SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 19:24:26 2021
No. of days remaining = 365
Empirical Formula: C24 N24 Ag24 = 72 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silver cyanide (AgCN)
h=34.9 hr=guess
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 785.68612 KCAL/MOL = 3287.31072 KJ/MOL
H.o.F. per unit cell = 32.73692 KCAL, for 24 unit cells, unit cell = C1 N1 Ag1
TOTAL ENERGY = -20469.26723 EV
ELECTRONIC ENERGY = -27617949.94147 EV
CORE-CORE REPULSION = 27597480.67424 EV
VOLUME OF UNIT CELL = 601.673 CUBIC ANGSTROMS
DENSITY = 1.109 GRAMS/CC
A = 13.028 ANGSTROMS
B = 9.927 ANGSTROMS
C = 4.987 ANGSTROMS
ALPHA = 99.077 DEGREES
BETA = 86.615 DEGREES
GAMMA = 109.133 DEGREES
VOLUME OF CLUSTER = 4813.38779 ANGSTROMS**3 = 2898.688 CM**3/MOLE
GRADIENT NORM = 2.60344 = 0.30682 PER ATOM
NO. OF FILLED LEVELS = 240
IONIZATION POTENTIAL = 9.945127 EV
HOMO LUMO ENERGIES (EV) = -9.945 1.927
MOLECULAR WEIGHT = 3213.2568
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.01 GPa
Tv( 74) Pressure: -0.00 GPa
Tv( 75) Pressure: -0.01 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 14.961 SECONDS
COMPUTATION TIME = 14.747 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silver cyanide (AgCN)
h=34.9 hr=guess
Ag 0.29507337 +1 -0.83131885 +1 -0.81553189 +1
Ag -4.57827425 +1 -8.12541804 +1 -1.17629453 +1
Ag -6.95273125 +1 -2.04777136 +1 -2.44233978 +1
C -1.10859208 +1 -1.01934092 +1 0.65375065 +1
C -5.96723031 +1 -8.30854860 +1 0.30690731 +1
C -8.33487238 +1 -2.24625800 +1 -0.95401292 +1
N 1.52179230 +1 -0.67046087 +1 -2.09903518 +1
N -3.36410807 +1 -7.96175066 +1 -2.47039297 +1
N -5.75012559 +1 -1.86960429 +1 -3.74588733 +1
Ag 1.74439543 +1 11.42849687 +1 0.12447315 +1
Ag -4.60287949 +1 4.84581071 +1 -0.74670314 +1
Ag -6.18950548 +1 10.53078436 +1 -1.20774927 +1
C 0.35450796 +1 11.22630392 +1 1.60458643 +1
C -5.98772524 +1 4.65429987 +1 0.73950103 +1
C -7.57982429 +1 10.34936726 +1 0.27537664 +1
N 2.95955062 +1 11.59541378 +1 -1.16914354 +1
N -3.39537679 +1 5.01529429 +1 -2.04706290 +1
N -4.97926446 +1 10.68522218 +1 -2.50751147 +1
Ag 5.53545830 +1 -5.72756207 +1 5.80748576 +1
Ag 1.52816446 +1 -12.37360981 +1 3.89006125 +1
Ag -1.03611242 +1 -6.63906486 +1 3.45635063 +1
C 4.12132321 +1 -5.90646575 +1 7.26746509 +1
C 0.12495648 +1 -12.56138809 +1 5.35975650 +1
C -2.42200391 +1 -6.82579750 +1 4.94301396 +1
N 6.77797833 +1 -5.56961488 +1 4.53930935 +1
N 2.75254699 +1 -12.20648215 +1 2.60513613 +1
N 0.17264347 +1 -6.47033859 +1 2.15666091 +1
Ag 6.19583642 +1 6.75226443 +1 5.68407158 +1
Ag 3.74878008 +1 0.03726070 +1 4.66405831 +1
Ag -1.41995149 +1 5.54148003 +1 4.54338725 +1
C 4.80513147 +1 6.57024923 +1 7.16674523 +1
C 2.35835252 +1 -0.14502646 +1 6.14589976 +1
C -2.83058304 +1 5.35610596 +1 6.00698470 +1
N 7.41113991 +1 6.91061922 +1 4.38946742 +1
N 4.96148621 +1 0.19994891 +1 3.36783047 +1
N -0.19587464 +1 5.71454296 +1 3.25906042 +1
Ag 3.69498821 +1 -0.36838301 +1 -4.43475846 +1
Ag -1.17449960 +1 -7.66026112 +1 -4.79172345 +1
Ag -3.54960000 +1 -1.59237976 +1 -6.05950140 +1
C 2.31429550 +1 -0.56067688 +1 -2.94490655 +1
C -2.56972737 +1 -7.85142527 +1 -3.31429654 +1
C -4.95625240 +1 -1.76475594 +1 -4.59095987 +1
N 4.90495911 +1 -0.20764134 +1 -5.73340973 +1
N 0.04840717 +1 -7.49532831 +1 -6.07815290 +1
N -2.31956281 +1 -1.43718984 +1 -7.33990552 +1
Ag 5.14921800 +1 11.89231319 +1 -3.49015571 +1
Ag -1.19239904 +1 5.30171869 +1 -4.35688229 +1
Ag -2.78831820 +1 10.98893816 +1 -4.82634516 +1
C 3.75399073 +1 11.70349809 +1 -2.01360063 +1
C -2.59835085 +1 5.12155605 +1 -2.88905161 +1
C -4.18687833 +1 10.79129286 +1 -3.35389873 +1
N 6.37084455 +1 12.04031147 +1 -4.77962139 +1
N 0.03079843 +1 5.46238853 +1 -5.64336005 +1
N -1.56550091 +1 11.15981898 +1 -6.11119014 +1
Ag 8.93984281 +1 -5.26237596 +1 2.19281877 +1
Ag 4.93095999 +1 -11.91295762 +1 0.27315431 +1
Ag 2.37468448 +1 -6.17891014 +1 -0.15294778 +1
C 7.57222589 +1 -5.46117754 +1 3.69498910 +1
C 3.54501550 +1 -12.09748412 +1 1.75929621 +1
C 0.97002677 +1 -6.36041050 +1 1.31549008 +1
N 10.13617340 +1 -5.09150280 +1 0.88198959 +1
N 6.14078583 +1 -11.75119362 +1 -1.02538837 +1
N 3.59656173 +1 -6.01706480 +1 -1.43980451 +1
Ag 9.60160950 +1 7.21493702 +1 2.07027034 +1
Ag 7.15191856 +1 0.50631483 +1 1.04855005 +1
Ag 1.97593886 +1 5.99662958 +1 0.91919919 +1
C 8.20709288 +1 7.01832974 +1 3.54664920 +1
C 5.75475416 +1 0.31129479 +1 2.52288882 +1
C 0.59614350 +1 5.81867331 +1 2.41218303 +1
N 10.82014467 +1 7.38364224 +1 0.78113153 +1
N 8.37406171 +1 0.67066166 +1 -0.23855764 +1
N 3.17793345 +1 6.16586905 +1 -0.38534095 +1
Tv 2.43560589 +1 25.71337695 +1 3.43545017 +1
Tv 11.03704567 +1 -9.44696196 +1 13.53081173 +1
Tv 6.81344806 +1 0.91684040 +1 -7.22651075 +1