SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 08:46:54 2021
No. of days remaining = 364
Empirical Formula: C8 I32 = 40 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Carbon tetraiodide (ZZZKDW01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 469.64848 KCAL/MOL = 1965.00926 KJ/MOL
H.o.F. per unit cell = 58.70606 KCAL, for 8 unit cells, unit cell = C1 I4
TOTAL ENERGY = -8127.51416 EV
ELECTRONIC ENERGY = -15015164.73690 EV
CORE-CORE REPULSION = 15007037.22274 EV
VOLUME OF UNIT CELL = 386.957 CUBIC ANGSTROMS
DENSITY = 4.460 GRAMS/CC
A = 11.222 ANGSTROMS
B = 5.876 ANGSTROMS
C = 5.869 ANGSTROMS
ALPHA = 90.148 DEGREES
BETA = 90.037 DEGREES
GAMMA = 89.936 DEGREES
VOLUME OF CLUSTER = 1547.82906 ANGSTROMS**3 = 932.124 CM**3/MOLE
GRADIENT NORM = 3.93559 = 0.62227 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.069774 EV
HOMO LUMO ENERGIES (EV) = -9.070 -1.887
MOLECULAR WEIGHT = 4157.0320
Pressure required to constrain translation vectors
Tv( 41) Pressure: -0.01 GPa
Tv( 42) Pressure: 0.01 GPa
Tv( 43) Pressure: -0.01 GPa
SCF CALCULATIONS = 7
WALL-CLOCK TIME = 2 MINUTES AND 59.533 SECONDS
COMPUTATION TIME = 2 MINUTES AND 57.733 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Carbon tetraiodide (ZZZKDW01)
I -0.55395051 +1 -0.08460878 +1 -0.14048074 +1
C 1.64974596 +1 -0.14198772 +1 -0.22786713 +1
I 2.44230341 +1 1.91826349 +1 -0.24454634 +1
I 2.28559616 +1 -1.19321676 +1 -2.05981435 +1
I 2.43130678 +1 -1.20827802 +1 1.53926578 +1
I 6.21031101 +1 0.83533198 +1 1.48924496 +1
C 8.41045415 +1 0.78234361 +1 1.41089416 +1
I 9.19954285 +1 2.84390871 +1 1.38885903 +1
I 9.04941078 +1 -0.27174836 +1 -0.42238694 +1
I 9.18939129 +1 -0.28046277 +1 3.17982783 +1
I -3.81746592 +1 4.80670832 +1 0.02757217 +1
C -1.61336907 +1 4.74622246 +1 -0.06037073 +1
I -0.82000633 +1 6.80373461 +1 -0.07378550 +1
I -0.98070485 +1 3.69801505 +1 -1.89784923 +1
I -0.83121188 +1 3.67337445 +1 1.70361507 +1
I 2.93455534 +1 5.75426668 +1 1.65041621 +1
C 5.13861055 +1 5.68707654 +1 1.55803439 +1
I 5.94160266 +1 7.74149890 +1 1.55222151 +1
I 5.76029302 +1 4.64267140 +1 -0.28485788 +1
I 5.91196146 +1 4.59931748 +1 3.31599338 +1
I -3.82056033 +1 -2.39055695 +1 4.17325993 +1
C -1.61726404 +1 -2.44910538 +1 4.06883070 +1
I -0.82593655 +1 -0.38962487 +1 4.03350748 +1
I -0.99627601 +1 -3.51153304 +1 2.23796058 +1
I -0.82481398 +1 -3.50782688 +1 5.83553351 +1
I 2.90901926 +1 -1.49501745 +1 5.81157249 +1
C 5.11349714 +1 -1.54724185 +1 5.71664828 +1
I 5.89278506 +1 0.51676016 +1 5.66735969 +1
I 5.73784428 +1 -2.61078545 +1 3.88602749 +1
I 5.91008488 +1 -2.59489978 +1 7.48735777 +1
I -7.08089958 +1 2.50231785 +1 4.34405993 +1
C -4.87847109 +1 2.43615916 +1 4.23442347 +1
I -4.08321911 +1 4.49434348 +1 4.19922598 +1
I -4.26716106 +1 1.37614712 +1 2.39871125 +1
I -4.08539103 +1 1.37562520 +1 5.99989733 +1
I -0.36713947 +1 3.42565942 +1 5.97502675 +1
C 1.83553576 +1 3.35409858 +1 5.86276220 +1
I 2.63923533 +1 5.40941822 +1 5.83079688 +1
I 2.44046697 +1 2.30099234 +1 4.01922232 +1
I 2.63336664 +1 2.28060243 +1 7.61771057 +1
Tv -6.92857273 +1 -4.38627807 +1 -7.66075137 +1
Tv -6.52956570 +1 9.76552544 +1 0.29490879 +1
Tv -6.52229700 +1 -4.65640822 +1 8.57607713 +1