SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 22:49:08 2021
No. of days remaining = 364
Empirical Formula: In24 F72 = 96 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Indium trifluoride (InF3) (ICSD 38306)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6398.05037 KCAL/MOL = -26769.44276 KJ/MOL
H.o.F. per unit cell = -266.58543 KCAL, for 24 unit cells, unit cell = In1 F3
TOTAL ENERGY = -34974.82843 EV
ELECTRONIC ENERGY = -142251623.71761 EV
CORE-CORE REPULSION = 142216648.88918 EV
VOLUME OF UNIT CELL = 212.478 CUBIC ANGSTROMS
DENSITY = 8.057 GRAMS/CC
A = 15.887 ANGSTROMS
B = 3.952 ANGSTROMS
C = 4.136 ANGSTROMS
ALPHA = 125.081 DEGREES
BETA = 89.621 DEGREES
GAMMA = 90.857 DEGREES
VOLUME OF CLUSTER = 849.91358 ANGSTROMS**3 = 511.830 CM**3/MOLE
GRADIENT NORM = 4.44466 = 0.45363 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 9.168194 EV
HOMO LUMO ENERGIES (EV) = -9.168 1.449
MOLECULAR WEIGHT = 4123.5648
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.02 GPa
Tv( 98) Pressure: 0.00 GPa
Tv( 99) Pressure: -0.09 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 3 MINUTES AND 8.906 SECONDS
COMPUTATION TIME = 3 MINUTES AND 7.802 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Indium trifluoride (InF3) (ICSD 38306)
In 0.15762699 +1 0.67928213 +1 0.33350844 +1
In -7.67410162 +1 0.61599904 +1 0.35315468 +1
In -10.18713046 +1 -0.52064091 +1 -1.45561908 +1
In -2.23560197 +1 -0.64550800 +1 -1.64900188 +1
In -5.08801657 +1 -1.74618869 +1 0.53089163 +1
In 2.94138533 +1 -1.57038012 +1 0.20648749 +1
F 4.46521778 +1 -0.04849663 +1 1.04604956 +1
F 3.77407152 +1 -0.04499041 +1 -0.96636829 +1
F 4.96396451 +1 -1.98507660 +1 -0.46597784 +1
F -3.38487743 +1 -2.24230605 +1 1.64590575 +1
F -4.14784471 +1 -0.05165642 +1 -2.22151158 +1
F -3.39915008 +1 -1.91660030 +1 -0.56355981 +1
F -5.86587670 +1 1.89755756 +1 -3.33878169 +1
F -6.92920238 +1 -1.11105889 +1 1.32796864 +1
F -5.88840819 +1 -0.15823020 +1 -0.48339120 +1
F 1.73920867 +1 0.26669755 +1 -2.54195531 +1
F 0.80262621 +1 -1.33562896 +1 -0.06758228 +1
F 1.40470961 +1 1.82377005 +1 -0.85233823 +1
F -0.40077094 +1 0.26050608 +1 -1.65833177 +1
F -1.71294295 +1 -2.60586532 +1 3.18449692 +1
F -1.68578113 +1 -0.21186218 +1 0.39142021 +1
F -8.31247246 +1 -1.19262199 +1 -0.52910015 +1
F -9.18693585 +1 -2.14688087 +1 1.40430568 +1
F -8.54607731 +1 0.07734891 +1 2.22118427 +1
In 0.15857489 +1 0.60589263 +1 4.30471957 +1
In -7.79852630 +1 0.66363302 +1 4.17643569 +1
In -10.26722944 +1 -0.99839646 +1 2.75868618 +1
In -2.20974457 +1 -0.74859013 +1 2.35004728 +1
In -5.18014589 +1 -1.77943431 +1 4.46294854 +1
In 2.73708950 +1 -1.61456364 +1 4.19881821 +1
F 4.27523771 +1 -0.21806600 +1 4.90925471 +1
F 3.73004391 +1 -0.42158890 +1 2.89009636 +1
F 4.45524873 +1 -2.50964697 +1 3.41378640 +1
F -3.22196891 +1 -2.25837190 +1 4.89427933 +1
F -4.00615805 +1 -0.13277281 +1 1.26386095 +1
