[Mon May 22 08:50:31 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 0.273 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 Mg PAW_PBE Mg 13Apr2007 S PAW_PBE S 06Sep2000 Cl PAW_PBE Cl 06Sep2000 O PAW_PBE O 08Apr2002 H PAW_PBE H 15Jun2001 Premature end of EIGENVAL for point 1 at 0 The automatic analysis of the bands cannot proceed, therefore. There are 2 symmetry-unique k-points The plane wave cutoff is 700.00 eV stdout ========================================================= ========================================================= !!!! WARNING MESSAGES !!!! ========================================================= WARNING: The geometry optimization stopped after 167 steps and is not converged! VASP may have failed in step 167. Please check VASP.out and OUTCAR.out for the reason. ========================================================= ========================================================= VASP energy: -680.808756 eV for K8Mg8S8Cl8O54H44 cell Non-dispersive: -671.236556 eV Van der Waals: -9.572200 eV Initial VASP energy: -680.749110 eV for K8Mg8S8Cl8O54H44 cell Relaxation energy: -0.059646 eV gained after 167 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)2 ----------------- ----------------- VASP Energy -340.404378 -680.808756 eV = -32844.022 -65688.043 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 9.601830 b 16.055600 c 23.000000 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 3545.752260 Ang^3 Density: 0.916 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: -175.000 MPa = -1.750 kbar XX YY ZZ YZ XZ XY Stress: 259.334 132.877 132.976 -0.166 13.417 91.912 MPa = 2.593 1.329 1.330 -0.002 0.134 0.919 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 0.8572 0.5149 0.1681 0.8593 0.5112 0.1714 K2 0.5566 0.4915 0.2806 0.5613 0.4918 0.2801 K3 0.5849 0.8176 0.2607 0.5811 0.8192 0.2615 K4 0.5982 0.1782 0.2882 0.6007 0.1794 0.2933 Mg1 0.9342 0.7611 0.2065 0.9322 0.7611 0.2057 Mg2 0.9235 0.2507 0.2216 0.9195 0.2528 0.2228 Mg4 0.1963 0.8194 0.0676 0.1883 0.8171 0.0721 Mg6 0.1823 0.1796 0.3717 0.1878 0.1798 0.3711 S1 0.8852 0.8374 0.3434 0.8880 0.8388 0.3420 S2 0.9115 0.1643 0.3555 0.9150 0.1664 0.3574 S3 0.4341 0.6537 0.3547 0.4366 0.6528 0.3544 S4 0.3918 0.3335 0.3530 0.3957 0.3343 0.3523 Cl1 0.2117 0.4963 0.2488 0.2104 0.4949 0.2496 Cl2 0.8633 0.5402 0.3019 0.8661 0.5447 0.3051 Cl3 0.2950 0.9055 0.2744 0.2894 