SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Mon Feb 22 23:57:34 2021
No. of days remaining = 365
Empirical Formula: C16 H16 N8 Sb8 F40 = 88 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(mu-2-Pyrazine)-decafluoro-di-antimony (TUSBAK)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2117.81084 KCAL/MOL = -8860.92053 KJ/MOL
H.o.F. per unit cell = -264.72635 KCAL, for 8 unit cells, unit cell = C2 H2 N1 Sb1 F5
TOTAL ENERGY = -23292.53302 EV
ELECTRONIC ENERGY = -51772995.16381 EV
CORE-CORE REPULSION = 51749702.63079 EV
VOLUME OF UNIT CELL = 1138.756 CUBIC ANGSTROMS
DENSITY = 2.996 GRAMS/CC
A = 13.746 ANGSTROMS
B = 8.858 ANGSTROMS
C = 9.352 ANGSTROMS
ALPHA = 90.212 DEGREES
BETA = 89.925 DEGREES
GAMMA = 90.422 DEGREES
GRADIENT NORM = 9.16343 = 0.97683 PER ATOM
NO. OF FILLED LEVELS = 220
IONIZATION POTENTIAL = 10.241222 EV
HOMO LUMO ENERGIES (EV) = -10.241 -2.205
MOLECULAR WEIGHT = 2054.2920
Pressure required to constrain translation vectors
Tv( 89) Pressure: 0.09 GPa
Tv( 90) Pressure: 0.21 GPa
Tv( 91) Pressure: 0.16 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 7 MINUTES AND 12.195 SECONDS
COMPUTATION TIME = 7 MINUTES AND 9.359 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(mu-2-Pyrazine)-decafluoro-di-antimony (TUSBAK)
Sb 0.38410616 +1 1.27207265 +1 0.15693462 +1
F 1.96795362 +1 2.38135868 +1 0.01519940 +1
F -0.52439712 +1 3.00717933 +1 -0.69194388 +1
F -1.46304113 +1 0.69998477 +1 0.15246374 +1
F 0.68220727 +1 -0.63588673 +1 0.17219640 +1
F 1.10023274 +1 1.20498841 +1 1.95264856 +1
N 0.63527331 +1 1.06202401 +1 -1.95426016 +1
C 0.26746346 +1 -0.07651767 +1 -2.63329873 +1
C 1.17531094 +1 2.04236666 +1 -2.74424268 +1
H -0.23226877 +1 -0.93168643 +1 -2.11205969 +1
H 1.46582891 +1 3.04858020 +1 -2.34138384 +1
C 0.46634512 +1 -0.23538672 +1 -4.01696510 +1
N 1.02708151 +1 0.74174401 +1 -4.80883304 +1
Sb 1.31914292 +1 0.51353973 +1 -6.91715486 +1
F -0.30765745 +1 -0.54639165 +1 -6.76184991 +1
F 2.15669242 +1 -1.26956291 +1 -6.05226515 +1
F 3.19962993 +1 0.90985888 +1 -6.74688788 +1
F 0.85463075 +1 2.37758491 +1 -7.05996671 +1
F 0.54363465 +1 0.55075516 +1 -8.69321429 +1
C 1.39330174 +1 1.87342595 +1 -4.13384712 +1
H 1.91417140 +1 2.71785397 +1 -4.64917871 +1
H 0.15082531 +1 -1.22564872 +1 -4.43464767 +1
Sb -6.85955403 +1 2.81130790 +1 2.15339101 +1
F -8.20804581 +1 3.64212472 +1 1.01857375 +1
F -5.96726474 +1 4.74763802 +1 1.86118078 +1
F -5.21015722 +1 2.70901404 +1 3.14960783 +1
F -7.04283554 +1 0.89429593 +1 2.06711717 +1
F -8.52248815 +1 2.56152199 +1 3.11519862 +1
N -5.80397288 +1 2.65050276 +1 0.29789819 +1
C -4.94110476 +1 1.62227577 +1 0.03631794 +1
C -5.91320804 +1 3.57335624 +1 -0.71883359 +1
H -4.73106276 +1 0.82498278 +1 0.79109520 +1
