 O22 -0.0004 0.0003 0.0001 -0.0038 0.0047 0.0038 O23 -0.0004 -0.0003 0.0001 -0.0038 -0.0047 0.0038 O24 0.0010 -0.0004 0.0001 0.0099 -0.0057 0.0025 O25 0.0010 0.0004 0.0001 0.0099 0.0057 0.0025 O26 -0.0003 0.0003 -0.0002 -0.0028 0.0046 -0.0071 O27 -0.0003 -0.0003 -0.0002 -0.0028 -0.0046 -0.0071 O28 -0.0004 0.0004 -0.0000 -0.0041 0.0058 -0.0012 O29 -0.0004 -0.0004 -0.0000 -0.0041 -0.0058 -0.0012 O30 -0.0009 -0.0001 0.0002 -0.0085 -0.0016 0.0055 O31 -0.0009 0.0001 0.0002 -0.0085 0.0016 0.0055 O32 0.0012 -0.0004 -0.0002 0.0115 -0.0070 -0.0056 O33 0.0012 0.0004 -0.0002 0.0115 0.0070 -0.0056 O34 -0.0008 0.0003 0.0001 -0.0075 0.0045 0.0038 O35 -0.0008 -0.0003 0.0001 -0.0075 -0.0045 0.0038 O36 -0.0007 0.0005 -0.0000 -0.0071 0.0083 -0.0015 O37 -0.0007 -0.0005 -0.0000 -0.0071 -0.0083 -0.0015 O38 0.0004 0.0000 0.0003 0.0036 0.0000 0.0102 O39 0.0010 -0.0001 -0.0001 0.0094 -0.0013 -0.0034 O40 0.0010 0.0001 -0.0001 0.0094 0.0013 -0.0034 O41 -0.0003 0.0002 -0.0001 -0.0027 0.0028 -0.0042 O42 -0.0003 -0.0002 -0.0001 -0.0027 -0.0028 -0.0042 O43 0.0002 -0.0002 0.0000 0.0023 -0.0032 0.0011 O44 0.0002 0.0002 0.0000 0.0023 0.0032 0.0011 O45 0.0006 -0.0004 0.0001 0.0058 -0.0067 0.0020 O46 0.0006 0.0004 0.0001 0.0058 0.0067 0.0020 O47 0.0003 0.0000 -0.0001 0.0024 0.0000 -0.0028 H15 -0.0006 0.0000 -0.0000 -0.0054 0.0000 -0.0004 H16 0.0011 0.0000 -0.0003 0.0104 0.0000 -0.0090 H17 0.0004 -0.0002 0.0002 0.0042 -0.0025 0.0066 H18 0.0004 0.0002 0.0002 0.0042 0.0025 0.0066 H19 -0.0012 -0.0001 -0.0000 -0.0114 -0.0016 -0.0010 H20 -0.0012 0.0001 -0.0000 -0.0114 0.0016 -0.0010 H21 -0.0002 0.0001 0.0001 -0.0019 0.0019 0.0031 H22 -0.0002 -0.0001 0.0001 -0.0019 -0.0019 0.0031 H23 0.0007 0.0001 0.0000 0.0069 0.0010 0.0011 H24 0.0007 -0.0001 0.0000 0.0069 -0.0010 0.0011 H25 -0.0000 0.0007 0.0002 -0.0003 0.0108 0.0075 H26 -0.0000 -0.0007 0.0002 -0.0003 -0.0108 0.0075 H27 0.0001 0.0002 -0.0001 0.0010 0.0035 -0.0028 H28 0.0001 -0.0002 -0.0001 0.0010 -0.0035 -0.0028 H29 -0.0002 -0.0003 -0.0003 -0.0023 -0.0055 -0.0102 H30 -0.0002 0.0003 -0.0003 -0.0023 0.0055 -0.0102 H31 0.0002 0.0004 0.0002 0.0015 0.0071 0.0060 H32 0.0002 -0.0004 0.0002 0.0015 -0.0071 0.0060 H33 -0.0001 0.0000 0.0000 -0.0005 0.0000 0.0003 H34 -0.0003 0.0000 -0.0000 -0.0025 0.0000 -0.0006 