0.9081 0.2711 Cl4 0.2811 0.1323 0.2793 0.2836 0.1341 0.2773 O1 0.4393 0.7398 0.3806 0.4440 0.7395 0.3794 O2 0.4896 0.2887 0.3907 0.4932 0.2895 0.3903 O3 0.9294 0.7539 0.3647 0.9349 0.7558 0.3630 O4 0.9831 0.2437 0.3760 0.9883 0.2451 0.3777 O5 0.7326 0.8500 0.3588 0.7352 0.8496 0.3576 O6 0.7759 0.1522 0.3818 0.7817 0.1533 0.3856 O7 0.9662 0.9056 0.3683 0.9671 0.9076 0.3673 O8 0.0166 0.0979 0.3699 0.0213 0.0996 0.3695 O9 0.5446 0.6008 0.3804 0.5476 0.6000 0.3797 O10 0.3797 0.4238 0.3700 0.3826 0.4244 0.3694 O11 0.2934 0.6172 0.3688 0.2963 0.6171 0.3700 O12 0.2468 0.2968 0.3611 0.2513 0.2968 0.3599 O13 0.8938 0.8399 0.2780 0.8960 0.8420 0.2766 O14 0.8992 0.1676 0.2902 0.8966 0.1710 0.2923 O15 0.4513 0.6598 0.2910 0.4508 0.6577 0.2905 O16 0.4334 0.3287 0.2911 0.4390 0.3299 0.2906 O17 0.0591 0.4505 0.3831 0.0620 0.4504 0.3839 O18 0.3018 0.4550 0.9973 0.3065 0.4421 0.0010 O19 0.7630 0.6882 0.2301 0.7616 0.6895 0.2315 O20 0.7713 0.3222 0.2569 0.7744 0.3294 0.2588 O21 0.2361 0.9485 0.4032 0.2378 0.9464 0.4010 O22 0.2934 0.1076 0.4248 0.3002 0.1050 0.4220 O23 0.7158 0.7045 0.4374 0.7227 0.7032 0.4353 O24 0.7507 0.3530 0.3670 0.7551 0.3543 0.3699 O25 0.0529 0.6930 0.2677 0.0560 0.6955 0.2666 O26 0.0768 0.3202 0.2647 0.0771 0.3200 0.2651 O27 0.3378 0.4607 0.1212 0.3390 0.4595 0.1236 H1 0.9720 0.4684 0.3629 0.9743 0.4693 0.3646 H2 0.0573 0.3900 0.3874 0.0593 0.3898 0.3878 H3 0.3876 0.4895 0.0031 0.3897 0.4791 0.0041 H4 0.3321 0.3971 0.9936 0.3409 0.3845 0.0035 H5 0.6929 0.6639 0.2033 0.6926 0.6641 0.2047 H6 0.6992 0.3433 0.2303 0.6939 0.3426 0.2341 H7 0.7838 0.6446 0.2597 0.7835 0.6465 0.2614 H8 0.7575 0.3394 0.2991 0.7597 0.3423 0.3018 H9 0.2561 0.9343 0.3617 0.2559 0.9323 0.3593 H10 0.2704 0.0465 0.4180 0.2742 0.0442 0.4152 H11 0.1368 0.9329 0.4063 0.1380 0.9321 0.4044 H12 0.3944 0.1125 0.4259 0.4014 0.1080 0.4220 H13 0.8057 0.7098 0.4162 0.8123 0.7090 0.4138 H14 0.8267 0.3167 0.3807 0.8307 0.3177 0.3834 H15 0.6671 0.6546 0.4208 0.6740 0.6532 0.4188 H16 0.6639 0.3295 0.3836 0.6678 0.3308 0.3859 H17 0.0245 0.6340 0.2695 0.0262 0.6368 0.2694 H18 0.0891 0.3800 0.2567 0.0910 0.3798 0.2569 H19 0.0285 0.7137 0.3074 0.0336 0.7172 0.3063 H20 0.1268 0.3098 0.3015 0.1279 0.3097 0.3017 H21 0.3852 0.5093 0.1394 0.3869 0.5084 0.1411 H22 0.4169 0.4223 0.1150 0.4185 0.4213 0.1174 K5 0.0077 0.0033 0.2697 0.0031 0.0064 0.2692 K6 0.3928 0.0143 0.1566 0.3832 0.0200 0.1562 