SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Fri Feb 26 11:32:36 2021
No. of days remaining = 363
Empirical Formula: C8 H40 N8 Ge4 S12 = 72 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Ethylenediammonium) bis((mu-2-sulfido)-disulfido-germanium) (WADWEE)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -285.00667 KCAL/MOL = -1192.46789 KJ/MOL
H.o.F. per unit cell = -71.25167 KCAL, for 4 unit cells, unit cell = C2 H10 N2 Ge1 S3
TOTAL ENERGY = -5498.44550 EV
ELECTRONIC ENERGY = -13346565.55831 EV
CORE-CORE REPULSION = 13341067.11281 EV
VOLUME OF UNIT CELL = 810.824 CUBIC ANGSTROMS
DENSITY = 1.891 GRAMS/CC
A = 6.925 ANGSTROMS
B = 10.659 ANGSTROMS
C = 10.986 ANGSTROMS
ALPHA = 89.370 DEGREES
BETA = 89.812 DEGREES
GAMMA = 89.035 DEGREES
GRADIENT NORM = 12.69593 = 1.49623 PER ATOM
NO. OF FILLED LEVELS = 100
IONIZATION POTENTIAL = 9.563210 EV
HOMO LUMO ENERGIES (EV) = -9.563 -3.642
MOLECULAR WEIGHT = 923.5376
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.16 GPa
Tv( 74) Pressure: 0.32 GPa
Tv( 75) Pressure: -0.26 GPa
SCF CALCULATIONS = 287
WALL-CLOCK TIME = 1 HOUR 1 MINUTE AND 9.883 SECONDS
COMPUTATION TIME = 1 HOUR 1 MINUTE AND 7.850 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Ethylenediammonium) bis((mu-2-sulfido)-disulfido-germanium) (WADWEE)
Ge -0.03397337 +1 -0.15347805 +1 -0.09005721 +1
S 4.60595210 +1 0.24326211 +1 -0.14047100 +1
S 1.27332604 +1 1.70956697 +1 -0.03662747 +1
S 3.05068302 +1 1.45749868 +1 -3.13965785 +1
S -1.80536521 +1 0.22791903 +1 -1.16722259 +1
S 1.52751000 +1 -1.22860212 +1 -1.28175388 +1
S -0.23232331 +1 -0.97953874 +1 1.82974009 +1
Ge 2.83726804 +1 0.63151598 +1 -1.22035028 +1
Ge -1.19828511 +1 5.36844617 +1 -4.54028239 +1
S 0.14156739 +1 4.27002134 +1 -5.74141141 +1
S -3.10740137 +1 5.92425897 +1 -5.56906999 +1
S -1.55003850 +1 4.62246664 +1 -2.60870736 +1
Ge -2.49932955 +1 8.11734133 +1 -5.50731781 +1
S -3.83360459 +1 9.22907716 +1 -4.31415518 +1
S -0.59332781 +1 7.56096741 +1 -4.46969276 +1
S -2.14304321 +1 8.84708814 +1 -7.44351703 +1
N 3.89069886 +1 2.15575140 +1 2.43060273 +1
N 3.10968913 +1 -0.90461303 +1 2.76930359 +1
C 2.70133301 +1 1.56316844 +1 3.15052360 +1
C 2.98463137 +1 0.21118164 +1 3.78314170 +1
H 1.83710316 +1 1.49963881 +1 2.44045999 +1
H 2.37508090 +1 2.28798443 +1 3.94602338 +1
H 2.32163160 +1 -0.87998317 +1 2.08891503 +1
H 4.58153708 +1 2.52815677 +1 3.10455559 +1
H 2.13693836 +1 -0.04701948 +1 4.47612437 +1
H 3.99509864 +1 -0.85348239 +1 2.23624962 +1
H 3.09436985 +1 -1.83096984 +1 3.27891591 +1
H 3.57717053 +1 2.93438738 +1 1.81985173 +1
H 4.37372465 +1 1.45840747 +1 1.81740925 +1
N -2.48552435 +1 1.54031798 +1 2.23442682 +1
N -0.64758306 +1 4.08879012 +1 1.84073922 +1
C -2.83661743 +1 2.85030335 +1 1.56666909 +1
C -1.65849389 +1 3.51326522 +1 0.87356521 +1
H -3.29409468 +1 3.53775547 +1 2.32307980 +1
H -3.65055365 +1 2.65610217 +1 0.81537291 +1
H -1.11818799 +1 4.65258529 +1 2.57760890 +1
H -2.39629464 +1 0.78267886 +1 1.53586991 +1
H -2.04429725 +1 4.35689277 +1 0.23631928 +1
H -0.08459262 +1 3.35626711 +1 2.30591457 +1
H 0.01617579 +1 4.71356105 +1 1.30678288 +1
H -3.23417960 +1 1.27798940 +1 2.90358059 +1
H -1.59276021 +1 1.59385673 +1 2.77671178 +1
N -1.08110868 +1 -1.66005111 +1 -3.75985532 +1
N -0.29336389 +1 1.39846388 +1 -4.10821332 +1
C 0.11223255 +1 -1.07315038 +1 -4.47541782 +1
C -0.16750577 +1 0.27624816 +1 -5.11504752 +1
H 0.97374259 +1 -1.00946557 +1 -3.76208558 +1
H 0.43925940 +1 -1.80148353 +1 -5.26750336 +1
H 0.47879646 +1 1.36321484 +1 -3.41127889 +1
H -1.80991421 +1 -1.95122564 +1 -4.43390252 +1
H 0.68240548 +1 0.52880893 +1 -5.80735921 +1
H -1.19016644 +1 1.36581592 +1 -3.59500641 +1
H -0.24997390 +1 2.32267874 +1 -4.62230746 +1
H -0.78698394 +1 -2.49585550 +1 -3.21712952 +1
H -1.51134529 +1 -0.98731108 +1 -3.07980926 +1
N -4.64445794 +1 3.61719743 +1 -3.16612427 +1
N -6.48192022 +1 1.05521286 +1 -2.77805339 +1
C -4.29720431 +1 2.30494786 +1 -2.50158654 +1
C -5.47700130 +1 1.64237718 +1 -1.81098042 +1
H -3.83955379 +1 1.61883497 +1 -3.25922464 +1
H -3.48383615 +1 2.49614949 +1 -1.74876632 +1
H -6.00496836 +1 0.50508859 +1 -3.52044315 +1
H -4.75721420 +1 4.36850619 +1 -2.46429032 +1
H -5.09105341 +1 0.80451741 +1 -1.16608745 +1
H -7.05927285 +1 1.78070265 +1 -3.23586340 +1
H -7.13211840 +1 0.41509985 +1 -2.24489442 +1
H -3.88500089 +1 3.89154367 +1 -3.81785176 +1
H -5.52564004 +1 3.55885757 +1 -3.72859119 +1
H 3.89411359 +1 0.22853153 +1 4.43380968 +1
H -1.14436277 +1 2.82435633 +1 0.15891753 +1
H -1.07605811 +1 0.25722232 +1 -5.76712928 +1
H -5.99780817 +1 2.33416826 +1 -1.10405894 +1
Tv -2.92455752 +1 -6.13818337 +1 -1.31421355 +1
Tv -0.50119326 +1 -2.19455905 +1 10.41903188 +1
Tv 9.92828565 +1 -4.68830419 +1 -0.38633561 +1