K5 -0.0001 0.0000 -0.0001 -0.0014 0.0000 -0.0050 K6 -0.0004 0.0000 -0.0001 -0.0039 0.0000 -0.0034 K7 -0.0008 0.0000 0.0000 -0.0076 0.0000 0.0009 K8 0.0005 0.0000 0.0001 0.0048 0.0000 0.0047 K9 -0.0001 0.0000 -0.0001 -0.0012 0.0000 -0.0023 K10 -0.0002 0.0000 0.0001 -0.0023 0.0000 0.0049 K11 0.0002 0.0001 0.0002 0.0023 0.0018 0.0070 K12 0.0002 -0.0001 0.0002 0.0023 -0.0018 0.0070 K13 -0.0004 -0.0003 0.0000 -0.0037 -0.0054 0.0011 K14 -0.0004 0.0003 0.0000 -0.0037 0.0054 0.0011 K15 -0.0001 0.0001 -0.0000 -0.0008 0.0017 -0.0003 K16 -0.0001 -0.0001 -0.0000 -0.0008 -0.0017 -0.0003 Mg9 -0.0003 0.0000 0.0002 -0.0026 0.0000 0.0085 Mg10 -0.0010 0.0000 0.0001 -0.0099 0.0000 0.0050 Mg11 -0.0005 0.0006 0.0003 -0.0044 0.0093 0.0098 Mg12 -0.0005 -0.0006 0.0003 -0.0044 -0.0093 0.0098 Mg13 -0.0002 0.0005 -0.0000 -0.0018 0.0080 -0.0007 Mg14 -0.0002 -0.0005 -0.0000 -0.0018 -0.0080 -0.0007 Mg15 -0.0002 -0.0005 -0.0001 -0.0019 -0.0077 -0.0019 Mg16 -0.0002 0.0005 -0.0001 -0.0019 0.0077 -0.0019 S9 0.0009 -0.0001 -0.0001 0.0083 -0.0014 -0.0026 S10 0.0009 0.0001 -0.0001 0.0083 0.0014 -0.0026 S11 -0.0004 0.0007 0.0001 -0.0043 0.0106 0.0023 S12 -0.0004 -0.0007 0.0001 -0.0043 -0.0106 0.0023 S13 0.0002 0.0002 0.0000 0.0017 0.0034 0.0009 S14 0.0002 -0.0002 0.0000 0.0017 -0.0034 0.0009 S15 -0.0006 0.0006 0.0001 -0.0057 0.0091 0.0043 S16 -0.0006 -0.0006 0.0001 -0.0057 -0.0091 0.0043 Cl8 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 Cl9 -0.0006 0.0000 0.0000 -0.0059 0.0000 0.0006 Cl10 -0.0004 0.0000 0.0002 -0.0041 0.0000 0.0058 Cl11 0.0006 0.0000 -0.0000 0.0053 0.0000 -0.0013 Cl12 -0.0003 0.0000 0.0001 -0.0026 0.0000 0.0050 Cl13 -0.0006 0.0000 0.0000 -0.0057 0.0000 0.0006 Cl14 0.0000 0.0001 0.0000 0.0001 0.0018 0.0006 Cl15 0.0000 -0.0001 0.0000 0.0001 -0.0018 0.0006 Cl16 -0.0002 0.0000 -0.0001 -0.0016 0.0004 -0.0033 Cl17 -0.0002 -0.0000 -0.0001 -0.0016 -0.0004 -0.0033 Cl18 0.0003 -0.0002 -0.0001 0.0032 -0.0038 -0.0020 Cl19 0.0003 0.0002 -0.0001 0.0032 0.0038 -0.0020 O48 0.0011 -0.0008 -0.0000 0.0108 -0.0126 -0.0007 O49 0.0011 0.0008 -0.0000 0.0108 0.0126 -0.0007 O50 -0.0009 -0.0001 -0.0002 -0.0087 -0.0013 -0.0072 O51 -0.0009 0.0001 -0.0002 -0.0087 0.0013 -0.0072 O52 -0.0006 0.0007 0.0002 -0.0055 0.0105 0.0066 O53 -0.0006 -0.0007 0.0002 -0.0055 -0.0105 0.0066 O54 0.0004 -0.0009 -0.0001 0.0042 -0.0146 -0.0019 O55 0.0004 0.0009 -0.0001 0.0042 0.0146 -0.0019 O56 0.0007 -0.0004 -0.0003 0.0072 -0.0068 -0.0089 O57 0.0007 0.0004 -0.0003 0.0072 0.0068 -0.0089 O58 0.0008 -0.0003 -0.0002 0.0076 -0.0045 -0.0076 O59 0.0008 0.0003 -0.0002 0.0076 0.0045 -0.0076 O60 0.0006 -0.0010 0.0000 0.0053 -0.0156 0.0003 O61 0.0006 0.0010 0.0000 0.0053 0.0156 0.0003 O62 0.0002 0.0009 -0.0003 0.0015 0.0147 -0.0096 O63 0.0002 -0.0009 -0.0003 0.0015 -0.0147 -0.0096 O64 -0.0010 0.0009 -0.0002 -0.0100 0.0150 -0.0073 maximum gradient = 0.0194 O65 -0.0010 -0.0009 -0.0002 -0.0100 -0.0150 -0.0073 O66 -0.0001 -0.0002 -0.0000 -0.0009 -0.0034 -0.0005 O67 -0.0001 0.0002 -0.0000 -0.0009 0.0034 -0.0005 O68 0.0006 -0.0009 -0.0003 0.0061 -0.0151 -0.0099 O69 0.0006 0.0009 -0.0003 0.0061 0.0151 -0.0099 O70 0.0011 -0.0001 -0.0002 0.0104 -0.0014 -0.0077 O71 0.0011 0.0001 -0.0002 0.0104 0.0014 -0.0077 O72 -0.0006 0.0002 0.0000 -0.0061 0.0033 0.0005 O73 -0.0006 -0.0002 0.0000 -0.0061 -0.0033 0.0005 O76 0.0001 -0.0001 0.0003 0.0010 -0.0011 0.0113 O77 0.0001 0.0001 0.0003 0.0010 0.0011 0.0113 O78 0.0001 0.0002 0.0004 0.0014 0.0036 0.0133 O79 0.0001 -0.0002 0.0004 0.0014 -0.0036 0.0133 O82 0.0002 -0.0004 0.0004 0.0015 -0.0069 0.0154 O83 0.0002 0.0004 0.0004 0.0015 0.0069 0.0154 O84 0.0007 0.0000 0.0001 0.0068 0.0000 0.0031 O85 0.0001 0.0000 -0.0001 0.0010 0.0000 -0.0030 O86 0.0005 0.0000 0.0000 0.0044 0.0000 0.0017 O87 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0003 O88 0.0004 0.0000 -0.0002 0.0038 0.0000 -0.0069 O89 -0.0004 0.0000 0.0001 -0.0037 0.0000 0.0027 O90 0.0000 0.0000 -0.0002 0.0000 0.0002 -0.0057 O91 0.0000 -0.0000 -0.0002 0.0000 -0.0002 -0.0057 O92 0.0000 -0.0001 0.0000 0.0002 -0.0009 0.0010 O93 0.0000 0.0001 0.0000 0.0002 0.0009 0.0010 O94 0.0007 -0.0000 -0.0001 0.0071 -0.0004 -0.0047 O95 0.0007 0.0000 -0.0001 0.0071 0.0004 -0.0047 O96 0.0001 0.0006 -0.0000 0.0012 0.0102 -0.0004 O97 0.0001 -0.0006 -0.0000 0.0012 -0.0102 -0.0004 O98 -0.0002 0.0001 0.0003 -0.0017 0.0019 0.0094 O99 -0.0002 -0.0001 0.0003 -0.0017 -0.0019 0.0094 O100 0.0004 -0.0001 0.0005 0.0041 -0.0008 0.0158 O101 0.0004 0.0001 0.0005 0.0041 0.0008 0.0158 O102 -0.0003 -0.0001 -0.0001 -0.0031 -0.0014 -0.0044 O103 -0.0003 0.0001 -0.0001 -0.0031 0.0014 -0.0044 O104 0.0011 -0.0001 -0.0002 0.0103 -0.0012 -0.0055 O105 0.0011 0.0001 -0.0002 0.0103 0.0012 -0.0055 O106 -0.0000 -0.0001 -0.0002 -0.0003 -0.0023 -0.0055 O107 -0.0000 0.0001 -0.0002 -0.0003 0.0023 -0.0055 O108 -0.0005 0.0001 0.0001 -0.0044 0.0019 0.0048 O109 -0.0005 -0.0001 0.0001 -0.0044 -0.0019 0.0048 O110 0.0001 0.0000 0.0001 0.0007 0.0000 0.0019 O111 -0.0004 0.0000 0.0001 -0.0038 0.0000 0.0028 O112 -0.0000 0.0000 -0.0000 -0.0002 0.0000 -0.0004 H35 -0.0002 0.0000 0.0002 -0.0021 0.0000 0.0081 H36 0.0001 0.0000 -0.0001 0.0012 0.0000 -0.0022 H37 0.0004 0.0000 -0.0001 0.0040 0.0000 -0.0038 H38 0.0001 0.0000 0.0001 0.0005 0.0000 0.0023 H39 -0.0010 0.0000 0.0000 -0.0092 0.0000 0.0004 H40 -0.0005 0.0000 -0.0002 -0.0045 0.0000 -0.0074 H41 0.0003 0.0000 0.0000 0.0034 0.0000 0.0001 H42 0.0005 0.0000 0.0000 0.0043 0.0000 0.0001 H43 0.0001 0.0000 -0.0003 0.0005 0.0000 -0.0094 H44 -0.0001 0.0000 -0.0000 -0.0007 0.0000 -0.0012 H45 -0.0004 0.0000 0.0000 -0.0041 0.0000 0.0002 H46 -0.0006 0.0000 0.0000 -0.0059 0.0000 0.0016 H47 -0.0003 -0.0001 -0.0000 -0.0032 -0.0020 -0.0005 H48 -0.0003 0.0001 -0.0000 -0.0032 0.0020 -0.0005 H49 -0.0000 0.0002 0.0000 -0.0005 0.0027 0.0009 H50 -0.0000 -0.0002 0.0000 -0.0005 -0.0027 0.0009 H51 -0.0002 -0.0004 0.0002 -0.0023 -0.0072 0.0070 H52 -0.0002 0.0004 0.0002 -0.0023 0.0072 0.0070 H53 0.0003 0.0000 -0.0001 0.0030 0.0003 -0.0033 H54 0.0003 -0.0000 -0.0001 0.0030 -0.0003 -0.0033 H55 -0.0006 -0.0001 -0.0001 -0.0053 -0.0013 -0.0024 H56 -0.0006 0.0001 -0.0001 -0.0053 0.0013 -0.0024 H57 0.0001 -0.0003 0.0001 0.0011 -0.0051 0.0041 H58 0.0001 0.0003 0.0001 0.0011 0.0051 0.0041 H59 -0.0002 0.0000 0.0001 -0.0021 0.0003 0.0047 H60 -0.0002 -0.0000 0.0001 -0.0021 -0.0003 0.0047 H61 -0.0012 -0.0003 -0.0001 -0.0118 -0.0047 -0.0025 H62 -0.0012 0.0003 -0.0001 -0.0118 0.0047 -0.0025 H63 -0.0002 0.0002 0.0002 -0.0019 0.0028 0.0065 H64 -0.0002 -0.0002 0.0002 -0.0019 -0.0028 0.0065 H65 0.0010 0.0001 -0.0001 0.0097 0.0015 -0.0030 H66 0.0010 -0.0001 -0.0001 0.0097 -0.0015 -0.0030 H67 0.0005 0.0001 0.0000 0.0044 0.0009 0.0003 H68 0.0005 -0.0001 0.0000 0.0044 -0.0009 0.0003 H69 0.0000 -0.0005 -0.0000 0.0004 -0.0077 -0.0004 H70 0.0000 0.0005 -0.0000 0.0004 0.0077 -0.0004 H71 