SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 16:53:07 2021
No. of days remaining = 364
Empirical Formula: C16 H64 N8 In2 Cl14 = 104 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tetrakis(Dimethylammonium) hexachloro-indium(iii) chloride (FUVCAA)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -896.77121 KCAL/MOL = -3752.09075 KJ/MOL
H.o.F. per unit cell = -448.38561 KCAL, for 2 unit cells, unit cell = C8 H32 N4 In1 Cl7
TOTAL ENERGY = -8191.91254 EV
ELECTRONIC ENERGY = -25349646.70959 EV
CORE-CORE REPULSION = 25341454.79705 EV
VOLUME OF UNIT CELL = 998.980 CUBIC ANGSTROMS
DENSITY = 1.820 GRAMS/CC
A = 12.469 ANGSTROMS
B = 8.252 ANGSTROMS
C = 9.709 ANGSTROMS
ALPHA = 90.555 DEGREES
BETA = 90.501 DEGREES
GAMMA = 89.703 DEGREES
GRADIENT NORM = 11.93069 = 1.16990 PER ATOM
NO. OF FILLED LEVELS = 136
IONIZATION POTENTIAL = 10.455860 EV
HOMO LUMO ENERGIES (EV) = -10.456 -0.608
MOLECULAR WEIGHT = 1094.7172
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.36 GPa
Tv( 106) Pressure: 0.10 GPa
Tv( 107) Pressure: -0.16 GPa
SCF CALCULATIONS = 43
WALL-CLOCK TIME = 17 MINUTES AND 39.051 SECONDS
COMPUTATION TIME = 17 MINUTES AND 16.854 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tetrakis(Dimethylammonium) hexachloro-indium(iii) chloride (FUVCAA)
In 0.15474604 +1 0.03842545 +1 -0.08181864 +1
Cl 2.62084927 +1 0.12384790 +1 -0.17711911 +1
Cl 0.11657082 +1 2.53394115 +1 -0.09727575 +1
Cl 0.11877380 +1 -0.10539903 +1 -2.58385781 +1
Cl -0.10675558 +1 0.00698197 +1 2.37847268 +1
Cl 0.17137472 +1 -2.45479759 +1 -0.10012621 +1
Cl -2.34338220 +1 0.13152728 +1 -0.23164009 +1
In 6.37533964 +1 -1.64347377 +1 -4.55271290 +1
Cl 4.37407300 +1 -3.04665604 +1 -4.92763516 +1
Cl 5.00134695 +1 -0.03077881 +1 -3.25382438 +1
Cl 6.87815168 +1 -3.03756829 +1 -2.53968422 +1
Cl 6.20282327 +1 -0.22739741 +1 -6.57485830 +1
Cl 7.79335927 +1 -3.28391353 +1 -5.79461580 +1
Cl 8.37616247 +1 -0.24918759 +1 -3.94536237 +1
Cl -0.94290335 +1 -4.45534514 +1 -4.18347100 +1
Cl 1.86035422 +1 2.77711613 +1 -6.42190836 +1
N -1.91319918 +1 2.50349535 +1 -2.51688749 +1
C -1.09586612 +1 3.38746419 +1 -3.40656582 +1
C -3.01480350 +1 1.83260602 +1 -3.28076851 +1
H -2.33088665 +1 3.07615570 +1 -1.72832918 +1
H -1.30260744 +1 1.77594309 +1 -2.09449286 +1
N 1.61382429 +1 -0.17794246 +1 -6.95729541 +1
C 0.52615160 +1 -0.49219828 +1 -5.97597901 +1
C 2.95700763 +1 -0.15795598 +1 -6.28598961 +1
H 1.42605235 +1 0.75708921 +1 -7.40227748 +1
H 1.62820074 +1 -0.89490097 +1 -7.71259186 +1
N 1.39809997 +1 5.71718681 +1 -6.88427803 +1
C 2.54825319 +1 5.96113939 +1 -7.81362971 +1
C 1.82993983 +1 5.84633467 +1 -5.45393482 +1
H 1.00767023 +1 4.75145789 +1 -7.04800769 +1
H 0.64340425 +1 6.40752383 +1 -7.07529441 +1
N -2.16592323 +1 -2.40982963 +1 -2.34348138 +1
C -2.83778359 +1 -3.53501144 +1 -1.61428532 +1
C -2.96451393 +1 -2.02619759 +1 -3.55277744 +1
H -1.19685762 +1 -2.70020667 +1 -2.63119212 +1
H -2.07960354 +1 -1.58107366 +1 -1.71441535 +1
N 2.89179514 +1 2.95752801 +1 -1.62324535 +1
C 2.70151783 +1 2.59548778 +1 -3.06658115 +1
C 4.28676960 +1 2.67641496 +1 -1.15357340 +1