K7 0.2991 0.3020 0.1842 0.2991 0.2991 0.1849 K8 0.2853 0.6801 0.1948 0.2846 0.6737 0.1936 Mg7 0.1743 0.4734 0.0663 0.1775 0.4705 0.0678 Mg10 0.2310 0.5045 0.3518 0.2325 0.5049 0.3522 Mg11 0.6822 0.3100 0.0596 0.6827 0.3126 0.0589 Mg13 0.5978 0.8008 0.4122 0.6030 0.7993 0.4114 S5 0.9923 0.3476 0.0943 0.9919 0.3459 0.0953 S6 0.0204 0.6513 0.0865 0.0184 0.6474 0.0875 S7 0.4924 0.1903 0.0707 0.4877 0.1948 0.0635 S8 0.4563 0.8136 0.1011 0.4503 0.8117 0.1035 Cl5 0.6893 0.0029 0.2240 0.6816 0.0060 0.2246 Cl6 0.0592 0.0058 0.1358 0.0459 0.0071 0.1360 Cl7 0.6145 0.3762 0.1510 0.6121 0.3724 0.1521 Cl8 0.5544 0.5900 0.1555 0.5589 0.5881 0.1556 O28 0.4739 0.2784 0.0470 0.4752 0.2848 0.0418 O29 0.3628 0.7417 0.0828 0.3598 0.7406 0.0816 O30 0.8938 0.2926 0.0632 0.8931 0.2920 0.0634 O31 0.8950 0.6138 0.0626 0.8941 0.6085 0.0640 O32 0.1409 0.3318 0.0806 0.1403 0.3282 0.0831 O33 0.0579 0.7301 0.0563 0.0552 0.7257 0.0566 O34 0.9696 0.4374 0.0741 0.9729 0.4360 0.0751 O35 0.1430 0.5920 0.0827 0.1424 0.5887 0.0851 O36 0.4351 0.1267 0.0326 0.4370 0.1343 0.0215 O37 0.3757 0.8886 0.0783 0.3673 0.8878 0.0846 O38 0.6546 0.1851 0.0733 0.6485 0.1883 0.0715 O39 0.5971 0.8076 0.0769 0.5915 0.8105 0.0792 O40 0.9650 0.3444 0.1579 0.9609 0.3433 0.1586 O41 0.0029 0.6693 0.1505 -0.0004 0.6672 0.1514 O42 0.4401 0.1834 0.1310 0.4231 0.1849 0.1214 O43 0.4583 0.8183 0.1654 0.4521 0.8091 0.1678 O44 0.8665 0.0887 0.0086 0.8704 0.0919 0.0074 O45 0.5016 0.9056 0.4335 0.5038 0.9035 0.4323 O46 0.0808 0.1805 0.1854 0.0721 0.1796 0.1868 O47 0.1105 0.8343 0.1727 0.1109 0.8352 0.1662 O48 0.7151 0.4174 0.0151 0.7194 0.4211 0.0170 O49 0.5333 0.5461 0.0248 0.5298 0.5453 0.0245 O50 0.1502 0.0512 0.9942 0.1512 0.0480 0.9939 O51 0.1065 0.8960 0.0124 0.1034 0.8934 0.0152 O52 0.7773 0.1775 0.1793 0.7654 0.1819 0.1815 O53 0.8032 0.8337 0.1570 0.8003 0.8342 0.1571 O54 0.5293 0.0120 0.3459 0.5258 0.0120 0.3452 H23 0.7982 0.1166 0.0337 0.8014 0.1184 0.0329 H24 0.8158 0.0769 0.9730 0.8257 0.0898 0.9696 H25 0.5254 0.9494 0.4033 0.5266 0.9475 0.4023 H26 0.3982 0.9067 0.4336 0.4004 0.9037 0.4321 H27 0.1463 0.1607 0.2159 0.1400 0.1606 0.2165 H28 0.1820 0.8491 0.2025 0.1854 0.8481 0.1951 H29 0.0608 0.1298 0.1619 0.0524 0.1290 0.1630 H30 0.0774 0.8923 0.1604 0.0744 0.8942 0.1575 H31 0.6511 0.4663 0.0172 0.6543 0.4695 0.0176 H32 0.5376 0.5645 0.0664 0.5369 0.5638 0.0659 H33 0.8080 0.4385 0.0264 0.8115 0.4425 