SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 00:11:12 2021
No. of days remaining = 365
Empirical Formula: O72 S24 = 96 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sulfur trioxide (SO3) (ICSD 654094)
h=-108.6 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3094.19762 KCAL/MOL = -12946.12286 KJ/MOL
H.o.F. per unit cell = -128.92490 KCAL, for 24 unit cells, unit cell = O3 S1
TOTAL ENERGY = -25510.67919 EV
ELECTRONIC ENERGY = -72630433.09413 EV
CORE-CORE REPULSION = 72604922.41494 EV
VOLUME OF UNIT CELL = 681.709 CUBIC ANGSTROMS
DENSITY = 2.340 GRAMS/CC
A = 4.736 ANGSTROMS
B = 13.656 ANGSTROMS
C = 10.540 ANGSTROMS
ALPHA = 90.150 DEGREES
BETA = 89.817 DEGREES
GAMMA = 89.786 DEGREES
VOLUME OF CLUSTER = 1363.41883 ANGSTROMS**3 = 821.069 CM**3/MOLE
GRADIENT NORM = 4.86751 = 0.49679 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 8.158893 EV
HOMO LUMO ENERGIES (EV) = -8.159 2.262
MOLECULAR WEIGHT = 1921.3968
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.00 GPa
Tv( 98) Pressure: 0.02 GPa
Tv( 99) Pressure: -0.01 GPa
SCF CALCULATIONS = 44
WALL-CLOCK TIME = 33 MINUTES AND 49.492 SECONDS
COMPUTATION TIME = 33 MINUTES AND 16.641 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sulfur trioxide (SO3) (ICSD 654094)
h=-108.6 hr=crc
O 0.18268300 +1 0.18759587 +1 0.23663930 +1
O -1.93665292 +1 -2.23664258 +1 -0.07023771 +1
O -1.17613202 +1 -6.90038266 +1 5.14330847 +1
O -9.55348820 +1 -0.43867696 +1 3.50043246 +1
O 1.66712255 +1 0.89589405 +1 2.12454569 +1
O -2.76296212 +1 0.03115761 +1 0.59910559 +1
O -1.87062068 +1 -4.55150464 +1 5.67340957 +1
O -8.17369129 +1 0.19970052 +1 5.49289869 +1
O 0.71192036 +1 -1.41584086 +1 2.06990283 +1
O -2.44598602 +1 -0.53368017 +1 -1.81822249 +1
O -3.59663349 +1 -6.29755536 +1 5.17301776 +1
O -7.10801327 +1 -0.94514332 +1 3.54506650 +1
O -0.14639871 +1 -3.77613230 +1 1.95212634 +1
O -2.22092389 +1 -1.15899180 +1 -4.23742065 +1
O -5.32080900 +1 -8.01318733 +1 4.55062057 +1
O -6.03980854 +1 -2.18428324 +1 1.63758161 +1
O 1.55579985 +1 -3.05535349 +1 3.68009961 +1
O -3.31708913 +1 1.00202411 +1 -3.51148429 +1
O -5.91595538 +1 -5.57327400 +1 4.82443220 +1
O -4.81007520 +1 -1.75249681 +1 3.79844788 +1
O 2.19284958 +1 -3.13754900 +1 1.28203990 +1
O -4.42999520 +1 -1.16177646 +1 -3.02435624 +1
O -4.47526926 +1 -6.27240765 +1 2.93535974 +1
O -6.74674969 +1 -3.30975417 +1 3.77568839 +1
O 4.33635780 +1 -1.97613953 +1 1.68016773 +1
O -6.11538616 +1 -0.12547190 +1 -1.55132800 +1
O -3.91612424 +1 -3.93486766 +1 2.36536518 +1
O -6.83817622 +1 -3.47438538 +1 6.23541499 +1
O 3.72012470 +1 -2.59382709 +1 -0.70843269 +1
O -6.14542436 +1 -2.65258086 +1 -1.82022808 +1
O -2.85031409 +1 -5.80159681 +1 1.00335418 +1
O -8.60023881 +1 -4.69836982 +1 4.87525627 +1
O 2.45480047 +1 -0.85418496 +1 0.56686935 +1
O -4.27064332 +1 -1.48359598 +1 -0.64848669 +1
O -2.27094442 +1 -5.44206966 +1 3.40584835 +1
