SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 17:38:46 2021
No. of days remaining = 364
Empirical Formula: H48 O8 Si16 = 72 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Disilyl ether ((SiH3)2O)
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -847.42722 KCAL/MOL = -3545.63547 KJ/MOL
H.o.F. per unit cell = -105.92840 KCAL, for 8 unit cells, unit cell = H6 O1 Si2
TOTAL ENERGY = -4651.32282 EV
ELECTRONIC ENERGY = -6830947.50302 EV
CORE-CORE REPULSION = 6826296.18019 EV
VOLUME OF UNIT CELL = 619.509 CUBIC ANGSTROMS
DENSITY = 0.839 GRAMS/CC
A = 4.750 ANGSTROMS
B = 9.285 ANGSTROMS
C = 14.063 ANGSTROMS
ALPHA = 91.807 DEGREES
BETA = 88.502 DEGREES
GAMMA = 91.800 DEGREES
VOLUME OF CLUSTER = 1239.01745 ANGSTROMS**3 = 746.153 CM**3/MOLE
GRADIENT NORM = 3.21666 = 0.37909 PER ATOM
NO. OF FILLED LEVELS = 80
IONIZATION POTENTIAL = 11.024667 EV
HOMO LUMO ENERGIES (EV) = -11.025 0.577
MOLECULAR WEIGHT = 625.7424
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.01 GPa
Tv( 74) Pressure: 0.01 GPa
Tv( 75) Pressure: 0.01 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 14.918 SECONDS
COMPUTATION TIME = 14.848 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Disilyl ether ((SiH3)2O)
Si 0.81348849 +1 -0.10713494 +1 0.36253484 +1
Si -7.78537173 +1 3.39786416 +1 0.16773831 +1
Si -4.13564199 +1 6.09457407 +1 1.96911175 +1
O -3.57436534 +1 0.17003269 +1 -0.46919593 +1
O -8.05657003 +1 1.83430286 +1 0.03785796 +1
O 2.25712392 +1 -0.76811038 +1 0.25420698 +1
O -5.19983578 +1 6.98608786 +1 1.19188263 +1
Si -3.58408162 +1 1.43505360 +1 0.49250640 +1
Si -8.40217046 +1 0.28325945 +1 -0.05610981 +1
Si 3.72225931 +1 -1.37755504 +1 0.15340606 +1
Si -6.26003753 +1 7.78022973 +1 0.31274932 +1
H -2.35043719 +1 -1.93492962 +1 -1.02958663 +1
H -8.91173332 +1 4.16000131 +1 -0.35665984 +1
H 0.84798342 +1 1.06292086 +1 1.23137601 +1
H -4.22040513 +1 4.71278174 +1 1.51424732 +1
H -6.57890278 +1 7.03777168 +1 -0.90091156 +1
H 4.72745027 +1 -0.33367589 +1 0.33597344 +1
H -9.80430000 +1 0.09091059 +1 -0.41674375 +1
H -2.42178268 +1 1.41949282 +1 1.37449462 +1
H -4.70902530 +1 -1.98008948 +1 -1.07176138 +1
H -7.60841812 +1 3.78073308 +1 1.56478736 +1
H 0.35074381 +1 0.32968554 +1 -0.95117700 +1
H -2.78304087 +1 6.57485068 +1 1.71085111 +1
H -0.15450869 +1 -1.05293402 +1 0.89984953 +1
H -4.37278944 +1 6.12881004 +1 3.40379164 +1
H -3.52461341 +1 -0.84506834 +1 -2.77078406 +1
H -6.58848431 +1 3.78807046 +1 -0.56341701 +1
H -4.77325209 +1 1.47144109 +1 1.33268833 +1
H -8.17351776 +1 -0.40509601 +1 1.20654355 +1
H 3.96230326 +1 -2.01226785 +1 -1.13609656 +1
H -5.77056198 +1 9.09667638 +1 -0.07436059 +1
H -7.59813661 +1 -0.37789859 +1 -1.07803037 +1
H -3.53310562 +1 2.67243467 +1 -0.27884027 +1
H -7.50542522 +1 7.96092514 +1 1.05049897 +1
H 3.94381006 +1 -2.38349318 +1 1.18712218 +1
Si -3.53816539 +1 -1.15406438 +1 -1.34969027 +1
Si 2.81692168 +1 1.13462730 +1 -3.74853510 +1
Si -5.75796317 +1 4.61157945 +1 -3.97156310 +1
Si -2.21605280 +1 7.35419416 +1 -2.03539347 +1
O -1.54886431 +1 1.41991682 +1 -4.55441116 +1
O -6.04874561 +1 3.05239352 +1 -4.10059170 +1
O 4.25472214 +1 0.45965501 +1 -3.85735987 +1
O -3.24903613 +1 8.20568189 +1 -2.89489130 +1
Si -1.51484470 +1 2.69297769 +1 -3.60179267 +1
Si -6.39854350 +1 1.50409947 +1 -4.20864595 +1
Si 5.71460657 +1 -0.16149289 +1 -3.96242241 +1
Si -4.26065069 +1 9.00213989 +1 -3.82690600 +1
H -0.44863136 +1 -0.78812302 +1 -4.94256517 +1
H -6.86262621 +1 5.39039660 +1 -4.52021247 +1
H 2.85634801 +1 2.27455615 +1 -2.83803433 +1
H -2.52878914 +1 5.93296252 +1 -2.12933293 +1
H -4.58323421 +1 8.21869073 +1 -5.01373959 +1
H 6.72820095 +1 0.87926883 +1 -3.81491664 +1
H -7.76070075 +1 1.31787438 +1 -4.69933155 +1
H -0.39586714 +1 2.60715714 +1 -2.66800298 +1
H -2.78104399 +1 -0.64903608 +1 -5.25400829 +1
H -5.60466350 +1 4.99333267 +1 -2.57044379 +1
H 2.37625950 +1 1.62288113 +1 -5.05057094 +1
H -0.85854832 +1 7.55568232 +1 -2.53497275 +1
H 1.83131696 +1 0.18282663 +1 -3.25588079 +1
H -2.25379262 +1 7.75345300 +1 -0.63502904 +1
H -1.32425379 +1 0.35166957 +1 -6.82022404 +1
H -4.54079270 +1 4.98326874 +1 -4.67934012 +1
H -2.73276953 +1 2.82227384 +1 -2.81382211 +1
H -6.30400641 +1 0.83147016 +1 -2.92150102 +1
H 5.93507307 +1 -0.82669883 +1 -5.23979402 +1
H -3.70982876 +1 10.27941539 +1 -4.25951620 +1
H -5.50538815 +1 0.82294801 +1 -5.13994135 +1
H -1.33998711 +1 3.91670591 +1 -4.37794366 +1
H -5.51127983 +1 9.26571694 +1 -3.12215823 +1
H 5.94353200 +1 -1.14315372 +1 -2.90810392 +1
Si -1.52593044 +1 0.07751372 +1 -5.40669774 +1
Tv 3.74800070 +1 2.35626188 +1 -8.40642105 +1
Tv 7.35618064 +1 3.37050421 +1 4.55412543 +1
Tv 6.02283848 +1 -12.64444193 +1 -1.27432693 +1