SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 02:16:41 2021
No. of days remaining = 364
Empirical Formula: C16 H48 N4 Ge4 Cl12 = 84 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetramethylammonium trichloro-germanium(ii) (TMACGE20)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -776.63943 KCAL/MOL = -3249.45940 KJ/MOL
H.o.F. per unit cell = -194.15986 KCAL, for 4 unit cells, unit cell = C4 H12 N1 Ge1 Cl3
TOTAL ENERGY = -6938.60949 EV
ELECTRONIC ENERGY = -18549403.05744 EV
CORE-CORE REPULSION = 18542464.44795 EV
VOLUME OF UNIT CELL = 816.519 CUBIC ANGSTROMS
DENSITY = 2.059 GRAMS/CC
A = 8.556 ANGSTROMS
B = 8.070 ANGSTROMS
C = 11.874 ANGSTROMS
ALPHA = 89.386 DEGREES
BETA = 94.757 DEGREES
GAMMA = 92.158 DEGREES
GRADIENT NORM = 13.18862 = 1.43900 PER ATOM
NO. OF FILLED LEVELS = 116
IONIZATION POTENTIAL = 8.772436 EV
HOMO LUMO ENERGIES (EV) = -8.772 -1.414
MOLECULAR WEIGHT = 1012.3780
Pressure required to constrain translation vectors
Tv( 85) Pressure: 0.12 GPa
Tv( 86) Pressure: 0.16 GPa
Tv( 87) Pressure: 1.05 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 7 MINUTES AND 58.266 SECONDS
COMPUTATION TIME = 7 MINUTES AND 45.690 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetramethylammonium trichloro-germanium(ii) (TMACGE20)
Ge -0.18034712 +1 -0.71146702 +1 0.06268984 +1
Cl 8.40770773 +1 0.10123510 +1 -0.81083119 +1
Cl 9.88069034 +1 3.28764592 +1 -1.11172927 +1
Cl 6.28729838 +1 2.29870547 +1 -0.10952898 +1
Ge 8.54400486 +1 2.06030699 +1 0.52221106 +1
Ge 4.65406432 +1 -2.77865703 +1 4.62612872 +1
Cl 5.70116377 +1 -3.83397838 +1 2.74644863 +1
Cl 5.04204264 +1 -0.62463743 +1 3.89160155 +1
Cl 6.46692431 +1 -2.66401009 +1 6.22386151 +1
Ge 3.61464623 +1 4.36904815 +1 -4.31170983 +1
Cl 3.75815953 +1 2.48971592 +1 -2.97538136 +1
Cl 3.57478048 +1 6.17941453 +1 -2.73194643 +1
Cl 1.77715298 +1 3.71559465 +1 -5.81261835 +1
Cl -1.46930008 +1 -0.42643977 +1 2.13550769 +1
Cl 0.57528644 +1 1.49240880 +1 0.00213941 +1
Cl 1.68086326 +1 -1.22303033 +1 1.40022394 +1
N 0.82704145 +1 0.04484426 +1 -5.17466804 +1
C 0.04723876 +1 0.95955746 +1 -4.28012492 +1
C 2.27226010 +1 0.09643890 +1 -4.78676124 +1
C 0.31219719 +1 -1.35306790 +1 -5.02600760 +1
C 0.65841786 +1 0.47905222 +1 -6.59599777 +1
N 3.36468155 +1 3.43648156 +1 1.64573152 +1
C 2.14250107 +1 3.93866214 +1 2.36160670 +1
C 3.22883444 +1 3.72492021 +1 0.17876028 +1
C 3.50084127 +1 1.95715704 +1 1.85248484 +1
C 4.57499629 +1 4.13547089 +1 2.19611945 +1
N 4.87018850 +1 -1.63557864 +1 -0.75055080 +1
C 5.91671672 +1 -1.87912499 +1 -1.79532344 +1
C 5.50912219 +1 -1.19081268 +1 0.53093146 +1
