SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Mon Feb 22 23:39:11 2021
No. of days remaining = 365
Empirical Formula: C8 H48 N8 O16 Ge4 = 84 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(Ethylenediamine)-tetrahydroxy-germanium(iv) (NOHHIC)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1311.62168 KCAL/MOL = -5487.82510 KJ/MOL
H.o.F. per unit cell = -327.90542 KCAL, for 4 unit cells, unit cell = C2 H12 N2 O4 Ge1
TOTAL ENERGY = -8214.49061 EV
ELECTRONIC ENERGY = -26857710.96451 EV
CORE-CORE REPULSION = 26849496.47391 EV
VOLUME OF UNIT CELL = 525.887 CUBIC ANGSTROMS
DENSITY = 2.535 GRAMS/CC
A = 6.695 ANGSTROMS
B = 9.113 ANGSTROMS
C = 8.967 ANGSTROMS
ALPHA = 105.975 DEGREES
BETA = 89.783 DEGREES
GAMMA = 90.984 DEGREES
GRADIENT NORM = 16.98824 = 1.85357 PER ATOM
NO. OF FILLED LEVELS = 116
IONIZATION POTENTIAL = 9.719935 EV
HOMO LUMO ENERGIES (EV) = -9.720 -0.260
MOLECULAR WEIGHT = 802.8712
Pressure required to constrain translation vectors
Tv( 85) Pressure: -0.66 GPa
Tv( 86) Pressure: -0.53 GPa
Tv( 87) Pressure: -0.49 GPa
SCF CALCULATIONS = 33
WALL-CLOCK TIME = 6 MINUTES AND 38.375 SECONDS
COMPUTATION TIME = 6 MINUTES AND 34.626 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(Ethylenediamine)-tetrahydroxy-germanium(iv) (NOHHIC)
Ge -0.15050411 +1 0.15416766 +1 -0.07486381 +1
O -3.24400960 +1 -4.08317831 +1 -2.45005506 +1
H -3.05026689 +1 -3.28792526 +1 -2.97129227 +1
O -2.20713738 +1 -4.56937196 +1 -0.12648636 +1
H -2.72225274 +1 -3.83605649 +1 0.10856966 +1
N -0.75730918 +1 -3.23762720 +1 -1.99277851 +1
H -0.99150629 +1 -2.59589819 +1 -1.21718718 +1
H -1.03218769 +1 -2.81154585 +1 -2.90091633 +1
C 0.66734646 +1 -3.63433412 +1 -1.94052561 +1
H 1.36348275 +1 -2.76620412 +1 -1.75997611 +1
H 0.96529327 +1 -4.10132144 +1 -2.90887811 +1
O -2.67567298 +1 -6.48514802 +1 -1.57187938 +1
H -2.24307620 +1 -7.05837034 +1 -0.90263951 +1
O -1.32920367 +1 -5.31134978 +1 -3.49092449 +1
H -0.96101433 +1 -6.14236544 +1 -3.70951439 +1
N -0.09571604 +1 -5.79595757 +1 -1.15142209 +1
H 0.35081585 +1 -6.39602620 +1 -1.86594473 +1
H -0.32509491 +1 -6.38376309 +1 -0.33151842 +1
C 0.78739687 +1 -4.65684891 +1 -0.80182842 +1
H 1.86635313 +1 -4.95672532 +1 -0.68034547 +1
H 0.45132437 +1 -4.20177850 +1 0.16146786 +1
Ge -1.86465068 +1 -4.96318440 +1 -1.83447059 +1
O -1.52721483 +1 1.01751568 +1 -0.70869178 +1
H -1.31172176 +1 1.82161021 +1 -1.21558363 +1
O -0.41577826 +1 0.60870251 +1 1.62427558 +1
H -0.38936424 +1 1.50888247 +1 1.88772985 +1
N 1.00144907 +1 1.85032739 +1 -0.24001815 +1
H 0.83898094 +1 2.50903271 +1 0.54341603 +1
H 0.71122088 +1 2.31334087 +1 -1.12318395 +1
C 2.41467134 +1 1.40503013 +1 -0.26993466 +1