F -3.99853850 +1 -0.50749198 +1 3.39273094 +1
F -5.75960049 +1 1.54775543 +1 0.66206544 +1
F -6.45191356 +1 -0.42307500 +1 5.37116627 +1
F -6.18977068 +1 -0.31968503 +1 3.22333750 +1
F 2.11425245 +1 0.15340390 +1 0.79755604 +1
F 0.62441117 +1 -1.37885036 +1 3.72355047 +1
F 1.87594411 +1 0.41128054 +1 3.26814530 +1
F -0.38116692 +1 0.16460922 +1 2.30304774 +1
F -1.29299429 +1 -2.68963532 +1 7.20164599 +1
F -1.67961082 +1 -0.34393578 +1 4.34884569 +1
F -9.13054324 +1 -0.92180470 +1 4.53571741 +1
F -9.36115261 +1 -2.76747847 +1 5.89455773 +1
F -8.41600268 +1 0.23073009 +1 6.25381630 +1
In 0.30215097 +1 3.85121698 +1 -1.67362942 +1
In -7.53602071 +1 4.12849651 +1 -1.95286309 +1
In -10.40547809 +1 3.25510401 +1 -3.61631852 +1
In -2.34864668 +1 3.41276907 +1 -3.88082380 +1
In -5.05681186 +1 1.57023441 +1 -1.45133823 +1
In 3.08360843 +1 1.64623362 +1 -1.94165005 +1
F 4.97878590 +1 2.44119105 +1 -1.97504609 +1
F 4.27430225 +1 4.55141569 +1 -2.95158713 +1
F 3.65646938 +1 2.28242440 +1 -3.84084846 +1
F -3.14011363 +1 1.04100152 +1 -0.65562710 +1
F -4.42083351 +1 3.29845059 +1 -4.14804808 +1
F -3.31631081 +1 2.61245976 +1 -2.09340984 +1
F -5.63940003 +1 4.81768290 +1 -5.89909287 +1
F -6.93104147 +1 2.31529949 +1 -1.15747755 +1
F -6.75056572 +1 3.94979953 +1 -3.89455335 +1
F 2.31019526 +1 3.61333744 +1 -4.93816035 +1
F 1.41468113 +1 2.58858368 +1 -2.86716135 +1
F 2.08905689 +1 4.83768116 +1 -2.22260966 +1
F -0.90182669 +1 4.84250734 +1 -2.99439697 +1
F -1.09507493 +1 2.20455197 +1 1.35146944 +1
F -0.63922531 +1 2.36381456 +1 -0.62440516 +1
F -8.71331383 +1 2.60786002 +1 -2.59002172 +1
F -9.81707386 +1 0.95937243 +1 0.02278704 +1
F -9.28397241 +1 4.20918107 +1 -0.91035838 +1
In 0.46970700 +1 3.74394709 +1 1.98581144 +1
In -7.50298921 +1 3.70567193 +1 2.07277829 +1
In -10.43623941 +1 2.99289855 +1 0.32886760 +1
In -2.51112907 +1 2.92591304 +1 -0.00710443 +1
In -4.86994572 +1 1.24119533 +1 2.57027561 +1
In 3.15775026 +1 1.40117008 +1 2.03947999 +1
F 4.94110147 +1 2.39093338 +1 1.96099843 +1
F 4.27950347 +1 4.53633212 +1 1.03103258 +1
F 3.56199640 +1 2.14648912 +1 0.05769185 +1
F -2.73448870 +1 1.21358856 +1 3.05702336 +1
F -4.61679840 +1 3.27079481 +1 -0.35371741 +1
F -3.64753828 +1 2.55525352 +1 1.61060888 +1
F -5.55384974 +1 4.58627635 +1 -1.89138827 +1
F -6.90044913 +1 1.69033863 +1 2.42605703 +1
F -7.06978205 +1 4.36547008 +1 0.09824127 +1
F 1.42862543 +1 3.79411431 +1 0.08034800 +1
F 1.24400246 +1 1.94479126 +1 1.52238714 +1
F 2.18670857 +1 4.93680337 +1 1.78669431 +1
F -0.97017733 +1 4.51227965 +1 0.77650592 +1
F -1.02483870 +1 2.01106868 +1 5.27135560 +1
F -0.28704421 +1 2.41495728 +1 3.37674590 +1
F -8.40584748 +1 2.48481190 +1 0.69025316 +1
F -9.97787860 +1 0.83785805 +1 3.76563423 +1
F -8.66826709 +1 2.50503444 +1 3.20336666 +1
Tv 15.88336698 +1 -0.03637999 +1 -0.31737787 +1
Tv 0.03847989 +1 -0.43276909 +1 7.89215747 +1
Tv -0.01663292 +1 7.01940537 +1 -4.37630575 +1