SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:41:53 2021
No. of days remaining = 365
Empirical Formula: O32 Se16 = 48 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Selenium dioxide (SeO2) (ICSD 412233)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1887.39923 KCAL/MOL = -7896.87836 KJ/MOL
H.o.F. per unit cell = -117.96245 KCAL, for 16 unit cells, unit cell = O2 Se1
TOTAL ENERGY = -12019.88091 EV
ELECTRONIC ENERGY = -28718391.37112 EV
CORE-CORE REPULSION = 28706371.49021 EV
VOLUME OF UNIT CELL = 354.277 CUBIC ANGSTROMS
DENSITY = 4.161 GRAMS/CC
A = 5.283 ANGSTROMS
B = 8.331 ANGSTROMS
C = 8.346 ANGSTROMS
ALPHA = 87.644 DEGREES
BETA = 78.272 DEGREES
GAMMA = 98.997 DEGREES
VOLUME OF CLUSTER = 708.55428 ANGSTROMS**3 = 426.701 CM**3/MOLE
GRADIENT NORM = 4.39378 = 0.63419 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = -0.587161 EV
HOMO LUMO ENERGIES (EV) = 0.587 6.168
MOLECULAR WEIGHT = 1775.3408
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.03 GPa
Tv( 50) Pressure: -0.08 GPa
Tv( 51) Pressure: 0.21 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 1 MINUTE AND 12.180 SECONDS
COMPUTATION TIME = 1 MINUTE AND 10.930 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Selenium dioxide (SeO2) (ICSD 412233)
Se -0.35517107 +1 0.41884113 +1 -0.07038575 +1
Se -3.83655958 +1 1.73221583 +1 -0.18226778 +1
Se 1.62668237 +1 -4.50532673 +1 -0.98805042 +1
Se -2.68044293 +1 -3.29765538 +1 0.67883447 +1
Se 1.52598340 +1 1.24563094 +1 -2.90965989 +1
Se -2.94171497 +1 -0.00605014 +1 1.92353015 +1
Se 0.51545276 +1 -2.60103293 +1 1.54097331 +1
Se -3.41179257 +1 -4.73458703 +1 -2.46340579 +1
O 1.40816447 +1 -3.72870356 +1 0.57999823 +1
O -2.95214547 +1 -4.06728144 +1 -0.90487816 +1
O 0.70342698 +1 0.64325005 +1 -1.40881335 +1
O -4.37746128 +1 0.44987892 +1 0.96206564 +1
O -4.27498459 +1 0.86219269 +1 -1.58265040 +1
O 0.27839690 +1 1.38614151 +1 1.19154440 +1
O -3.49153090 +1 -4.20007952 +1 1.88666277 +1
O 1.31232916 +1 -3.15064302 +1 -2.04153731 +1
O -2.22574211 +1 0.79793375 +1 0.28042047 +1
O -5.33154077 +1 2.51427021 +1 0.35608576 +1
O 3.09593794 +1 -5.47534385 +1 -0.94653903 +1
O -1.01573574 +1 -3.32703143 +1 1.20882115 +1
O 2.44997334 +1 2.44678784 +1 -1.94844344 +1
O -2.97766146 +1 -1.66087009 +1 1.16967480 +1
O 0.10480029 +1 -1.09568047 +1 0.66977003 +1
O -4.29500826 +1 -6.33790556 +1 -2.20068582 +1
Se -0.37470418 +1 0.02487337 +1 5.35294737 +1
Se -3.66752579 +1 1.12804288 +1 4.53064938 +1
Se 0.85798289 +1 -4.02203691 +1 4.63266179 +1
Se -2.39853943 +1 -3.18235200 +1 5.77450431 +1
Se 1.20703914 +1 1.44611049 +1 2.67166176 +1
Se -3.41953742 +1 -0.33732382 +1 7.46076314 +1
Se 0.49791153 +1 -2.79608900 +1 7.31278435 +1
Se -4.45883521 +1 -4.51458439 +1 3.30392632 +1
O 1.68665083 +1 -3.25368051 +1 6.16247550 +1
O -3.52454200 +1 -3.81711466 +1 4.58784805 +1
O 0.53651214 +1 0.53296255 +1 4.01200103 +1
O -4.14054130 +1 0.22863065 +1 6.01650466 +1
O -3.98205797 +1 -0.20480650 +1 3.41498139 +1
O 0.06152353 +1 1.27206166 +1 6.58068286 +1
O -2.73378856 +1 -4.30818610 +1 6.99511076 +1
O 0.75418307 +1 -2.96518854 +1 3.24083154 +1
O -1.90680028 +1 0.64844107 +1 4.92809618 +1
O -5.23640451 +1 1.97568457 +1 4.81286177 +1
O 2.17578418 +1 -5.21605240 +1 4.52146861 +1
O -0.57256362 +1 -3.36878248 +1 5.87163379 +1
O 1.73097207 +1 2.93291442 +1 3.33254552 +1
O -2.69211853 +1 -1.78025454 +1 6.75502615 +1
O 0.60121408 +1 -1.05563628 +1 6.85647136 +1
O -4.99766021 +1 -6.25176236 +1 3.40573941 +1
Tv -0.08908699 +1 -0.76923731 +1 10.53846096 +1
Tv 2.13434480 +1 8.02258403 +1 -0.70277830 +1
Tv 8.01707457 +1 -1.63212231 +1 1.64966420 +1