SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 23:13:25 2021
No. of days remaining = 364
Empirical Formula: In16 Cl48 = 64 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Indium trichloride (InCl3) (ICSD 1300752)
h=-128.4 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2094.84786 KCAL/MOL = -8764.84347 KJ/MOL
H.o.F. per unit cell = -130.92799 KCAL, for 16 unit cells, unit cell = In1 Cl3
TOTAL ENERGY = -13764.88908 EV
ELECTRONIC ENERGY = -33849277.15945 EV
CORE-CORE REPULSION = 33835512.27037 EV
VOLUME OF UNIT CELL = 359.981 CUBIC ANGSTROMS
DENSITY = 4.081 GRAMS/CC
A = 10.844 ANGSTROMS
B = 5.732 ANGSTROMS
C = 6.213 ANGSTROMS
ALPHA = 68.784 DEGREES
BETA = 90.265 DEGREES
GAMMA = 90.082 DEGREES
VOLUME OF CLUSTER = 1439.92401 ANGSTROMS**3 = 867.142 CM**3/MOLE
GRADIENT NORM = 13.06104 = 1.63263 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 9.997692 EV
HOMO LUMO ENERGIES (EV) = -9.998 -1.525
MOLECULAR WEIGHT = 3538.8640
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.05 GPa
Tv( 66) Pressure: 0.58 GPa
Tv( 67) Pressure: 0.09 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 28 MINUTES AND 38.711 SECONDS
COMPUTATION TIME = 28 MINUTES AND 25.704 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Indium trichloride (InCl3) (ICSD 1300752)
h=-128.4 hr=guess
In 0.07551785 +1 0.17162352 +1 -0.21883873 +1
Cl -5.27843582 +1 1.21259772 +1 -1.79758967 +1
Cl 1.57394782 +1 -1.03703491 +1 -1.81090632 +1
Cl 2.00298762 +1 0.25470608 +1 1.36751403 +1
Cl -0.64479751 +1 -2.05802532 +1 0.64867116 +1
Cl 0.80115934 +1 2.39937058 +1 -1.09403087 +1
Cl -2.64898237 +1 3.54156158 +1 -1.09151936 +1
Cl -4.06249564 +1 -0.92131560 +1 0.65547217 +1
Cl -1.40991719 +1 1.41700557 +1 1.35072718 +1
Cl -1.85325698 +1 0.06854676 +1 -1.79699829 +1
Cl 2.80056821 +1 -3.17412597 +1 0.63043050 +1
Cl 2.34254659 +1 -4.50414286 +1 -2.51840905 +1
In -3.34123872 +1 1.30453253 +1 -0.22345059 +1
In 0.86041981 +1 -3.26796572 +1 -0.93658859 +1
In 4.28531402 +1 -4.40794570 +1 -0.95235099 +1
Cl -4.84953990 +1 2.49280727 +1 1.37797938 +1
In 1.07286403 +1 3.29658545 +1 -4.94282006 +1
Cl -4.26771819 +1 4.35687111 +1 -6.53597717 +1
Cl 2.57092141 +1 2.09852532 +1 -6.54457646 +1
Cl 3.00743992 +1 3.38204516 +1 -3.36544538 +1
Cl 0.36567222 +1 1.06120602 +1 -4.07736696 +1
Cl 1.79216308 +1 5.52781968 +1 -5.81208550 +1
Cl -1.63798912 +1 6.66999446 +1 -5.80258869 +1
Cl -3.08493465 +1 2.21119878 +1 -4.06935494 +1
Cl -0.41349012 +1 4.53296723 +1 -3.36747805 +1
Cl -0.86328232 +1 3.18935943 +1 -6.51171799 +1
Cl 3.80205231 +1 -0.04782736 +1 -4.11716951 +1
Cl 3.34134643 +1 -1.36507188 +1 -7.26731115 +1
In -2.34653477 +1 4.43568501 +1 -4.93916172 +1
In 1.85828314 +1 -0.13567602 +1 -5.68198892 +1
In 5.28879731 +1 -1.26755108 +1 -5.71106856 +1
Cl -3.86231524 +1 5.63822565 +1 -3.35742859 +1
In 1.94236007 +1 5.92038532 +1 1.21585406 +1
Cl -3.41393592 +1 6.95138804 +1 -0.35982511 +1
Cl 3.44320264 +1 4.71404097 +1 -0.37474410 +1
Cl 3.86019824 +1 5.99470160 +1 2.81757293 +1
Cl 1.22714446 +1 3.68785755 +1 2.07976795 +1
Cl 2.67987116 +1 8.15134071 +1 0.36637836 +1
Cl -0.77396725 +1 9.28653541 +1 0.37119799 +1
Cl -2.20982169 +1 4.81997388 +1 2.09183194 +1
Cl 0.45176145 +1 7.15042151 +1 2.79199964 +1
Cl 0.01108451 +1 5.81459065 +1 -0.36016269 +1
Cl 4.67374962 +1 2.58004349 +1 2.04802652 +1
Cl 4.20302206 +1 1.23299771 +1 -1.09179883 +1
In -1.47966729 +1 7.04505082 +1 1.21617442 +1
In 2.72940108 +1 2.47989090 +1 0.48980865 +1
In 6.14657198 +1 1.32692805 +1 0.47213313 +1
Cl -2.96805351 +1 8.23745964 +1 2.83205162 +1
In 2.93659033 +1 9.04824211 +1 -3.48808852 +1
Cl -2.40537919 +1 10.09282018 +1 -5.09173657 +1
Cl 4.42650945 +1 7.85217525 +1 -5.09865570 +1
Cl 4.87404165 +1 9.12346650 +1 -1.91510555 +1
Cl 2.22736655 +1 6.81126107 +1 -2.62807957 +1
Cl 3.66336877 +1 11.27332617 +1 -4.36013234 +1
Cl 0.24423781 +1 12.40888640 +1 -4.35914746 +1
Cl -1.22801852 +1 7.96468409 +1 -2.61573886 +1
Cl 1.44305062 +1 10.27905216 +1 -1.91662291 +1
Cl 1.00732643 +1 8.94250097 +1 -5.06736205 +1
Cl 5.67622208 +1 5.71839650 +1 -2.67942137 +1
Cl 5.20315087 +1 4.38417440 +1 -5.81836054 +1
In -0.48430454 +1 10.18141003 +1 -3.49784563 +1
In 3.72495842 +1 5.61625188 +1 -4.23026625 +1
In 7.14911841 +1 4.47097009 +1 -4.26060176 +1
Cl -1.98217851 +1 11.39070725 +1 -1.90447580 +1
Tv 10.29594680 +1 -3.40190041 +1 -0.04543095 +1
Tv 1.99469232 +1 6.21503234 +1 -9.42347406 +1
Tv 3.74792026 +1 11.48752842 +1 2.89925333 +1