H 3.14710512 +1 2.24904147 +1 -0.11475427 +1
H 2.64118600 +1 0.94044075 +1 -1.25990957 +1
O -0.93518611 +1 -1.37632780 +1 0.18145463 +1
H -0.50434759 +1 -1.98151391 +1 0.81548257 +1
O 0.34901880 +1 -0.21078645 +1 -1.74729158 +1
H 0.37936109 +1 -1.09155628 +1 -2.04760328 +1
N 1.61816930 +1 -0.72427449 +1 0.57286400 +1
H 1.98318607 +1 -1.35029507 +1 -0.16306934 +1
H 1.36666474 +1 -1.26238319 +1 1.41751539 +1
C 2.58356552 +1 0.36826793 +1 0.84912972 +1
H 3.65434410 +1 0.01392157 +1 0.88011755 +1
H 2.37048707 +1 0.83666306 +1 1.83615562 +1
Ge -1.77753520 +1 -2.37393160 +1 -5.57423914 +1
O -0.40922841 +1 -3.24975689 +1 -4.94568760 +1
H -0.62108114 +1 -4.05579005 +1 -4.44373461 +1
O -1.51465933 +1 -2.82056430 +1 -7.27778260 +1
H -1.46886907 +1 -3.71508234 +1 -7.54568646 +1
N -2.93206746 +1 -4.06922397 +1 -5.42599525 +1
H -2.75493130 +1 -4.70501069 +1 -6.22772506 +1
H -2.64708380 +1 -4.54963189 +1 -4.55257017 +1
C -4.34649138 +1 -3.62647112 +1 -5.41017543 +1
H -5.07533297 +1 -4.46992092 +1 -5.58320697 +1
H -4.58453281 +1 -3.17104928 +1 -4.41927950 +1
O -0.98322141 +1 -0.84965297 +1 -5.81853671 +1
H -1.39315164 +1 -0.25247046 +1 -6.47195169 +1
O -2.30182560 +1 -2.01799107 +1 -3.90332146 +1
H -2.31819784 +1 -1.13658044 +1 -3.60200664 +1
N -3.53778428 +1 -1.49431089 +1 -6.23583587 +1
H -3.90073936 +1 -0.88095394 +1 -5.48141953 +1
H -3.27753924 +1 -0.94039144 +1 -7.07195625 +1
C -4.50623554 +1 -2.57834086 +1 -6.52146175 +1
H -5.57487832 +1 -2.21239831 +1 -6.54744089 +1
H -4.29527871 +1 -3.03442628 +1 -7.51371008 +1
Ge -0.06543046 +1 2.71219366 +1 -3.84031413 +1
O 1.31328280 +1 1.83236654 +1 -3.21781944 +1
H 1.10981186 +1 1.03972968 +1 -2.69617670 +1
O 0.23215485 +1 2.25296220 +1 -5.53939261 +1
H 0.98245124 +1 1.74780104 +1 -5.75299097 +1
N -1.18928917 +1 1.01183751 +1 -3.66664007 +1
H -0.95007623 +1 0.37097411 +1 -4.44598125 +1
H -0.92693069 +1 0.58180042 +1 -2.75796100 +1
C -2.61224201 +1 1.41428257 +1 -3.73443304 +1
H -3.31046421 +1 0.54934177 +1 -3.92760622 +1
H -2.92338534 +1 1.87858551 +1 -2.76948464 +1
O 0.76415149 +1 4.22307460 +1 -4.12841218 +1
H 0.31897925 +1 4.81252985 +1 -4.77200248 +1
O -0.59588145 +1 3.05962866 +1 -2.18225038 +1
H -0.84130000 +1 3.91964326 +1 -1.92008981 +1
N -1.82577669 +1 3.56942034 +1 -4.51977292 +1
H -2.25725439 +1 4.16716277 +1 -3.79381276 +1
H -1.59262905 +1 4.15999817 +1 -5.33572309 +1
C -2.72066242 +1 2.44148961 +1 -4.87056360 +1
H -3.79617970 +1 2.75480786 +1 -4.99141073 +1
H -2.38799160 +1 1.98386556 +1 -5.83267898 +1
Tv 6.32720415 +1 1.92976966 +1 1.03338719 +1
Tv 0.13638725 +1 -5.05144165 +1 7.58396069 +1
Tv -2.85052900 +1 8.12596669 +1 2.49830285 +1