H 2.67677867 +1 3.97241061 +1 -1.48126285 +1
H 2.21174851 +1 2.42035921 +1 -1.04051599 +1
N 2.79038991 +1 -2.22993033 +1 -2.31750067 +1
C 3.55666291 +1 -3.05353508 +1 -1.32252542 +1
C 1.76827819 +1 -3.07044745 +1 -3.02314785 +1
H 2.32376258 +1 -1.43038132 +1 -1.84110297 +1
H 3.45213700 +1 -1.81863581 +1 -3.01317921 +1
N 0.67833127 +1 -6.56761969 +1 -0.27962065 +1
C 1.71871227 +1 -5.75761907 +1 0.43661239 +1
C 0.06901038 +1 -5.80739860 +1 -1.41774407 +1
H 1.09478798 +1 -7.46366632 +1 -0.63080019 +1
H -0.07171680 +1 -6.83319470 +1 0.39789489 +1
N 6.79141830 +1 2.51380759 +1 -5.01857683 +1
C 5.44283581 +1 2.90236345 +1 -5.55073666 +1
C 6.90574114 +1 2.79168256 +1 -3.55077915 +1
H 6.97154038 +1 1.50433017 +1 -5.20711629 +1
H 7.53639165 +1 3.04593467 +1 -5.52441804 +1
H -0.28132409 +1 3.85792344 +1 -2.82786446 +1
H -0.63725119 +1 2.81338292 +1 -4.23145966 +1
H -1.71966130 +1 4.19530282 +1 -3.83232717 +1
H -3.70266718 +1 1.33393800 +1 -2.57194855 +1
H -2.60121736 +1 1.07449246 +1 -3.96470645 +1
H -3.61188125 +1 2.56103743 +1 -3.85664791 +1
H 0.69414832 +1 -1.46856102 +1 -5.49039630 +1
H -0.45077199 +1 -0.52671467 +1 -6.49120669 +1
H 0.46949130 +1 0.28894206 +1 -5.19289209 +1
H 2.91040949 +1 0.29277225 +1 -5.27952099 +1
H 3.35252070 +1 -1.18274149 +1 -6.20749368 +1
H 3.66072184 +1 0.45536566 +1 -6.87946124 +1
H 3.34355730 +1 5.20765921 +1 -7.65350820 +1
H 2.21490899 +1 5.88551077 +1 -8.86326096 +1
H 2.97767969 +1 6.96882851 +1 -7.66760923 +1
H 1.04884444 +1 5.42539891 +1 -4.79339780 +1
H 2.75883412 +1 5.28269691 +1 -5.25308878 +1
H 1.98213519 +1 6.90672247 +1 -5.19948635 +1
H -2.22954349 +1 -3.83965600 +1 -0.74500318 +1
H -2.95051703 +1 -4.41948482 +1 -2.27342086 +1
H -3.83744390 +1 -3.24176153 +1 -1.25356081 +1
H -3.97435892 +1 -1.70677466 +1 -3.25733040 +1
H -3.05392394 +1 -2.86841112 +1 -4.26431712 +1
H -2.46206954 +1 -1.19669030 +1 -4.08293572 +1
H 2.70858119 +1 1.50076146 +1 -3.20660096 +1
H 3.48445485 +1 3.04211975 +1 -3.70420320 +1
H 1.73146829 +1 2.97779143 +1 -3.43535877 +1
H 4.38089776 +1 2.91193543 +1 -0.07769078 +1
H 4.55422958 +1 1.61500138 +1 -1.28987546 +1
H 5.01925121 +1 3.29738921 +1 -1.69439386 +1
H 2.89219276 +1 -3.45435442 +1 -0.53641170 +1
H 4.07072477 +1 -3.89799782 +1 -1.81551467 +1
H 4.32849410 +1 -2.44121545 +1 -0.82363024 +1
H 1.05322002 +1 -3.50974327 +1 -2.30746607 +1
H 2.24342409 +1 -3.89526705 +1 -3.58022779 +1
H 1.19544662 +1 -2.45882164 +1 -3.74230122 +1
H 2.10283224 +1 -6.31361928 +1 1.31154456 +1
H 2.58491707 +1 -5.53959386 +1 -0.21402304 +1
H 1.29908856 +1 -4.80788955 +1 0.80940658 +1
H -0.73097353 +1 -6.40578075 +1 -1.89180283 +1
H 0.81661056 +1 -5.58040805 +1 -2.19469618 +1
H -0.37741727 +1 -4.85888054 +1 -1.07431718 +1
H 4.64740919 +1 2.24785756 +1 -5.14724912 +1
H 5.42377069 +1 2.80293034 +1 -6.65110166 +1
H 5.19962891 +1 3.95162337 +1 -5.30900941 +1
H 6.13211568 +1 2.25069647 +1 -2.98031586 +1
H 7.89061597 +1 2.46215092 +1 -3.17281519 +1
H 6.80284987 +1 3.86926250 +1 -3.33836306 +1
Tv -8.26709032 +1 -5.37150774 +1 7.63390207 +1
Tv 5.56862029 +1 -0.01449010 +1 6.09023973 +1
Tv -3.08343981 +1 8.79805645 +1 2.71288827 +1