O -8.52189731 +1 -2.19898532 +1 4.96866247 +1
S 1.16836069 +1 -0.09521460 +1 1.22068064 +1
S -2.73007284 +1 -1.08107264 +1 -0.30050437 +1
S -2.04968038 +1 -5.78973561 +1 4.98197481 +1
S -8.47673333 +1 -0.67027959 +1 4.39881908 +1
S 0.97141016 +1 -3.02009143 +1 2.37703194 +1
S -3.02309854 +1 -0.38881403 +1 -3.36383821 +1
S -5.03927331 +1 -6.63151365 +1 4.43478932 +1
S -5.98652972 +1 -2.05134462 +1 3.04536273 +1
S 3.40882388 +1 -2.22446259 +1 0.62353022 +1
S -5.49822057 +1 -1.39378488 +1 -1.76987881 +1
S -3.39554485 +1 -5.25173308 +1 2.18955908 +1
S -7.68954878 +1 -3.63688369 +1 5.10340766 +1
O 0.99731799 +1 3.73460309 +1 3.24087339 +1
O -1.14456587 +1 1.32004981 +1 2.94698099 +1
O -0.35598255 +1 -3.32853114 +1 8.13345886 +1
O -8.73564001 +1 3.09859194 +1 6.48942582 +1
O 2.48375888 +1 4.48160882 +1 5.11121719 +1
O -1.96473666 +1 3.59256672 +1 3.60771993 +1
O -1.05755244 +1 -0.98207730 +1 8.66733688 +1
O -7.40624531 +1 3.76634135 +1 8.50568641 +1
O 1.54538775 +1 2.16291961 +1 5.09796598 +1
O -1.63912149 +1 3.02076442 +1 1.19165721 +1
O -2.77976885 +1 -2.73059635 +1 8.17142561 +1
O -6.28477762 +1 2.62784178 +1 6.58328553 +1
O 0.66673854 +1 -0.19076468 +1 4.98223836 +1
O -1.41215118 +1 2.41205381 +1 -1.23220350 +1
O -4.51027119 +1 -4.44460316 +1 7.55048069 +1
O -5.22001769 +1 1.40142060 +1 4.66328961 +1
O 2.37842628 +1 0.51431441 +1 6.70386012 +1
O -2.50203024 +1 4.56923171 +1 -0.49351305 +1
O -5.09854090 +1 -2.00538132 +1 7.83385701 +1
O -3.98425917 +1 1.82310933 +1 6.82044809 +1
O 3.01081945 +1 0.43158166 +1 4.30508700 +1
O -3.62569434 +1 2.40758351 +1 -0.02281624 +1
O -3.66853039 +1 -2.70131491 +1 5.93606119 +1
O -5.91820343 +1 0.26445739 +1 6.80004794 +1
O 5.15794220 +1 1.59059069 +1 4.69148796 +1
O -5.31752944 +1 3.43359988 +1 1.44793923 +1
O -3.10958778 +1 -0.36742351 +1 5.36003998 +1
O -6.02863062 +1 0.08190522 +1 9.25776054 +1
O 4.53559172 +1 0.96427665 +1 2.30765032 +1
O -5.33551141 +1 0.90647348 +1 1.17323743 +1
O -2.04802091 +1 -2.23602858 +1 3.99997878 +1
O -7.77637745 +1 -1.13747509 +1 7.87679526 +1
O 3.27463378 +1 2.70936392 +1 3.57573475 +1
O -3.47221675 +1 2.08244485 +1 2.35546851 +1
O -1.46052436 +1 -1.87419969 +1 6.39953745 +1
O -7.70646215 +1 1.36041636 +1 7.98575732 +1
S 1.98898577 +1 3.47309955 +1 4.22460595 +1
S -1.93107377 +1 2.47900226 +1 2.71014116 +1
S -1.23383537 +1 -2.22066877 +1 7.97641191 +1
S -7.67351982 +1 2.88741820 +1 7.41006916 +1
S 1.79159847 +1 0.55664830 +1 5.40198465 +1
S -2.21446595 +1 3.17640015 +1 -0.35342781 +1
S -4.22457112 +1 -3.06361971 +1 7.43790353 +1
S -5.16458533 +1 1.52707567 +1 6.07129679 +1
S 4.22690499 +1 1.33861300 +1 3.63877876 +1
S -4.69439623 +1 2.16812058 +1 1.23039199 +1
S -2.58802280 +1 -1.68442424 +1 5.18806389 +1
S -6.87030488 +1 -0.07498469 +1 8.11727534 +1
Tv 1.59707105 +1 7.13882719 +1 6.01806961 +1
Tv 9.09832239 +1 5.34129536 +1 -8.67023523 +1
Tv 7.64971432 +1 -5.57506776 +1 4.63632562 +1