C 4.11840768 +1 -2.90757380 +1 -0.49288836 +1
C 3.94888097 +1 -0.55630569 +1 -1.23542657 +1
N -0.52484067 +1 4.66741806 +1 -2.23258837 +1
C 0.51692229 +1 4.96446058 +1 -3.26659219 +1
C -1.80201836 +1 5.36090250 +1 -2.59019404 +1
C -0.76901400 +1 3.19196943 +1 -2.22060089 +1
C -0.04254798 +1 5.10785019 +1 -0.88182138 +1
H -1.03164337 +1 0.94150201 +1 -4.53429520 +1
H 0.14447238 +1 0.64724253 +1 -3.22001511 +1
H 0.41375909 +1 1.99607011 +1 -4.37799376 +1
H 2.86762016 +1 -0.63428676 +1 -5.36891801 +1
H 2.40651657 +1 -0.15359583 +1 -3.71483635 +1
H 2.69643121 +1 1.10135337 +1 -4.94650389 +1
H 1.06010766 +1 -2.08998978 +1 -5.37640049 +1
H -0.00415242 +1 -1.54319194 +1 -3.98355112 +1
H -0.59298626 +1 -1.50669697 +1 -5.64581791 +1
H 1.12758056 +1 -0.23968355 +1 -7.29140269 +1
H -0.41101775 +1 0.54466492 +1 -6.87990349 +1
H 1.09499064 +1 1.47748012 +1 -6.77125963 +1
H 1.23451388 +1 3.41326497 +1 2.02600490 +1
H 2.22882352 +1 3.79517770 +1 3.45904344 +1
H 2.00180253 +1 5.02418760 +1 2.20542110 +1
H 2.57288781 +1 2.98960485 +1 -0.31743491 +1
H 2.84549454 +1 4.74364712 +1 0.00766131 +1
H 4.20697298 +1 3.66369035 +1 -0.34259793 +1
H 2.56338408 +1 1.42223914 +1 1.61705310 +1
H 3.76759052 +1 1.71250138 +1 2.89797728 +1
H 4.29050098 +1 1.53233056 +1 1.20729318 +1
H 5.45157313 +1 4.00301229 +1 1.53180689 +1
H 4.82644842 +1 3.73788055 +1 3.19609317 +1
H 4.39281184 +1 5.22432551 +1 2.29362968 +1
H 5.47365665 +1 -2.32261004 +1 -2.70748780 +1
H 6.70310520 +1 -2.57039081 +1 -1.43998898 +1
H 6.41174503 +1 -0.93755482 +1 -2.08435438 +1
H 6.21473409 +1 -1.95252643 +1 0.90140680 +1
H 4.74019913 +1 -1.03258423 +1 1.31255708 +1
H 6.06372361 +1 -0.24322764 +1 0.39634713 +1
H 3.45688779 +1 -3.17393182 +1 -1.33326760 +1
H 4.81801856 +1 -3.74892006 +1 -0.33289629 +1
H 3.48642511 +1 -2.82574953 +1 0.41018692 +1
H 3.51559009 +1 -0.81807063 +1 -2.21551762 +1
H 3.11022652 +1 -0.39455345 +1 -0.53113801 +1
H 4.48517390 +1 0.40555052 +1 -1.34071310 +1
H 0.10966973 +1 4.80325008 +1 -4.28627658 +1
H 1.39292201 +1 4.30424978 +1 -3.12164693 +1
H 0.85624798 +1 6.01820253 +1 -3.21750455 +1
H -2.01389882 +1 5.29244121 +1 -3.67370742 +1
H -2.65967065 +1 4.87920804 +1 -2.07522409 +1
H -1.79920486 +1 6.42183675 +1 -2.26722101 +1
H -1.26493705 +1 2.86798877 +1 -3.15435032 +1
H -1.42955218 +1 2.88953079 +1 -1.38915341 +1
H 0.17752518 +1 2.62884060 +1 -2.10734282 +1
H 0.99980245 +1 4.78043807 +1 -0.70728433 +1
H -0.65946859 +1 4.67498742 +1 -0.07104110 +1
H -0.08977566 +1 6.21669635 +1 -0.80040475 +1
Tv -2.56786868 +1 -8.10149542 +1 0.99263227 +1
Tv -4.70834264 +1 2.55289834 +1 6.03665072 +1
Tv -8.57943970 +1 2.81458868 +1 -7.71177556 +1