SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 03:19:28 2021
No. of days remaining = 364
Empirical Formula: Sn8 F32 = 40 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tin(iv) tetrafluoride (SnF4) (ICSD 78894)
H=-280 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2271.39976 KCAL/MOL = -9503.53661 KJ/MOL
H.o.F. per unit cell = -283.92497 KCAL, for 8 unit cells, unit cell = Sn1 F4
TOTAL ENERGY = -15650.62838 EV
ELECTRONIC ENERGY = -52514473.82964 EV
CORE-CORE REPULSION = 52498823.20126 EV
VOLUME OF UNIT CELL = 90.968 CUBIC ANGSTROMS
DENSITY = 7.108 GRAMS/CC
A = 6.484 ANGSTROMS
B = 4.012 ANGSTROMS
C = 3.514 ANGSTROMS
ALPHA = 89.160 DEGREES
BETA = 89.666 DEGREES
GAMMA = 84.385 DEGREES
VOLUME OF CLUSTER = 363.87248 ANGSTROMS**3 = 219.129 CM**3/MOLE
GRADIENT NORM = 4.89702 = 0.77429 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 7.534238 EV
HOMO LUMO ENERGIES (EV) = -7.534 1.884
MOLECULAR WEIGHT = 1557.4688
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.05 GPa
Tv( 42) Pressure: 0.01 GPa
Tv( 43) Pressure: 0.04 GPa
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 54.038 SECONDS
COMPUTATION TIME = 53.112 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tin(iv) tetrafluoride (SnF4) (ICSD 78894)
H=-280 hr=guess
Sn -0.53973976 +1 -0.23332773 +1 -0.26319342 +1
Sn -4.28899893 +1 0.18219738 +1 -0.25926477 +1
F 0.72908734 +1 1.41264135 +1 -0.00958195 +1
F 0.23787697 +1 0.54490738 +1 -2.04871642 +1
F -5.49756475 +1 -1.51388773 +1 -0.52817832 +1
F -5.13133493 +1 -0.58519228 +1 1.48988715 +1
F 1.24569088 +1 -0.83623715 +1 0.80116537 +1
F -2.26264918 +1 0.36916025 +1 -1.26536725 +1
F -2.57558236 +1 -0.43474312 +1 0.76013583 +1
F -6.05934442 +1 0.80289865 +1 -1.32016725 +1
Sn 1.12572167 +1 3.42840283 +1 -0.28717333 +1
Sn -2.62492639 +1 3.84319074 +1 -0.28370478 +1
F 2.34395329 +1 5.11931157 +1 -0.03027131 +1
F 1.95301840 +1 4.19955557 +1 -2.04404318 +1
F -3.88844685 +1 2.19527674 +1 -0.55066759 +1
F -3.41463744 +1 3.07063028 +1 1.49448501 +1
F 2.89081540 +1 2.79873407 +1 0.77605484 +1
F -0.58302624 +1 4.05047732 +1 -1.30786490 +1
F -0.89756455 +1 3.25100058 +1 0.71928315 +1
F -4.41518832 +1 4.43694100 +1 -1.34420382 +1
Sn 1.06795886 +1 -0.89073051 +1 -3.31488551 +1
Sn -2.68301946 +1 -0.47513330 +1 -3.31197609 +1
F 2.33217144 +1 0.75733193 +1 -3.04808367 +1
F 1.86421579 +1 -0.12085601 +1 -5.09049518 +1
F -3.90194330 +1 -2.16593578 +1 -3.56203981 +1
F -3.49312498 +1 -1.24972485 +1 -1.54683117 +1
F 2.85769588 +1 -1.48419142 +1 -2.25548808 +1
F -0.66088752 +1 -0.30247788 +1 -4.32079144 +1
F -0.97467731 +1 -1.09942295 +1 -2.29269569 +1
F -4.44841269 +1 0.15286761 +1 -4.37580602 +1
Sn 2.73315206 +1 2.76985479 +1 -3.34177234 +1
Sn -1.01633186 +1 3.18552942 +1 -3.33926620 +1
F 3.94579397 +1 4.46503164 +1 -3.07769298 +1
F 3.56453318 +1 3.54015285 +1 -5.09496135 +1
F -2.28698476 +1 1.54089008 +1 -3.59367420 +1
F -1.79792723 +1 2.41033858 +1 -1.55495795 +1
F 4.50349440 +1 2.15012813 +1 -2.27988793 +1
F 1.02225107 +1 3.38895860 +1 -4.36223619 +1
F 0.70927028 +1 2.58966667 +1 -2.33641267 +1
F -2.80353937 +1 3.78488753 +1 -4.40079260 +1
Tv 5.44254626 +1 -1.57203650 +1 3.15479124 +1
Tv 3.12248486 +1 7.39002143 +1 -0.09101067 +1
Tv 3.21037936 +1 -1.31992704 +1 -6.11198542 +1