0.0289 H34 0.5570 0.5959 0.0027 0.5453 0.5958 0.0019 H35 0.0634 0.0785 0.0070 0.0660 0.0774 0.0064 H36 0.0065 0.8913 0.0071 0.0050 0.8883 0.0062 H37 0.2300 0.0805 0.0111 0.2329 0.0795 0.0067 H38 0.1311 0.9584 0.0074 0.1298 0.9551 0.0092 H39 0.7678 0.1183 0.1909 0.7571 0.1220 0.1918 H40 0.7839 0.8913 0.1692 0.7853 0.8925 0.1683 H41 0.7312 0.1813 0.1405 0.7214 0.1867 0.1425 H42 0.7332 0.8203 0.1261 0.7279 0.8214 0.1268 H43 0.6129 0.0014 0.3223 0.6058 0.0025 0.3190 H44 0.4526 0.9938 0.3202 0.4459 0.9962 0.3204 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 -0.0003 -0.0003 -0.0000 -0.0025 -0.0046 -0.0006 K2 0.0000 0.0001 0.0000 0.0000 0.0010 0.0002 K3 -0.0000 0.0001 -0.0000 -0.0003 0.0013 -0.0009 K4 -0.0002 -0.0000 0.0001 -0.0015 -0.0003 0.0026 Mg1 0.0003 -0.0001 0.0000 0.0026 -0.0019 0.0007 Mg2 -0.0000 0.0003 -0.0000 -0.0000 0.0042 -0.0007 Mg4 0.0001 0.0004 0.0003 0.0006 0.0063 0.0080 Mg6 -0.0002 0.0002 -0.0002 -0.0017 0.0030 -0.0057 S1 0.0009 -0.0001 0.0007 0.0089 -0.0011 0.0167 S2 -0.0004 0.0009 -0.0003 -0.0039 0.0139 -0.0073 S3 -0.0019 -0.0012 0.0000 -0.0178 -0.0196 0.0011 S4 -0.0009 -0.0002 -0.0005 -0.0087 -0.0032 -0.0114 Cl1 0.0005 -0.0002 0.0001 0.0046 -0.0029 0.0024 Cl2 0.0006 -0.0000 -0.0000 0.0053 -0.0004 -0.0001 Cl3 -0.0000 0.0001 -0.0001 -0.0005 0.0014 -0.0017 Cl4 -0.0003 0.0004 -0.0001 -0.0028 0.0058 -0.0014 O1 0.0002 0.0001 -0.0001 0.0020 0.0009 -0.0015 O2 -0.0002 0.0002 0.0002 -0.0017 0.0028 0.0043 O3 -0.0004 0.0000 -0.0004 -0.0035 0.0001 -0.0087 O4 -0.0004 0.0000 0.0002 -0.0034 0.0003 0.0054 O5 0.0002 0.0002 -0.0002 0.0015 0.0027 -0.0049 O6 0.0000 -0.0001 0.0002 0.0003 -0.0017 0.0043 O7 -0.0011 -0.0003 -0.0007 -0.0110 -0.0042 -0.0168 O8 0.0008 -0.0006 -0.0001 0.0080 -0.0100 -0.0021 O9 0.0008 0.0004 -0.0000 0.0080 0.0066 -0.0008 O10 -0.0002 -0.0003 0.0002 -0.0016 -0.0042 0.0047 O11 -0.0001 -0.0001 -0.0002 -0.0009 -0.0018 -0.0051 O12 0.0015 0.0008 0.0003 0.0149 0.0127 0.0074 O13 0.0003 0.0002 0.0001 0.0026 0.0025 0.0022 O14 -0.0007 -0.0003 0.0006 -0.0064 -0.0042 0.0140 O15 0.0008 0.0003 0.0001 0.0076 0.0055 0.0016 O16 0.0006 -0.0000 0.0004 0.0062 -0.0008 0.0097 O17 -0.0003 0.0006 0.0002 -0.0028 0.0089 0.0047 O18 -0.0003 -0.0004 0.0002 -0.0028 -0.0065 0.0036 O19 -0.0002 0.0002 0.0000 -0.0020 0.0036 0.0002 O20 0.0012 0.0002 -0.0001 0.0116 0.0029 -0.0015 O21 -0.0011 -0.0001 -0.0001 -0.0109 -0.0018 -0.0028 O22 0.0002 -0.0002 0.0001 