0.0002 -0.0002 0.0000 0.0015 -0.0026 0.0008 H72 0.0002 0.0002 0.0000 0.0015 0.0026 0.0008 H73 -0.0002 0.0003 0.0001 -0.0019 0.0046 0.0024 H74 -0.0002 -0.0003 0.0001 -0.0019 -0.0046 0.0024 H75 -0.0001 -0.0003 -0.0000 -0.0012 -0.0054 -0.0002 H76 -0.0001 0.0003 -0.0000 -0.0012 0.0054 -0.0002 H77 -0.0000 0.0003 -0.0001 -0.0004 0.0050 -0.0027 H78 -0.0000 -0.0003 -0.0001 -0.0004 -0.0050 -0.0027 H79 -0.0001 0.0003 -0.0001 -0.0008 0.0042 -0.0048 H80 -0.0001 -0.0003 -0.0001 -0.0008 -0.0042 -0.0048 H81 -0.0005 0.0005 0.0000 -0.0051 0.0085 0.0006 H82 -0.0005 -0.0005 0.0000 -0.0051 -0.0085 0.0006 H83 0.0005 -0.0005 0.0001 0.0044 -0.0076 0.0033 H84 0.0005 0.0005 0.0001 0.0044 0.0076 0.0033 H85 -0.0001 -0.0002 -0.0000 -0.0011 -0.0035 -0.0006 H86 -0.0001 0.0002 -0.0000 -0.0011 0.0035 -0.0006 H87 -0.0001 0.0000 -0.0001 -0.0010 0.0000 -0.0035 H88 -0.0008 0.0000 -0.0002 -0.0072 0.0000 -0.0061 H89 -0.0006 0.0000 -0.0001 -0.0059 0.0000 -0.0040 H90 -0.0004 0.0000 0.0000 -0.0035 0.0000 0.0008 H91 -0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0006 H92 0.0006 0.0000 0.0001 0.0055 0.0000 0.0042 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Mg1 0.249 0.376 0.249 0.873 Mg2 0.249 0.383 0.257 0.889 Mg3 0.249 0.374 0.245 0.868 Mg4 0.249 0.374 0.245 0.868 S1 1.050 1.902 0.820 3.772 S2 1.050 1.902 0.820 3.772 S3 1.051 1.900 0.812 3.762 S4 1.051 1.900 0.812 3.762 O1 1.258 2.918 0.013 4.190 O2 1.258 2.918 0.013 4.190 O3 1.258 2.920 0.014 4.192 O4 1.258 2.920 0.014 4.192 O5 1.258 2.929 0.014 4.201 O6 1.258 2.929 0.014 4.201 O7 1.256 2.918 0.013 4.187 O8 1.256 2.918 0.013 4.187 O9 1.254 2.918 0.012 4.185 O10 1.254 2.918 0.012 4.185 O11 1.260 2.927 0.015 4.202 O12 1.260 2.927 0.015 4.202 O13 1.283 2.871 0.020 4.174 O14 1.283 2.871 0.020 4.174 O15 1.283 2.875 0.021 4.178 O16 1.283 2.875 0.021 4.178 O17 1.231 2.999 0.013 4.243 O18 1.239 2.970 0.013 4.221 O19 1.239 2.970 0.013 4.221 O20 1.239 2.964 0.012 4.216 O21 1.239 2.964 0.012 4.216 H1 0.155 0.006 0.000 0.161 H2 0.156 0.006 0.000 0.162 H5 0.149 0.006 0.000 0.156 H6 0.149 0.006 0.000 0.156 H7 0.148 0.006 0.000 0.154 H8 0.148 0.006 0.000 0.154 H9 0.152 0.006 0.000 0.159 H10 0.152 0.006 0.000 0.159 H11 0.138 0.006 0.000 0.144 H12 0.138 0.006 0.000 0.144 K1 2.024 5.965 0.148 8.137 K2 