SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 01:38:05 2021
No. of days remaining = 363
Empirical Formula: O48 Na8 Cr8 Si16 = 80 atoms
MS=12 MERS=(2,1,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Kosmochlor_(Si2CrNaO6)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4420.57602 KCAL/MOL = -18495.69008 KJ/MOL
H.o.F. per unit cell = -552.57200 KCAL, for 8 unit cells, unit cell = O6 Na1 Cr1 Si2
TOTAL ENERGY = -18122.93281 EV
ELECTRONIC ENERGY = -57074292.40322 EV
CORE-CORE REPULSION = 57056169.47042 EV
VOLUME OF UNIT CELL = 487.571 CUBIC ANGSTROMS
DENSITY = 3.094 GRAMS/CC
A = 5.320 ANGSTROMS
B = 9.249 ANGSTROMS
C = 10.102 ANGSTROMS
ALPHA = 90.025 DEGREES
BETA = 78.750 DEGREES
GAMMA = 90.017 DEGREES
VOLUME OF CLUSTER = 975.14178 ANGSTROMS**3 = 587.244 CM**3/MOLE
GRADIENT NORM = 3.74766 = 0.41900 PER ATOM
(SZ) = 12.000000
(S**2) = 156.075960
NO. OF ALPHA ELECTRONS = 216
NO. OF BETA ELECTRONS = 192
IONIZATION POTENTIAL = 8.048950 EV
ALPHA SOMO LUMO (EV) = -8.049 0.351
BETA SOMO LUMO (EV) = -9.863 -0.028
MOLECULAR WEIGHT = 1817.2254
Pressure required to constrain translation vectors
Tv( 81) Pressure: -0.02 GPa
Tv( 82) Pressure: 0.10 GPa
Tv( 83) Pressure: 0.00 GPa
SCF CALCULATIONS = 12
WALL-CLOCK TIME = 11 MINUTES AND 47.082 SECONDS
COMPUTATION TIME = 11 MINUTES AND 42.881 SECONDS
FINAL GEOMETRY OBTAINED
MS=12 MERS=(2,1,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Kosmochlor_(Si2CrNaO6)
Na 0.31668223 +1 0.09987722 +1 0.39128832 +1
Na -4.75587152 +1 -4.48387358 +1 0.05933379 +1
O -3.30841790 +1 2.47593420 +1 -0.54334122 +1
O -0.95951723 +1 3.94844924 +1 0.31294809 +1
O -0.96145252 +1 1.77261760 +1 -1.14218662 +1
Cr -4.71530403 +1 0.95668900 +1 0.02761925 +1
Si -7.68387028 +1 2.67260399 +1 -0.00270890 +1
O -6.09784679 +1 2.50529573 +1 0.58186832 +1
O -8.42179676 +1 4.00444588 +1 -0.29134913 +1
O -8.45554444 +1 1.84559242 +1 1.18669088 +1
Si -6.79543764 +1 -1.95988756 +1 -0.28967277 +1
Si -2.43735437 +1 0.94269363 +1 2.61285336 +1
Si -6.03180460 +1 5.56499896 +1 -2.89752059 +1
Si -2.67890408 +1 -1.98713768 +1 0.38053873 +1
Si -6.99367658 +1 0.94936437 +1 -2.55937728 +1
Si -1.91636028 +1 5.53610974 +1 -2.22666745 +1
Na -0.36182086 +1 3.43956017 +1 2.93995497 +1
O -4.02434858 +1 1.11286150 +1 2.03001507 +1
O -5.40472227 +1 1.09973056 +1 -1.97823761 +1
O -6.03549121 +1 -0.63602624 +1 -0.01842180 +1
O -5.29268887 +1 4.23230120 +1 -2.61151080 +1
O -3.41722458 +1 -0.65483432 +1 0.09182625 +1
O -2.67592506 +1 4.21275390 +1 -2.50016017 +1
O -6.03863093 +1 -2.81629639 +1 -1.46820505 +1
O -1.66678828 +1 1.77056021 +1 1.42388468 +1
O -6.74248471 +1 -2.81168625 +1 1.09776931 +1