0.0018 -0.0032 0.0024 O23 0.0002 -0.0005 -0.0005 0.0017 -0.0075 -0.0109 O24 0.0002 -0.0006 -0.0001 0.0016 -0.0090 -0.0027 O25 0.0008 0.0010 0.0001 0.0077 0.0163 0.0019 O26 0.0001 -0.0002 0.0004 0.0011 -0.0033 0.0083 O27 -0.0032 -0.0004 -0.0002 -0.0306 -0.0061 -0.0050 H1 -0.0001 -0.0001 -0.0001 -0.0011 -0.0010 -0.0022 H2 -0.0005 -0.0004 0.0001 -0.0049 -0.0064 0.0031 H3 0.0007 -0.0004 0.0001 0.0065 -0.0065 0.0012 H4 -0.0000 -0.0003 0.0005 -0.0002 -0.0055 0.0104 H5 -0.0001 0.0001 0.0002 -0.0009 0.0024 0.0040 H6 -0.0012 0.0002 -0.0001 -0.0115 0.0033 -0.0033 H7 0.0002 -0.0000 0.0000 0.0020 -0.0005 0.0008 H8 0.0001 0.0004 0.0004 0.0008 0.0062 0.0081 H9 0.0000 0.0002 0.0002 0.0001 0.0035 0.0037 H10 -0.0005 -0.0004 -0.0003 -0.0044 -0.0056 -0.0059 H11 0.0008 0.0000 -0.0002 0.0076 0.0003 -0.0041 H12 0.0004 0.0001 0.0001 0.0037 0.0015 0.0026 H13 -0.0003 0.0002 -0.0002 -0.0032 0.0030 -0.0041 H14 -0.0001 0.0003 0.0001 -0.0010 0.0054 0.0015 H15 -0.0000 0.0004 0.0000 -0.0000 0.0068 0.0000 H16 0.0002 0.0002 0.0002 0.0020 0.0034 0.0057 H17 -0.0003 -0.0007 -0.0001 -0.0029 -0.0114 -0.0018 H18 -0.0000 0.0002 -0.0002 -0.0000 0.0034 -0.0052 H19 -0.0001 -0.0003 -0.0003 -0.0013 -0.0055 -0.0069 H20 -0.0003 -0.0002 -0.0002 -0.0032 -0.0038 -0.0048 H21 0.0009 0.0010 0.0004 0.0083 0.0157 0.0094 H22 0.0019 -0.0010 -0.0001 0.0183 -0.0163 -0.0016 K5 -0.0001 0.0001 0.0001 -0.0010 0.0021 0.0023 K6 0.0001 0.0001 -0.0002 0.0013 0.0009 -0.0041 K7 0.0002 0.0001 -0.0000 0.0016 0.0017 -0.0005 K8 0.0000 0.0002 -0.0001 0.0004 0.0028 -0.0022 Mg7 -0.0002 -0.0008 -0.0002 -0.0022 -0.0136 -0.0049 Mg10 0.0016 0.0008 0.0000 0.0149 0.0123 0.0002 Mg11 -0.0001 0.0001 0.0001 -0.0014 0.0009 0.0022 Mg13 0.0000 0.0003 0.0002 0.0002 0.0045 0.0037 S5 0.0013 0.0005 -0.0000 0.0124 0.0085 -0.0006 S6 -0.0003 -0.0002 0.0006 -0.0032 -0.0034 0.0141 S7 -0.0010 0.0010 0.0004 -0.0094 0.0159 0.0089 S8 -0.0019 0.0002 -0.0001 -0.0184 0.0029 -0.0016 Cl5 0.0006 -0.0000 -0.0001 0.0055 -0.0001 -0.0022 Cl6 -0.0000 -0.0001 0.0001 -0.0002 -0.0009 0.0022 Cl7 -0.0004 -0.0003 0.0001 -0.0041 -0.0055 0.0019 Cl8 0.0002 -0.0000 0.0000 0.0021 -0.0005 0.0006 O28 -0.0000 0.0004 -0.0002 -0.0002 0.0064 -0.0048 O29 -0.0002 -0.0002 -0.0001 -0.0015 -0.0026 -0.0023 O30 0.0001 -0.0000 0.0000 0.0011 -0.0005 0.0002 O31 0.0005 -0.0004 -0.0002 0.0044 -0.0064 -0.0043 O32 -0.0013 -0.0006 0.0003 -0.0126 -0.0093 0.0075 O33 0.0002 -0.0004 -0.0002 