2.048 6.035 0.248 8.330 K3 2.059 6.067 0.297 8.423 K4 2.059 6.067 0.297 8.423 Mg5 0.284 0.423 0.275 0.981 Mg6 0.284 0.423 0.275 0.981 Mg7 0.257 0.385 0.252 0.895 Mg8 0.257 0.385 0.252 0.895 S5 1.050 1.907 0.827 3.784 S6 1.050 1.907 0.827 3.784 S7 1.050 1.898 0.814 3.762 S8 1.050 1.898 0.814 3.762 Cl4 1.319 2.844 0.003 4.166 Cl5 1.319 2.847 0.003 4.169 Cl6 1.318 2.850 0.002 4.171 Cl7 1.318 2.850 0.002 4.171 O22 1.261 2.926 0.015 4.202 O23 1.261 2.926 0.015 4.202 O24 1.266 2.921 0.017 4.203 O25 1.266 2.921 0.017 4.203 O26 1.267 2.922 0.017 4.207 O27 1.267 2.922 0.017 4.207 O28 1.263 2.920 0.015 4.198 O29 1.263 2.920 0.015 4.198 O30 1.260 2.925 0.015 4.200 O31 1.260 2.925 0.015 4.200 O32 1.264 2.902 0.015 4.180 O33 1.264 2.902 0.015 4.180 O34 1.255 2.933 0.012 4.200 O35 1.255 2.933 0.012 4.200 O36 1.266 2.899 0.016 4.180 O37 1.266 2.899 0.016 4.180 O38 1.235 2.983 0.013 4.231 O39 1.235 2.982 0.010 4.227 O40 1.235 2.982 0.010 4.227 O41 1.244 2.964 0.014 4.221 O42 1.244 2.964 0.014 4.221 O43 1.236 2.980 0.013 4.228 O44 1.236 2.980 0.013 4.228 O45 1.233 2.986 0.011 4.229 O46 1.233 2.986 0.011 4.229 O47 1.250 2.929 0.014 4.193 H15 0.155 0.006 0.000 0.162 H16 0.154 0.006 0.000 0.160 H17 0.140 0.006 0.000 0.146 H18 0.140 0.006 0.000 0.146 H19 0.143 0.006 0.000 0.149 H20 0.143 0.006 0.000 0.149 H21 0.154 0.006 0.000 0.161 H22 0.154 0.006 0.000 0.161 H23 0.150 0.006 0.000 0.157 H24 0.150 0.006 0.000 0.157 H25 0.152 0.006 0.000 0.159 H26 0.152 0.006 0.000 0.159 H27 0.154 0.006 0.000 0.160 H28 0.154 0.006 0.000 0.160 H29 0.149 0.006 0.000 0.155 H30 0.149 0.006 0.000 0.155 H31 0.137 0.006 0.000 0.143 H32 0.137 0.006 0.000 0.143 H33 0.153 0.006 0.000 0.159 H34 0.154 0.006 0.000 0.161 K5 2.032 6.008 0.204 8.243 K6 2.035 6.014 0.210 8.259 K7 2.041 6.033 0.253 8.327 K8 2.059 6.068 0.300 8.427 K9 2.041 5.992 0.180 8.213 K10 2.052 6.048 0.257 8.357 K11 2.049 6.055 0.282 8.386 K12 2.049 6.055 0.282 8.386 K13 2.038 6.003 0.204 8.245 K14 2.038 6.003 0.204 8.245 K15 2.041 6.039 0.254 8.334 K16 2.041 6.039 0.254 8.334 Mg9 0.257 0.395 0.265 0.917 Mg10 0.248 0.380 0.255 0.883 Mg11 0.263 0.400 0.262 0.925 Mg12 0.263 0.400 0.262 0.925 Mg13 0.256 0.381 0.249 0.886 Mg14 0.256 0.381 0.249 0.886 Mg15 0.255 0.385 0.254 0.893 Mg16 0.255 0.385 0.254 