O -3.44946385 +1 -2.81468259 +1 1.56996345 +1
O -7.75055472 +1 1.80119768 +1 -1.37791417 +1
O -2.74638274 +1 -2.85673662 +1 -0.99603001 +1
Cr 0.36112682 +1 5.54059891 +1 0.36228105 +1
Cr -3.99789137 +1 2.61961704 +1 -2.54746343 +1
Si -1.71916066 +1 2.62540543 +1 0.03842073 +1
O -8.38405564 +1 -2.10915957 +1 -0.87213024 +1
O -1.09249565 +1 -2.15733447 +1 0.96515276 +1
Na -5.43678609 +1 -1.14377423 +1 2.60741785 +1
O -7.61751366 +1 5.73224574 +1 -3.48216257 +1
O -0.32769633 +1 5.68478786 +1 -1.64393746 +1
O -1.69970584 +1 -0.38973680 +1 2.90142653 +1
O -7.75405947 +1 -0.37395455 +1 -2.83307025 +1
Cr -0.40255376 +1 -2.00289553 +1 2.96959896 +1
Na 1.72418815 +1 0.05788772 +1 -4.74305198 +1
Na -3.34864898 +1 -4.52501351 +1 -5.07277368 +1
O -1.90053441 +1 2.43434529 +1 -5.67568955 +1
O 0.44804709 +1 3.90631680 +1 -4.82016261 +1
O 0.44546969 +1 1.73080196 +1 -6.27503169 +1
Cr -3.30736460 +1 0.91585411 +1 -5.10379789 +1
Si -6.27671751 +1 2.63014177 +1 -5.13474414 +1
O -4.69048925 +1 2.46174498 +1 -4.55063773 +1
O -7.01572144 +1 3.96216767 +1 -5.42143301 +1
O -7.04864404 +1 1.80269592 +1 -3.94557600 +1
Si -5.38794703 +1 -2.00074995 +1 -5.42225607 +1
Si -1.02853934 +1 0.90204764 +1 -2.51784928 +1
Si -4.62483615 +1 5.52292389 +1 -8.02930354 +1
Si -1.27081503 +1 -2.02774439 +1 -4.75226484 +1
Si -5.58614340 +1 0.90849046 +1 -7.69068881 +1
Si -0.50857240 +1 5.49617156 +1 -7.35876655 +1
Na 1.04662490 +1 3.39735097 +1 -2.19279622 +1
O -2.61526349 +1 1.07132218 +1 -3.10076679 +1
O -3.99704577 +1 1.05908983 +1 -7.11013495 +1
O -4.62695652 +1 -0.67730199 +1 -5.15160207 +1
O -3.88400083 +1 4.19180942 +1 -7.74115818 +1
O -2.00926417 +1 -0.69487891 +1 -5.03840199 +1
O -1.26778494 +1 4.17264013 +1 -7.63149718 +1
O -4.63093028 +1 -2.85540828 +1 -6.60176794 +1
O -0.25795272 +1 1.72747380 +1 -3.70924219 +1
O -5.33414904 +1 -2.85274754 +1 -4.03427616 +1
O -2.04094655 +1 -2.85778344 +1 -3.56239139 +1
O -6.34380477 +1 1.76092256 +1 -6.51087995 +1
O -1.33798168 +1 -2.89406243 +1 -6.13010053 +1
Cr 1.76835543 +1 5.49894849 +1 -4.76919644 +1
Cr -2.59034340 +1 2.57924326 +1 -7.67930310 +1
Si -0.31132548 +1 2.58308849 +1 -5.09426532 +1
O -6.97676014 +1 -2.15171730 +1 -6.00477823 +1
O 0.31545481 +1 -2.19806970 +1 -4.16759702 +1
Na -4.02623725 +1 -1.18705307 +1 -2.52538504 +1
O -6.21051416 +1 5.68882792 +1 -8.61368007 +1
O 1.08014859 +1 5.64344438 +1 -6.77581133 +1
O -0.28958487 +1 -0.42967279 +1 -2.22817028 +1
O -6.34682063 +1 -0.41501572 +1 -7.96368757 +1
Cr 1.00482354 +1 -2.04358546 +1 -2.16204946 +1
Tv 2.81357670 +1 -0.08307889 +1 -10.26187948 +1
Tv 0.07375274 +1 9.24866060 +1 -0.05176624 +1
Tv 10.07619615 +1 -0.08072797 +1 0.71965058 +1