SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.053M) Tue Feb 23 08:21:28 2021 No. of days remaining = 364 Empirical Formula: N8 O24 Ca4 = 36 atoms MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Calcium dinitrate (Ca(NO3)2) (ICSD 1500652) h=-224.2 hr=dean GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -961.19969 KCAL/MOL = -4021.65949 KJ/MOL H.o.F. per unit cell = -240.29992 KCAL, for 4 unit cells, unit cell = N2 O6 Ca1 TOTAL ENERGY = -8660.58678 EV ELECTRONIC ENERGY = -25776871.57364 EV CORE-CORE REPULSION = 25768210.98686 EV VOLUME OF UNIT CELL = 343.781 CUBIC ANGSTROMS DENSITY = 3.170 GRAMS/CC A = 7.021 ANGSTROMS B = 7.009 ANGSTROMS C = 6.987 ANGSTROMS ALPHA = 89.692 DEGREES BETA = 90.246 DEGREES GAMMA = 89.872 DEGREES GRADIENT NORM = 3.87383 = 0.64564 PER ATOM NO. OF FILLED LEVELS = 96 IONIZATION POTENTIAL = 9.786075 EV HOMO LUMO ENERGIES (EV) = -9.786 -1.621 MOLECULAR WEIGHT = 656.3592 Pressure required to constrain translation vectors Tv( 37) Pressure: 0.09 GPa Tv( 38) Pressure: 0.08 GPa Tv( 39) Pressure: -0.15 GPa SCF CALCULATIONS = 12 WALL-CLOCK TIME = 52.859 SECONDS COMPUTATION TIME = 52.188 SECONDS FINAL GEOMETRY OBTAINED MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Calcium dinitrate (Ca(NO3)2) (ICSD 1500652) h=-224.2 hr=dean O -0.45596401 +1 -0.15204958 +1 -0.30977973 +1 O -3.85610300 +1 -1.32884027 +1 -0.39272815 +1 O -3.36087373 +1 -1.20425385 +1 -5.00505279 +1 O 0.11442604 +1 -0.75418465 +1 -5.57926143 +1 O -0.33044523 +1 1.96630806 +1 -0.73870124 +1 O -3.16016825 +1 -3.32558866 +1 0.06403408 +1 O -3.81906458 +1 -1.45220111 +1 -2.90456882 +1 O -0.25453996 +1 -0.64491817 +1 -7.70940152 +1 O 1.17228598 +1 0.61224838 +1 -1.51057776 +1 O -2.12804967 +1 -1.60573252 +1 0.87972545 +1 O -4.90429249 +1 -2.59128623 +1 -4.39192508 +1 O -1.70424028 +1 0.15499138 +1 -6.31272758 +1 O -3.07828731 +1 -3.89241489 +1 -2.71417456 +1 O 0.32138552 +1 -2.71052993 +1 -2.61487096 +1 O -0.65271061 +1 1.76742457 +1 -3.28168712 +1 O -4.14055232 +1 1.32916169 +1 -2.70662427 +1 O -3.21223283 +1 -6.00924223 +1 -2.27664663 +1 O -0.37410873 +1 -0.71022128 +1 -3.05730416 +1 O -0.18428311 +1 2.01235319 +1 -5.38033821 +1 O -3.75589223 +1 1.22708230 +1 -0.57955568 +1 O -4.70449940 +1 -4.64666524 +1 -1.50486904 +1 O -1.40789415 +1 -2.42115204 +1 -3.88518215 +1 O 0.88463931 +1 3.16315482 +1 -3.89171731 +1 O -2.31710407 +1 0.41940083 +1 -1.98074092 +1 N 0.12613634 +1 0.80899311 +1 -0.85747461 +1 N -3.05084525 +1 -2.08745351 +1 0.18888863 +1 N -4.02532693 +1 -1.75300539 +1 -4.09947655 +1 N -0.61256938 +1 -0.40922394 +1 -6.53613465 +1 N -3.66283620 +1 -4.84977439 +1 -2.16207435 +1 N -0.48402689 +1 -1.94814780 +1 -3.18926381 +1 N 0.01321513 +1 2.31761011 +1 -4.18480595 +1 N -3.40686491 +1 0.98680771 +1 -1.75535649 +1 Ca -2.00100813 +1 0.27620536 +1 -4.14434282 +1 Ca 1.01892524 +1 3.38304098 +1 -1.71788595 +1 Ca -2.19451251 +1 0.57804304 +1 0.80222324 +1 Ca 1.69048604 +1 -1.51922769 +1 -1.39615434 +1 Tv 0.47103283 +1 -4.61167261 +1 5.27242104 +1 Tv -0.85282254 +1 5.18810265 +1 4.63501183 +1 Tv 6.91189090 +1 0.99599857 +1 0.21378562 +1