SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.053M) Tue Feb 23 01:00:17 2021 No. of days remaining = 364 Empirical Formula: C20 H20 N4 Cu4 Cl12 = 60 atoms MERS=(1,1,2) MS=2 UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF 4,4'-Bipyridylium bis(mu-2-chloro)-tetrachloro-di-copper (BPYCCU) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -337.19368 KCAL/MOL = -1410.81834 KJ/MOL H.o.F. per unit cell = -84.29842 KCAL, for 4 unit cells, unit cell = C5 H5 N1 Cu1 Cl3 TOTAL ENERGY = -9391.13176 EV ELECTRONIC ENERGY = -25864355.50047 EV CORE-CORE REPULSION = 25854964.36871 EV VOLUME OF UNIT CELL = 352.123 CUBIC ANGSTROMS DENSITY = 2.349 GRAMS/CC A = 10.491 ANGSTROMS B = 9.406 ANGSTROMS C = 4.098 ANGSTROMS ALPHA = 88.808 DEGREES BETA = 80.473 DEGREES GAMMA = 117.346 DEGREES VOLUME OF CLUSTER = 704.24573 ANGSTROMS**3 = 424.106 CM**3/MOLE GRADIENT NORM = 4.95556 = 0.63976 PER ATOM (SZ) = 2.000000 (S**2) = 6.015651 NO. OF ALPHA ELECTRONS = 126 NO. OF BETA ELECTRONS = 122 IONIZATION POTENTIAL = 11.129684 EV ALPHA SOMO LUMO (EV) = -11.130 -2.549 BETA SOMO LUMO (EV) = -11.130 -2.549 MOLECULAR WEIGHT = 996.0248 Pressure required to constrain translation vectors Tv( 61) Pressure: 0.08 GPa Tv( 62) Pressure: 0.11 GPa Tv( 63) Pressure: -0.17 GPa SCF CALCULATIONS = 12 WALL-CLOCK TIME = 7 MINUTES AND 6.642 SECONDS COMPUTATION TIME = 7 MINUTES AND 3.120 SECONDS FINAL GEOMETRY OBTAINED MERS=(1,1,2) MS=2 UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF 4,4'-Bipyridylium bis(mu-2-chloro)-tetrachloro-di-copper (BPYCCU) Cu 0.07062920 +1 0.37086288 +1 -0.11054625 +1 Cl 2.41217618 +1 0.48555068 +1 -0.71978873 +1 Cl -0.09859153 +1 2.58121814 +1 -0.00804649 +1 Cl -2.42831091 +1 0.01684671 +1 -0.13878446 +1 Cl -0.09176809 +1 -1.94275990 +1 -0.76869773 +1 Cu -2.60258706 +1 -2.29095956 +1 -0.79050421 +1 Cl -4.94007881 +1 -2.39921277 +1 -0.17345785 +1 Cl -2.43210334 +1 -4.50027738 +1 -0.88534999 +1 C -2.20701661 +1 5.34376444 +1 -3.78140220 +1 C -3.25197151 +1 4.42805173 +1 -3.80352734 +1 C -3.05309142 +1 3.10965417 +1 -3.36441225 +1 C -1.80242460 +1 2.78085890 +1 -2.84009606 +1 C -0.76315030 +1 3.71431025 +1 -2.85072138 +1 N -0.97457770 +1 4.96242053 +1 -3.34087260 +1 C -4.13434964 +1 2.11184696 +1 -3.43946194 +1 C -3.94086282 +1 0.79457941 +1 -2.99514822 +1 C -5.38504328 +1 2.44259263 +1 -3.96374835 +1 C -4.99054392 +1 -0.11628356 +1 -3.00987585 +1 C -6.42936537 +1 1.51544237 +1 -3.94325377 +1 N -6.22486850 +1 0.26815664 +1 -3.44434544 +1 H -2.32449210 +1 6.39646130 +1 -4.10777263 +1 H -4.23968500 +1 4.75497461 +1 -4.15784688 +1 H -1.61149316 +1 1.79172279 +1 -2.40271474 +1 H 0.25280095 +1 3.47842042 +1 -2.46853367 +1 H -0.18425619 +1 5.65516481 +1 -3.32928422 +1 H -2.95390661 +1 0.46430875 +1 -2.64002132 +1 H -5.57252708 +1 3.43019984 +1 -4.40707676 +1 H -4.87664959 +1 -1.16787491 +1 -2.67843343 +1 H -7.44575173 +1 1.75554134 +1 -4.32095140 +1 H -7.01599060 +1 -0.41944035 +1 -3.45130300 +1 Cu -2.64481363 +1 0.00894140 +1 2.94477060 +1 Cl -0.29496678 +1 0.11415394 +1 2.34849036 +1 Cl -2.81403091 +1 2.21978882 +1 3.04937978 +1 Cl -5.14939618 +1 -0.33885004 +1 2.91516989 +1 Cl -2.81022197 +1 -2.31057787 +1 2.32524752 +1 Cu -5.31007890 +1 -2.65464003 +1 2.28833987 +1 Cl -7.66797417 +1 -2.75742552 +1 2.87736664 +1 Cl -5.15242583 +1 -4.86529398 +1 2.17300674 +1 C -4.93373653 +1 4.96319140 +1 -0.71068568 +1 C -5.98049492 +1 4.04861979 +1 -0.72219047 +1 C -5.77711247 +1 2.72898815 +1 -0.28996309 +1 C -4.52073102 +1 2.40005834 +1 0.22160786 +1 C -3.48186550 +1 3.33349067 +1 0.20374662 +1 N -3.69462281 +1 4.58236439 +1 -0.28657761 +1 C -6.85523459 +1 1.72710269 +1 -0.36279517 +1 C -6.65408186 +1 0.41242886 +1 0.08426869 +1 C -8.10662028 +1 2.04870791 +1 -0.89166759 +1 C -7.69639081 +1 -0.50675411 +1 0.06568946 +1 C -9.14267486 +1 1.11270131 +1 -0.87749141 +1 N -8.92924163 +1 -0.13303901 +1 -0.37932596 +1 H -5.05505329 +1 6.01546259 +1 -1.03698893 +1 H -6.97149791 +1 4.37822765 +1 -1.06615607 +1 H -4.32583550 +1 1.41049506 +1 0.65663792 +1 H -2.46407377 +1 3.09756447 +1 0.58052247 +1 H -2.90661175 +1 5.27508358 +1 -0.27825868 +1 H -5.66651961 +1 0.08981079 +1 0.44350127 +1 H -8.29909166 +1 3.03411351 +1 -1.33745144 +1 H -7.57567262 +1 -1.55670222 +1 0.39886043 +1 H -10.15814310 +1 1.34273788 +1 -1.26424861 +1 H -9.71653566 +1 -0.82758563 +1 -0.38935067 +1 Tv -1.58239545 +1 -10.36650673 +1 -0.31159444 +1 Tv 6.27679905 +1 3.22786433 +1 6.21761077 +1 Tv -5.41879564 +1 -0.72938351 +1 6.10695750 +1