SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 12:46:55 2021
No. of days remaining = 365
Empirical Formula: O32 Sr4 Ga8 Si8 = 52 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Paracelsian (SrGa2Si2O8)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3574.29419 KCAL/MOL = -14954.84688 KJ/MOL
H.o.F. per unit cell = -893.57355 KCAL, for 4 unit cells, unit cell = O8 Sr1 Ga2 Si2
TOTAL ENERGY = -10907.41893 EV
ELECTRONIC ENERGY = -32524011.76688 EV
CORE-CORE REPULSION = 32513104.34795 EV
VOLUME OF UNIT CELL = 626.077 CUBIC ANGSTROMS
DENSITY = 4.363 GRAMS/CC
A = 7.871 ANGSTROMS
B = 8.989 ANGSTROMS
C = 8.864 ANGSTROMS
ALPHA = 90.198 DEGREES
BETA = 86.738 DEGREES
GAMMA = 90.066 DEGREES
GRADIENT NORM = 4.64149 = 0.64366 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 7.990899 EV
HOMO LUMO ENERGIES (EV) = -7.991 -1.564
MOLECULAR WEIGHT = 1645.0248
Pressure required to constrain translation vectors
Tv( 53) Pressure: 0.19 GPa
Tv( 54) Pressure: -0.08 GPa
Tv( 55) Pressure: -0.09 GPa
SCF CALCULATIONS = 6
WALL-CLOCK TIME = 1 MINUTE AND 48.293 SECONDS
COMPUTATION TIME = 1 MINUTE AND 47.110 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Paracelsian (SrGa2Si2O8)
Sr 0.15392124 +1 -0.25071579 +1 -0.07514810 +1
Sr -4.27875297 +1 3.09860453 +1 -0.04613558 +1
Sr 1.65194006 +1 -1.31543329 +1 3.91550252 +1
Sr -2.77652320 +1 -4.64239405 +1 4.10808675 +1
Ga -1.67449548 +1 -1.46666713 +1 -2.67522163 +1
Si -1.38293052 +1 -1.86019029 +1 2.38726077 +1
O -0.72218346 +1 -1.29635471 +1 3.70760746 +1
O -2.31266495 +1 -0.74542419 +1 1.62426669 +1
O -0.22351256 +1 -2.14573237 +1 1.34864811 +1
O -0.22868706 +1 -2.01013457 +1 -1.49464210 +1
O -1.55736945 +1 0.04028728 +1 -1.42791214 +1
O -2.89557873 +1 -2.89433249 +1 -2.58732212 +1
O -2.47603025 +1 -3.00843361 +1 2.58408198 +1
Si -4.17665230 +1 -2.74575030 +1 -1.66588099 +1
Ga -3.90216048 +1 -2.18150715 +1 1.45605886 +1
O 4.12196688 +1 -0.81449538 +1 2.21349847 +1
O -4.66043644 +1 -4.19798899 +1 -1.32745523 +1
O -4.64509405 +1 -3.92677385 +1 1.50385053 +1
O -3.94505707 +1 -1.79447995 +1 -0.36012349 +1
Si 3.19068181 +1 0.29929377 +1 1.44989704 +1
Si 3.05013964 +1 -4.17845816 +1 2.32797378 +1
Ga 2.75274333 +1 -4.81223884 +1 -2.70570655 +1
O 3.60855925 +1 -1.79936708 +1 -2.59130482 +1
Ga 3.73295438 +1 -0.28891532 +1 -1.34899084 +1
Ga -0.69643473 +1 3.05563954 +1 -1.31358211 +1
Si -1.24494058 +1 2.61873574 +1 1.51272349 +1
O -1.90274415 +1 3.11745305 +1 0.16484331 +1
O -0.29927855 +1 -5.22129802 +1 2.42914929 +1
O -2.41048116 +1 2.38666769 +1 2.55932310 +1
O -2.14149841 +1 2.46168350 +1 -2.46968608 +1
O -0.81790588 +1 -4.47575053 +1 -2.41407669 +1
O 0.52034970 +1 1.62068911 +1 -1.32617116 +1
O -0.15489265 +1 1.45742403 +1 1.37536228 +1
Si 1.79940811 +1 1.72049667 +1 -2.25902286 +1
Ga 1.27309729 +1 2.32550300 +1 2.46057321 +1
O 2.10356743 +1 3.66187566 +1 1.41165302 +1
O 2.28429100 +1 0.25411363 +1 -2.52663089 +1
O 2.03103299 +1 0.58683319 +1 2.48699136 +1
O 1.55819079 +1 2.60757245 +1 -3.60623902 +1
O 2.87148808 +1 2.72040979 +1 -1.60306343 +1
O 2.52945979 +1 -0.27029509 +1 0.13256533 +1
O -3.91021376 +1 1.16161895 +1 -1.21825968 +1
O 4.28440499 +1 1.44629717 +1 1.25099748 +1
Si -2.62637449 +1 1.00904874 +1 -2.13465105 +1
Ga -3.14972936 +1 0.63958198 +1 2.60472743 +1
O -2.85290714 +1 0.06162824 +1 -3.44379242 +1
O -5.15750346 +1 -4.66001808 +1 3.89929605 +1
O 1.53586782 +1 -3.37863263 +1 -2.69299820 +1
O 1.96101546 +1 -3.01456482 +1 2.46374882 +1
Si 0.25666989 +1 -3.47675976 +1 -1.76092297 +1
Ga 0.53255146 +1 -3.88595020 +1 1.38056878 +1
O 0.49982263 +1 -4.36422338 +1 -0.41355371 +1
Tv 0.25066733 +1 -0.18803096 +1 -7.86460667 +1
Tv -0.01606383 +1 8.98655188 +1 -0.20508171 +1
Tv 8.86073067 +1 -0.01992008 +1 -0.22182713 +1