0.893 S9 1.050 1.902 0.818 3.770 S10 1.050 1.902 0.818 3.770 S11 1.048 1.902 0.824 3.773 S12 1.048 1.902 0.824 3.773 S13 1.049 1.900 0.819 3.768 S14 1.049 1.900 0.819 3.768 S15 1.050 1.904 0.823 3.777 S16 1.050 1.904 0.823 3.777 Cl8 1.318 2.855 0.003 4.177 Cl9 1.320 2.836 0.002 4.159 Cl10 1.318 2.854 0.003 4.175 Cl11 1.318 2.852 0.003 4.172 Cl12 1.319 2.840 0.002 4.160 Cl13 1.318 2.839 0.002 4.159 Cl14 1.317 2.858 0.003 4.178 Cl15 1.317 2.858 0.003 4.178 Cl16 1.319 2.842 0.002 4.164 Cl17 1.319 2.842 0.002 4.164 Cl18 1.317 2.855 0.003 4.175 Cl19 1.317 2.855 0.003 4.175 O48 1.261 2.927 0.015 4.204 O49 1.261 2.927 0.015 4.204 O50 1.259 2.936 0.015 4.210 O51 1.259 2.936 0.015 4.210 O52 1.266 2.922 0.017 4.205 O53 1.266 2.922 0.017 4.205 O54 1.260 2.929 0.015 4.204 O55 1.260 2.929 0.015 4.204 O56 1.267 2.918 0.017 4.202 O57 1.267 2.918 0.017 4.202 O58 1.259 2.930 0.015 4.204 O59 1.259 2.930 0.015 4.204 O60 1.261 2.916 0.015 4.192 O61 1.261 2.916 0.015 4.192 O62 1.256 2.927 0.013 4.196 O63 1.256 2.927 0.013 4.196 O64 1.261 2.929 0.015 4.205 O65 1.261 2.929 0.015 4.205 O66 1.255 2.924 0.012 4.192 O67 1.255 2.924 0.012 4.192 O68 1.261 2.912 0.014 4.187 O69 1.261 2.912 0.014 4.187 O70 1.259 2.931 0.015 4.205 O71 1.259 2.931 0.015 4.205 O72 1.255 2.921 0.012 4.189 O73 1.255 2.921 0.012 4.189 O76 1.267 2.914 0.017 4.198 O77 1.267 2.914 0.017 4.198 O78 1.264 2.901 0.015 4.181 O79 1.264 2.901 0.015 4.181 O82 1.276 2.896 0.019 4.190 O83 1.276 2.896 0.019 4.190 O84 1.234 2.984 0.013 4.231 O85 1.230 2.991 0.012 4.234 O86 1.232 2.996 0.012 4.240 O87 1.230 2.995 0.011 4.236 O88 1.230 2.999 0.012 4.242 O89 1.231 2.995 0.013 4.239 O90 1.236 2.981 0.012 4.229 O91 1.236 2.981 0.012 4.229 O92 1.239 2.967 0.011 4.217 O93 1.239 2.967 0.011 4.217 O94 1.239 2.971 0.012 4.222 O95 1.239 2.971 0.012 4.222 O96 1.244 2.962 0.014 4.219 O97 1.244 2.962 0.014 4.219 O98 1.242 2.967 0.013 4.221 O99 1.242 2.967 0.013 4.221 O100 1.237 2.973 0.013 4.224 O101 1.237 2.973 0.013 4.224 O102 1.237 2.975 0.012 4.225 O103 1.237 2.975 0.012 4.225 O104 1.231 2.992 0.011 4.234 O105 1.231 2.992 0.011 4.234 O106 1.234 2.978 0.011 4.223 O107 1.234 2.978 0.011 4.223 O108 1.234 2.988 0.012 4.234 O109 1.234 2.988 0.012 4.234 O110 1.242 2.955 0.013 4.210 O111 1.235 