SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.055M) Wed Feb 24 14:41:35 2021 No. of days remaining = 365 Empirical Formula: Pd4 Cl24 K8 = 36 atoms MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Potassium hexachloropalladate(iv) (K2PdCl6) (ICSD 65037) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -1198.56071 KCAL/MOL = -5014.77801 KJ/MOL H.o.F. per unit cell = -299.64018 KCAL, for 4 unit cells, unit cell = Pd1 Cl6 K2 TOTAL ENERGY = -8605.12929 EV ELECTRONIC ENERGY = -19509839.15801 EV CORE-CORE REPULSION = 19501234.02871 EV VOLUME OF UNIT CELL = 865.468 CUBIC ANGSTROMS DENSITY = 3.049 GRAMS/CC A = 9.538 ANGSTROMS B = 9.532 ANGSTROMS C = 9.520 ANGSTROMS ALPHA = 90.055 DEGREES BETA = 90.144 DEGREES GAMMA = 90.243 DEGREES GRADIENT NORM = 4.82179 = 0.80363 PER ATOM NO. OF FILLED LEVELS = 108 IONIZATION POTENTIAL = 8.822936 EV HOMO LUMO ENERGIES (EV) = -8.823 -1.436 MOLECULAR WEIGHT = 1589.2584 Pressure required to constrain translation vectors Tv( 37) Pressure: -0.12 GPa Tv( 38) Pressure: -0.14 GPa Tv( 39) Pressure: -0.11 GPa SCF CALCULATIONS = 3 WALL-CLOCK TIME = 1 MINUTE AND 31.148 SECONDS COMPUTATION TIME = 1 MINUTE AND 30.053 SECONDS FINAL GEOMETRY OBTAINED MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Potassium hexachloropalladate(iv) (K2PdCl6) (ICSD 65037) Pd -0.03364995 +1 -0.01794566 +1 -0.02635444 +1 Pd -6.75729384 +1 0.01831371 +1 -0.01513592 +1 Pd -3.42495186 +1 -5.87332756 +1 -0.00160489 +1 Pd -3.40334958 +1 -1.92774600 +1 -5.52890928 +1 Cl -0.02204920 +1 1.70670684 +1 1.18502536 +1 Cl -0.04476180 +1 -1.74744684 +1 -1.23940380 +1 Cl 1.46060210 +1 0.82949546 +1 -1.25124355 +1 Cl -1.52884552 +1 -0.86691223 +1 1.19815963 +1 Cl 1.45510415 +1 -0.88538057 +1 1.19297016 +1 Cl -1.52520561 +1 0.84332759 +1 -1.24521383 +1 Cl -6.75387822 +1 1.73656810 +1 1.20652133 +1 Cl -6.76093666 +1 -1.70106938 +1 -1.23732690 +1 Cl -5.26434484 +1 0.88014436 +1 -1.23486560 +1 Cl -8.24907524 +1 -0.84503171 +1 1.20480504 +1 Cl -5.26283838 +1 -0.84735614 +1 1.19922963 +1 Cl -8.25119447 +1 0.88610113 +1 -1.22761287 +1 Cl -3.41230972 +1 -4.14520329 +1 1.21415701 +1 Cl -3.43637279 +1 -7.59549393 +1 -1.21443999 +1 Cl -1.92097538 +1 -5.02489212 +1 -1.22016577 +1 Cl -4.92838872 +1 -6.71520611 +1 1.21462450 +1 Cl -1.94247019 +1 -6.74171100 +1 1.22070220 +1 Cl -4.90336795 +1 -4.99778047 +1 -1.22655000 +1 Cl -3.40278646 +1 -0.20126027 +1 -4.31988675 +1 Cl -3.40367069 +1 -3.65787779 +1 -6.74052069 +1 Cl -1.91343119 +1 -1.07186312 +1 -6.75132126 +1 Cl -4.89781135 +1 -2.78487048 +1 -4.31148257 +1 Cl -1.91098101 +1 -2.78987948 +1 -4.30892378 +1 Cl -4.89396557 +1 -1.06829090 +1 -6.75334389 +1 K 3.33663954 +1 1.88340305 +1 1.34872360 +1 K -3.40574523 +1 -1.96772620 +1 -1.39454796 +1 K -3.38369203 +1 1.94784473 +1 1.35751255 +1 K 3.31220117 +1 -1.97947399 +1 -1.41055667 +1 K -0.05879590 +1 -3.91167415 +1 1.35984516 +1 K -0.02471174 +1 3.85909536 +1 -1.42440447 +1 K -0.02435051 +1 -0.01587911 +1 -4.15887219 +1 K -0.02265013 +1 -0.03020369 +1 4.09870432 +1 Tv 6.74285595 +1 3.85335718 +1 -5.53731730 +1 Tv 6.71254086 +1 -3.93639473 +1 5.50421950 +1 Tv 0.03808423 +1 7.77264586 +1 5.49655048 +1