H -6.56167299 +1 4.48180907 +1 -0.62655905 +1
C -4.23953595 +1 1.50083038 +1 -1.18858157 +1
N -4.33905965 +1 2.42502491 +1 -2.19493131 +1
Sb -3.24942237 +1 2.27251939 +1 -4.02986064 +1
F -1.92958967 +1 1.40109132 +1 -2.90718736 +1
F -4.20320030 +1 0.37885137 +1 -3.79713617 +1
F -4.80382290 +1 2.57199329 +1 -5.14061993 +1
F -3.26621602 +1 4.20131630 +1 -3.95056520 +1
F -1.62417450 +1 2.51597524 +1 -5.05090536 +1
C -5.21114374 +1 3.45633000 +1 -1.93367573 +1
H -5.41584395 +1 4.25081298 +1 -2.69390292 +1
H -3.60843537 +1 0.57883211 +1 -1.28014836 +1
Sb -1.39619800 +1 -6.11743791 +1 0.87554521 +1
F 0.13586371 +1 -4.91767084 +1 0.97452225 +1
F -2.00345587 +1 -4.65459700 +1 -0.57426980 +1
F -3.08543452 +1 -6.78618684 +1 0.22558331 +1
F -1.48089194 +1 -7.15821647 +1 2.49564340 +1
F 0.12847768 +1 -7.28541216 +1 0.62844841 +1
N -2.33359723 +1 -4.56010907 +1 2.01253357 +1
C -3.31226444 +1 -4.80429228 +1 2.93553719 +1
C -2.01649596 +1 -3.22817609 +1 1.86280732 +1
H -3.70209528 +1 -5.83681934 +1 3.11428625 +1
H -1.25706532 +1 -2.88088373 +1 1.11722482 +1
C -3.91655545 +1 -3.77819837 +1 3.70371845 +1
N -3.60885128 +1 -2.45199319 +1 3.54770835 +1
Sb -4.54990414 +1 -0.88797256 +1 4.67492461 +1
F -6.08847545 +1 -2.06319672 +1 4.58504606 +1
F -3.89964882 +1 -2.30736140 +1 6.12766960 +1
F -2.89554528 +1 -0.05892478 +1 5.23795840 +1
F -4.22051961 +1 0.16155733 +1 3.08755692 +1
F -5.99826252 +1 0.36096165 +1 4.96161044 +1
C -2.63040080 +1 -2.20650141 +1 2.61253580 +1
H -2.26346797 +1 -1.16952947 +1 2.41087774 +1
H -4.65912357 +1 -4.13521569 +1 4.46335447 +1
Sb -6.31955298 +1 -2.95593186 +1 0.03881177 +1
F -4.86224810 +1 -3.89168025 +1 0.93037027 +1
F -7.41735212 +1 -4.57272639 +1 0.93766324 +1
F -8.14281317 +1 -2.62730856 +1 -0.50422297 +1
F -5.57829144 +1 -1.86492020 +1 -1.36386680 +1
F -5.45592270 +1 -1.57532203 +1 1.08861966 +1
N -6.15540481 +1 -4.57237745 +1 -1.35593641 +1
C -6.42873510 +1 -4.42268770 +1 -2.68762600 +1
C -5.77462315 +1 -5.84502376 +1 -0.99147393 +1
H -6.81025824 +1 -3.45735652 +1 -3.10467856 +1
H -5.55585211 +1 -6.11498742 +1 0.07304160 +1
C -6.27987062 +1 -5.47774096 +1 -3.62346704 +1
N -5.92224466 +1 -6.74750197 +1 -3.25665221 +1
Sb -5.78814000 +1 -8.36962880 +1 -4.63999759 +1
F -7.20870263 +1 -7.41641783 +1 -5.55354679 +1
F -4.61851489 +1 -6.80559995 +1 -5.49896610 +1
F -4.04140380 +1 -8.91476369 +1 -4.01302197 +1
F -6.36082601 +1 -9.42616072 +1 -3.12756639 +1
F -6.59089585 +1 -9.77789878 +1 -5.69285924 +1
C -5.65746321 +1 -6.89986608 +1 -1.91488698 +1
H -5.31581626 +1 -7.87949094 +1 -1.49549252 +1
H -6.45624040 +1 -5.18847137 +1 -4.69242622 +1
Tv 1.10748341 +1 12.24149163 +1 -6.15367666 +1
Tv 2.80281915 +1 -4.03286226 +1 -7.37228620 +1
Tv 8.82791041 +1 0.72404104 +1 3.00175127 +1