2.974 0.012 4.221 O112 1.242 2.956 0.013 4.211 H35 0.154 0.006 0.000 0.161 H36 0.144 0.006 0.000 0.150 H37 0.155 0.006 0.000 0.162 H38 0.156 0.006 0.000 0.162 H39 0.149 0.006 0.000 0.155 H40 0.132 0.006 0.000 0.138 H41 0.149 0.006 0.000 0.156 H42 0.154 0.006 0.000 0.161 H43 0.154 0.006 0.000 0.161 H44 0.158 0.006 0.000 0.164 H45 0.155 0.006 0.000 0.162 H46 0.154 0.006 0.000 0.161 H47 0.146 0.006 0.000 0.152 H48 0.146 0.006 0.000 0.152 H49 0.141 0.006 0.000 0.147 H50 0.141 0.006 0.000 0.147 H51 0.140 0.006 0.000 0.146 H52 0.140 0.006 0.000 0.146 H53 0.147 0.006 0.000 0.153 H54 0.147 0.006 0.000 0.153 H55 0.143 0.006 0.000 0.149 H56 0.143 0.006 0.000 0.149 H57 0.151 0.006 0.000 0.158 H58 0.151 0.006 0.000 0.158 H59 0.153 0.006 0.000 0.159 H60 0.153 0.006 0.000 0.159 H61 0.142 0.006 0.000 0.149 H62 0.142 0.006 0.000 0.149 H63 0.150 0.006 0.000 0.156 H64 0.150 0.006 0.000 0.156 H65 0.150 0.006 0.000 0.156 H66 0.150 0.006 0.000 0.156 H67 0.150 0.006 0.000 0.156 H68 0.150 0.006 0.000 0.156 H69 0.149 0.006 0.000 0.155 H70 0.149 0.006 0.000 0.155 H71 0.154 0.006 0.000 0.160 H72 0.154 0.006 0.000 0.160 H73 0.144 0.006 0.000 0.150 H74 0.144 0.006 0.000 0.150 H75 0.149 0.006 0.000 0.156 H76 0.149 0.006 0.000 0.156 H77 0.145 0.006 0.000 0.152 H78 0.145 0.006 0.000 0.152 H79 0.148 0.006 0.000 0.154 H80 0.148 0.006 0.000 0.154 H81 0.138 0.006 0.000 0.144 H82 0.138 0.006 0.000 0.144 H83 0.149 0.006 0.000 0.155 H84 0.149 0.006 0.000 0.155 H85 0.151 0.006 0.000 0.158 H86 0.151 0.006 0.000 0.158 H87 0.145 0.006 0.000 0.151 H88 0.142 0.006 0.000 0.149 H89 0.151 0.006 0.000 0.158 H90 0.153 0.006 0.000 0.160 H91 0.150 0.006 0.000 0.156 H92 0.152 0.006 0.000 0.158 Analysis of the electronic structure: The system is a semiconductor with a direct gap of 0.061 eV. The valence band (#560) maximum is located near (0.00 0.00 0.00), at -0.043 eV with respect to the Fermi level. The conduction band (#561) minimum is located near (0.00 0.00 0.00), at 0.018 eV with respect to the Fermi level. The center of the gap is located at -0.012113 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Fri 26 May 2023 at 06:12:46 CST after 77795 s (21:36:35) Entire job completed on Fri 26 May 2023 at 06:12:46 CST after 77795 s (21:36:35) and running 1 tasks.