SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 09:55:02 2021
No. of days remaining = 364
Empirical Formula: N8 As4 Se12 F24 = 48 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(1,2,4-Triseleno-3,5-diazolium) bis(hexafluoroarsenate) (KAZBIW)
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1084.26761 KCAL/MOL = -4536.57566 KJ/MOL
H.o.F. per unit cell = -271.06690 KCAL, for 4 unit cells, unit cell = N2 As1 Se3 F6
TOTAL ENERGY = -15087.61372 EV
ELECTRONIC ENERGY = -20705915.86755 EV
CORE-CORE REPULSION = 20690828.25383 EV
VOLUME OF UNIT CELL = 1349.145 CUBIC ANGSTROMS
DENSITY = 2.234 GRAMS/CC
A = 11.209 ANGSTROMS
B = 11.118 ANGSTROMS
C = 11.911 ANGSTROMS
ALPHA = 86.064 DEGREES
BETA = 111.962 DEGREES
GAMMA = 81.521 DEGREES
GRADIENT NORM = 4.81448 = 0.69491 PER ATOM
NO. OF FILLED LEVELS = 150
IONIZATION POTENTIAL = 5.691184 EV
HOMO LUMO ENERGIES (EV) = -5.691 -1.261
MOLECULAR WEIGHT = 1815.2216
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.04 GPa
Tv( 50) Pressure: 0.05 GPa
Tv( 51) Pressure: 0.03 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 11.488 SECONDS
COMPUTATION TIME = 11.221 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(1,2,4-Triseleno-3,5-diazolium) bis(hexafluoroarsenate) (KAZBIW)
As 0.55649080 +1 0.13095267 +1 0.05604683 +1
Se -2.65372385 +1 -0.77299365 +1 -2.92264522 +1
Se -5.25959056 +1 0.35353290 +1 -4.63899529 +1
N -5.06403280 +1 0.88610376 +1 -6.15881833 +1
N -3.86139282 +1 -0.13394039 +1 -3.79138358 +1
Se -4.30055589 +1 1.34570259 +1 -7.64548250 +1
Se -0.52523773 +1 -4.73539578 +1 6.34970733 +1
Se -2.10057403 +1 -1.77814291 +1 2.20979676 +1
Se -0.17440196 +1 -4.37061553 +1 3.10786035 +1
N -0.16209402 +1 -4.67781855 +1 4.74632340 +1
N -1.22921623 +1 -3.04005915 +1 2.63409906 +1
Se -6.51464835 +1 4.05628470 +1 -0.74339186 +1
Se -5.66997474 +1 0.23488466 +1 2.50339203 +1
Se -4.32497860 +1 1.63668998 +1 -0.15635266 +1
N -5.41723781 +1 2.89490709 +1 -0.56272604 +1
N -4.80456016 +1 0.76187126 +1 1.22258165 +1
Se 1.68555545 +1 -6.91751742 +1 -0.45315019 +1
Se 0.82912508 +1 -3.25464083 +1 -3.81149829 +1
Se -0.55882170 +1 -4.56734479 +1 -1.12564186 +1
N 0.54191693 +1 -5.78781293 +1 -0.66597323 +1
N -0.05660118 +1 -3.74055719 +1 -2.52716195 +1
As -6.61275515 +1 -3.55654670 +1 4.49206421 +1
F -6.25485380 +1 -5.22784620 +1 4.47668919 +1
F -4.95707311 +1 -3.17891772 +1 4.56580006 +1
F -7.04876990 +1 -1.91873497 +1 4.46613448 +1
F -8.28196876 +1 -3.97222056 +1 4.35084607 +1
F -6.73388387 +1 -3.59925366 +1 6.18390865 +1
F -6.55089111 +1 -3.56246429 +1 2.78328352 +1
As 1.93846696 +1 0.46773564 +1 -5.64954579 +1
F 1.63353931 +1 2.14614413 +1 -5.56128836 +1
F 0.27030125 +1 0.14405218 +1 -5.71286529 +1
F 2.31514571 +1 -1.18836859 +1 -5.68852204 +1
F 3.62285488 +1 0.81647445 +1 -5.50733926 +1
F 2.05061678 +1 0.56906459 +1 -7.33679710 +1
F 1.88527288 +1 0.40028408 +1 -3.94329808 +1
As -5.12043132 +1 -2.78647416 +1 -1.01191809 +1
F -3.95827046 +1 -4.01573905 +1 -1.14801879 +1
F -6.17284823 +1 -1.45861802 +1 -0.91662317 +1
F -3.83820092 +1 -1.63805621 +1 -1.53559145 +1
F -6.33111032 +1 -3.87149130 +1 -0.57211345 +1
F -5.48451712 +1 -2.96201624 +1 -2.65878175 +1
F -4.63133770 +1 -2.51367084 +1 0.58251883 +1
F -0.45888695 +1 1.49263442 +1 -0.01513715 +1
F 1.50011676 +1 -1.28382813 +1 0.12371414 +1
F -0.76137228 +1 -0.75285860 +1 0.79061735 +1
F 1.85032580 +1 1.00028256 +1 -0.61205092 +1
F 1.04056435 +1 0.56762040 +1 1.62477028 +1
F -0.00269246 +1 -0.34165778 +1 -1.47882498 +1
Tv 3.44041820 +1 9.89126852 +1 -3.99535953 +1
Tv 10.70408959 +1 -2.52508598 +1 -1.63311457 +1
Tv 2.34566762 +1 -1.17061336 +1 11.61858501 +1