SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.055M) Wed Feb 24 12:44:03 2021 No. of days remaining = 365 Empirical Formula: Pd4 I8 = 12 atoms MERS=(1,1,2) UHF MS=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Palladium(ii) iodide (PdI2) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -68.16965 KCAL/MOL = -285.22182 KJ/MOL H.o.F. per unit cell = -17.04241 KCAL, for 4 unit cells, unit cell = Pd1 I2 TOTAL ENERGY = -3905.78853 EV ELECTRONIC ENERGY = -6410892.14879 EV CORE-CORE REPULSION = 6406986.36026 EV VOLUME OF UNIT CELL = 197.928 CUBIC ANGSTROMS DENSITY = 6.044 GRAMS/CC A = 7.106 ANGSTROMS B = 6.984 ANGSTROMS C = 3.989 ANGSTROMS ALPHA = 89.820 DEGREES BETA = 89.785 DEGREES GAMMA = 90.595 DEGREES VOLUME OF CLUSTER = 395.85608 ANGSTROMS**3 = 238.390 CM**3/MOLE GRADIENT NORM = 5.64120 = 1.62847 PER ATOM (SZ) = 4.000000 (S**2) = 20.016181 NO. OF ALPHA ELECTRONS = 52 NO. OF BETA ELECTRONS = 44 IONIZATION POTENTIAL = 4.805418 EV ALPHA SOMO LUMO (EV) = -4.805 0.514 BETA SOMO LUMO (EV) = -7.202 -3.196 MOLECULAR WEIGHT = 1440.8360 Pressure required to constrain translation vectors Tv( 13) Pressure: 0.03 GPa Tv( 14) Pressure: 0.10 GPa Tv( 15) Pressure: -0.01 GPa SCF CALCULATIONS = 12 WALL-CLOCK TIME = 3 MINUTES AND 2.016 SECONDS COMPUTATION TIME = 2 MINUTES AND 59.694 SECONDS FINAL GEOMETRY OBTAINED MERS=(1,1,2) UHF MS=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Palladium(ii) iodide (PdI2) Pd -0.19518446 +1 0.00012917 +1 -0.07960662 +1 Pd -5.54624473 +1 -0.08998894 +1 0.08782939 +1 I -6.64739554 +1 2.46147109 +1 -0.11211739 +1 I -0.95572969 +1 -1.52032314 +1 2.20884851 +1 I -0.89571893 +1 -2.16306450 +1 -1.79791200 +1 I -4.33638961 +1 -2.67700388 +1 0.31008728 +1 Pd 1.26710177 +1 3.65798259 +1 -0.64825461 +1 Pd -4.09100534 +1 3.57507079 +1 -0.47958973 +1 I -5.30087092 +1 6.20175676 +1 -0.69867820 +1 I 0.52257349 +1 2.14853765 +1 1.75973813 +1 I 0.54830649 +1 1.47540120 +1 -2.48590444 +1 I -2.99574571 +1 1.00710892 +1 -0.28167438 +1 Tv 4.84693849 +1 -1.11360261 +1 5.07502663 +1 Tv 4.39024061 +1 -2.47076755 +1 -4.83662363 +1 Tv 2.91849541 +1 7.33749774 +1 -1.13534518 +1