SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.053M) Mon Feb 22 23:50:17 2021 No. of days remaining = 365 Empirical Formula: C32 H40 N8 O16 Ag8 = 104 atoms MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF (mu-2-Phthalato-O,O')-diammine-di-silver(i) (RABVUL) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -419.23577 KCAL/MOL = -1754.08247 KJ/MOL H.o.F. per unit cell = -52.40447 KCAL, for 8 unit cells, unit cell = C4 H5 N1 O2 Ag1 TOTAL ENERGY = -15031.71490 EV ELECTRONIC ENERGY = -35161710.03748 EV CORE-CORE REPULSION = 35146678.32258 EV VOLUME OF UNIT CELL = 1651.257 CUBIC ANGSTROMS DENSITY = 1.665 GRAMS/CC A = 12.774 ANGSTROMS B = 10.605 ANGSTROMS C = 12.390 ANGSTROMS ALPHA = 91.529 DEGREES BETA = 100.193 DEGREES GAMMA = 90.478 DEGREES GRADIENT NORM = 8.73759 = 0.85679 PER ATOM NO. OF FILLED LEVELS = 196 IONIZATION POTENTIAL = 9.766173 EV HOMO LUMO ENERGIES (EV) = -9.766 -0.387 MOLECULAR WEIGHT = 1655.6560 Pressure required to constrain translation vectors Tv( 105) Pressure: 0.23 GPa Tv( 106) Pressure: 0.23 GPa Tv( 107) Pressure: 0.11 GPa SCF CALCULATIONS = 14 WALL-CLOCK TIME = 3 MINUTES AND 9.711 SECONDS COMPUTATION TIME = 3 MINUTES AND 8.124 SECONDS FINAL GEOMETRY OBTAINED MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF (mu-2-Phthalato-O,O')-diammine-di-silver(i) (RABVUL) Ag 0.26617216 +1 1.13595908 +1 -0.05391347 +1 N 2.31613177 +1 0.53256848 +1 0.67970687 +1 C -3.85891198 +1 1.50673880 +1 -0.24067011 +1 C -4.50764738 +1 1.27346554 +1 -1.45251946 +1 C -5.89570751 +1 1.33552460 +1 -1.52776392 +1 C -2.37638022 +1 1.38213848 +1 -0.20854936 +1 O -1.84371685 +1 0.23887911 +1 -0.24383326 +1 O -1.63254857 +1 2.39631641 +1 -0.20074538 +1 C -4.60687647 +1 1.80537071 +1 0.89386574 +1 C -5.99780742 +1 1.86953919 +1 0.82159978 +1 C -6.64299921 +1 1.63896063 +1 -0.39076557 +1 C -3.94413115 +1 2.02707251 +1 2.22653801 +1 O -3.68698368 +1 3.23601695 +1 2.49458341 +1 Ag 1.60347612 +1 -7.47199624 +1 1.96532889 +1 N 2.50265281 +1 -6.23680582 +1 3.50023431 +1 O -3.73336191 +1 1.05287282 +1 2.95304385 +1 Ag -2.28267451 +1 -5.61879878 +1 -4.18535593 +1 N -0.36570340 +1 -6.80563705 +1 -4.11125369 +1 C 2.79436439 +1 -3.09761007 +1 0.73842666 +1 C 2.02364968 +1 -3.34518721 +1 -0.39721471 +1 C 0.63605820 +1 -3.24547799 +1 -0.32676419 +1 C 4.26937024 +1 -3.25048282 +1 0.65507743 +1 O 4.79423767 +1 -4.37891799 +1 0.47936142 +1 O 5.02398208 +1 -2.23994499 +1 0.74720380 +1 C 2.17842174 +1 -2.72597985 +1 1.93052558 +1 C 0.79200749 +1 -2.60534692 +1 1.99628994 +1 C 0.02077795 +1 -2.87539371 +1 0.86828093 +1 C 2.97753718 +1 -2.47857264 +1 3.17881868 +1 O 3.02339599 +1 -1.27446731 +1 3.56417908 +1 Ag -5.10577369 +1 -2.84192102 +1 0.41314838 +1 N -3.66974314 +1 -1.57251833 +1 1.41450664 +1 O 3.48915073 +1 -3.44729821 +1 3.75164937 +1 Ag -3.16041226 +1 -8.73055258 +1 -7.53416724 +1 N 4.05138634 +1 -6.09317957 +1 -1.89712999 +1 C -8.59102345 +1 0.54528636 +1 6.02210045 +1 C -7.76836955 +1 0.69749197 +1 7.14102704 +1 C -6.42369705 +1 1.01418266 +1 6.98514860 +1 C -10.01151198 +1 0.13881800 +1 6.29720458 +1 O -10.88211375 +1 0.96579489 +1 5.90101836 +1 O -10.22387180 +1 -0.88537611 +1 6.96049633 +1 C -8.07694230 +1 0.75593677 +1 4.74734486 +1 C -6.72278859 +1 1.05954828 +1 4.59150473 +1 C -5.89734440 +1 1.17990091 +1 5.70439598 +1 C -8.88483452 +1 0.65471440 +1 3.47901996 +1 O -9.31586000 +1 -0.49999237 +1 3.22488569 +1 Ag -10.34137572 +1 -1.34912075 +1 1.68689916 +1 N -2.31464520 +1 -0.39572603 +1 5.22802072 +1 O -8.99106512 +1 1.65665205 +1 2.75485219 +1 Ag -0.57138436 +1 -1.72218126 +1 -4.30557830 +1 N -2.52389221 +1 -1.01852642 +1 -3.44707205 +1 C -1.85892700 +1 -3.65054731 +1 6.84269301 +1 C -1.15534570 +1 -3.57047060 +1 8.04670486 +1 C 0.23582599 +1 -3.58592521 +1 8.04243081 +1 C -3.34555372 +1 -3.60852236 +1 6.92385297 +1 O -3.96888656 +1 -2.55170043 +1 6.63086841 +1 O -3.99691148 +1 -4.59965357 +1 7.34417509 +1 C -1.16377165 +1 -3.74490806 +1 5.64273430 +1 C 0.23187490 +1 -3.76322722 +1 5.63762549 +1 C 0.93109558 +1 -3.68763295 +1 6.83738927 +1 C -1.84012180 +1 -3.85710094 +1 4.30273881 +1 O -2.15091811 +1 -5.04138891 +1 3.99745679 +1 Ag -3.02489332 +1 -5.83433012 +1 2.37666336 +1 N -3.63822971 +1 -6.98162567 +1 0.67451390 +1 O -1.96513128 +1 -2.85050824 +1 3.59816798 +1 H -3.93733900 +1 1.03074743 +1 -2.35067064 +1 H -6.38739663 +1 1.13209492 +1 -2.48076271 +1 H 3.01180947 +1 1.28559415 +1 0.64778062 +1 H -6.59115422 +1 2.07601273 +1 1.71522342 +1 H -7.73111031 +1 1.69301889 +1 -0.44754350 +1 H 2.35388032 +1 0.17388542 +1 1.63875029 +1 H 2.49848952 +1 -3.60608777 +1 -1.34199187 +1 H 0.03288987 +1 -3.45393634 +1 -1.20974409 +1 H 2.74400210 +1 -0.22332065 +1 0.14368074 +1 H 0.30202908 +1 -2.29921038 +1 2.92535836 +1 H -1.06515327 +1 -2.78727610 +1 0.92795264 +1 H 3.17771850 +1 -6.70707780 +1 4.12705376 +1 H -8.17800225 +1 0.55494852 +1 8.13931505 +1 H -5.78246527 +1 1.11652907 +1 7.85925869 +1 H 1.81668265 +1 -5.83874838 +1 4.14743401 +1 H -6.30150536 +1 1.18850035 +1 3.59250844 +1 H -4.83822800 +1 1.39346592 +1 5.56605332 +1 H 3.01365521 +1 -5.40284061 +1 3.18109573 +1 H -1.69916910 +1 -3.48695208 +1 8.98751771 +1 H 0.78176493 +1 -3.50635326 +1 8.98067580 +1 H -0.17891481 +1 -7.28730987 +1 -3.23027343 +1 H 0.77284197 +1 -3.82289966 +1 4.69216663 +1 H 2.02041718 +1 -3.70503378 +1 6.83232931 +1 H -0.33029862 +1 -7.54622133 +1 -4.81280146 +1 H 0.47475516 +1 -6.25095532 +1 -4.27039451 +1 H -3.06625739 +1 -2.03671035 +1 2.11258816 +1 H -4.04799207 +1 -0.78092113 +1 1.95346631 +1 H -3.00800651 +1 -1.09834612 +1 0.78433588 +1 H -2.42812961 +1 -0.62113765 +1 -2.50810055 +1 H -3.22350334 +1 -1.75471354 +1 -3.33455256 +1 H -3.02646108 +1 -0.30112362 +1 -3.98241662 +1 H -2.87689897 +1 -7.21296542 +1 0.03111158 +1 H -4.05596806 +1 -7.90400473 +1 0.87752753 +1 H -4.33610562 +1 -6.53543148 +1 0.06023094 +1 H -1.78981250 +1 -1.10429039 +1 4.69442462 +1 H -3.00302067 +1 -0.98703839 +1 5.72140835 +1 H -2.86207961 +1 0.06449765 +1 4.48755162 +1 H 4.10444750 +1 -5.63816198 +1 -0.97301596 +1 H 3.45593198 +1 -6.91681526 +1 -1.75872578 +1 H 3.46688550 +1 -5.46698107 +1 -2.44942730 +1 Tv 5.41388767 +1 1.77502191 +1 -11.43281595 +1 Tv 9.18595120 +1 2.25158941 +1 4.79834140 +1 Tv -4.31537706 +1 11.40813960 +1 2.17746021 +1