0.0016 -0.0061 -0.0050 O34 0.0002 -0.0009 0.0002 0.0022 -0.0145 0.0051 O35 -0.0006 0.0014 0.0004 -0.0054 0.0220 0.0082 O36 -0.0011 -0.0008 -0.0010 -0.0101 -0.0136 -0.0222 O37 0.0005 0.0004 0.0003 0.0045 0.0059 0.0062 O38 0.0017 -0.0001 -0.0001 0.0167 -0.0014 -0.0015 O39 0.0015 0.0001 -0.0005 0.0147 0.0014 -0.0115 O40 -0.0000 -0.0001 -0.0005 -0.0005 -0.0012 -0.0110 O41 0.0007 -0.0004 -0.0004 0.0068 -0.0063 -0.0090 O42 -0.0007 0.0005 0.0001 -0.0068 0.0077 0.0025 O43 0.0001 -0.0004 0.0004 0.0014 -0.0062 0.0087 O44 0.0010 -0.0003 -0.0008 0.0100 -0.0050 -0.0179 O45 0.0013 -0.0016 0.0006 0.0129 -0.0263 0.0127 maximum gradient = 0.0320 O46 -0.0003 -0.0008 0.0002 -0.0032 -0.0135 0.0043 O47 0.0006 -0.0006 0.0003 0.0057 -0.0090 0.0079 O48 0.0001 0.0000 0.0001 0.0008 0.0008 0.0018 O49 0.0001 0.0007 0.0004 0.0006 0.0117 0.0102 O50 -0.0001 0.0017 0.0004 -0.0008 0.0280 0.0084 O51 0.0006 0.0004 -0.0000 0.0057 0.0062 -0.0004 O52 -0.0010 -0.0008 -0.0003 -0.0099 -0.0124 -0.0078 O53 0.0005 0.0008 0.0003 0.0046 0.0136 0.0063 O54 -0.0004 -0.0001 -0.0005 -0.0043 -0.0012 -0.0106 H23 -0.0009 0.0006 0.0003 -0.0085 0.0093 0.0075 H24 0.0007 0.0003 0.0003 0.0071 0.0050 0.0079 H25 -0.0004 0.0010 -0.0008 -0.0034 0.0159 -0.0178 H26 -0.0014 -0.0000 -0.0004 -0.0132 -0.0003 -0.0081 H27 -0.0007 -0.0001 -0.0002 -0.0067 -0.0017 -0.0044 H28 -0.0006 -0.0002 0.0000 -0.0056 -0.0027 0.0006 H29 0.0000 0.0004 0.0003 0.0004 0.0070 0.0061 H30 0.0004 -0.0001 0.0001 0.0042 -0.0011 0.0014 H31 -0.0000 0.0001 -0.0000 -0.0004 0.0022 -0.0009 H32 -0.0004 -0.0002 -0.0004 -0.0038 -0.0038 -0.0085 H33 -0.0001 0.0001 -0.0001 -0.0014 0.0011 -0.0021 H34 -0.0002 -0.0003 0.0002 -0.0022 -0.0048 0.0052 H35 0.0018 -0.0004 -0.0003 0.0170 -0.0058 -0.0073 H36 -0.0003 -0.0001 -0.0000 -0.0029 -0.0017 -0.0002 H37 -0.0015 -0.0007 -0.0004 -0.0141 -0.0117 -0.0095 H38 0.0002 0.0001 -0.0001 0.0021 0.0015 -0.0016 H39 -0.0003 0.0010 -0.0001 -0.0033 0.0163 -0.0025 H40 0.0005 -0.0008 -0.0002 0.0047 -0.0129 -0.0047 H41 0.0005 0.0000 0.0006 0.0049 0.0004 0.0135 H42 -0.0007 -0.0005 -0.0003 -0.0071 -0.0087 -0.0062 H43 -0.0004 0.0001 0.0000 -0.0042 0.0012 0.0008 H44 0.0004 0.0001 0.0002 0.0038 0.0017 0.0049 Analysis of the electronic structure: unknown Job completed on Mon 22 May 2023 at 21:15:51 CST after 44716 s (12:25:16) Entire job completed on Mon 22 May 2023 at 21:15:51 CST after 44716 s (12:25:16) and running 1 tasks.