SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:47:03 2021
No. of days remaining = 365
Empirical Formula: Se16 F64 = 80 atoms
MERS=(1,2,2) LET DDMIN=0 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Selenium(iv) tetrafluoride (SeF4) (ICSD 85451)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3543.01152 KCAL/MOL = -14823.96020 KJ/MOL
H.o.F. per unit cell = -221.43822 KCAL, for 16 unit cells, unit cell = Se1 F4
TOTAL ENERGY = -32362.97693 EV
ELECTRONIC ENERGY = -83438711.89605 EV
CORE-CORE REPULSION = 83406348.91912 EV
VOLUME OF UNIT CELL = 249.718 CUBIC ANGSTROMS
DENSITY = 4.122 GRAMS/CC
A = 9.605 ANGSTROMS
B = 5.188 ANGSTROMS
C = 5.011 ANGSTROMS
ALPHA = 90.012 DEGREES
BETA = 89.890 DEGREES
GAMMA = 89.878 DEGREES
VOLUME OF CLUSTER = 998.87380 ANGSTROMS**3 = 601.535 CM**3/MOLE
GRADIENT NORM = 4.39048 = 0.49087 PER ATOM
NO. OF FILLED LEVELS = 272
IONIZATION POTENTIAL = 3.123844 EV
HOMO LUMO ENERGIES (EV) = -3.124 4.485
MOLECULAR WEIGHT = 2479.2576
Pressure required to constrain translation vectors
Tv( 81) Pressure: -0.00 GPa
Tv( 82) Pressure: 0.00 GPa
Tv( 83) Pressure: -0.04 GPa
SCF CALCULATIONS = 32
WALL-CLOCK TIME = 5 MINUTES AND 0.359 SECONDS
COMPUTATION TIME = 4 MINUTES AND 55.348 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) LET DDMIN=0 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Selenium(iv) tetrafluoride (SeF4) (ICSD 85451)
Se -0.05581473 +1 -0.15757981 +1 0.27947569 +1
Se -1.30836501 +1 -4.30433131 +1 0.95906334 +1
Se -3.67385740 +1 -0.02172713 +1 1.46678314 +1
Se 3.51956665 +1 -3.42874352 +1 0.92505312 +1
F 0.23620794 +1 -0.89867172 +1 1.81514402 +1
F -0.68152943 +1 -2.85769121 +1 0.25208326 +1
F -5.26321201 +1 -0.26498732 +1 2.09515645 +1
F 4.21165635 +1 -3.93661720 +1 -0.57584795 +1
F -0.01454995 +1 1.36125670 +1 1.05746527 +1
F 0.23947551 +1 -4.60288401 +1 1.61588317 +1
F -3.74122012 +1 -1.60419278 +1 0.82729727 +1
F 2.04618491 +1 -3.17566417 +1 0.10152540 +1
F -1.87628009 +1 -0.10841460 +1 0.79227748 +1
F -0.55899517 +1 -5.22687913 +1 -0.51834449 +1
F -3.00216976 +1 -0.94513089 +1 2.98424818 +1
F 3.87280394 +1 -1.65142514 +1 0.37665119 +1
F 1.65921276 +1 0.02677161 +1 0.07902322 +1
F -1.62213644 +1 -3.41022601 +1 2.41078280 +1
F -4.39068290 +1 0.49238584 +1 -0.02482260 +1
F 2.97647884 +1 -5.05925787 +1 1.17185245 +1
Se 2.34253958 +1 1.70414246 +1 -3.92814698 +1
Se 1.03677617 +1 -2.47629130 +1 -3.23693080 +1
Se -1.27355773 +1 1.83253704 +1 -2.74142982 +1
Se 5.91775681 +1 -1.57803393 +1 -3.27403888 +1
F 2.62701479 +1 0.97249019 +1 -2.38991082 +1
F 1.64483542 +1 -1.01956357 +1 -3.94239616 +1
F -2.85365739 +1 1.58793683 +1 -2.08912632 +1
F 6.59247432 +1 -2.08700712 +1 -4.78166208 +1
F 2.35679257 +1 3.22992244 +1 -3.16252508 +1
F 2.58251828 +1 -2.74684965 +1 -2.56327689 +1
F -1.35072895 +1 0.25458472 +1 -3.39053836 +1
F 4.43643505 +1 -1.31413168 +1 -4.08298924 +1
F 0.52394725 +1 1.74556120 +1 -3.42865067 +1
F 1.81510444 +1 -3.36011632 +1 -4.72753540 +1
F -0.59918686 +1 0.90328114 +1 -1.22692371 +1
F 6.26745279 +1 0.19391958 +1 -3.82906925 +1
F 4.05764499 +1 1.91571193 +1 -4.10204514 +1
F 0.70033566 +1 -1.57845281 +1 -1.79195840 +1
F -2.01649738 +1 2.35611490 +1 -4.21657445 +1
F 5.36599959 +1 -3.20723800 +1 -3.03170665 +1
Se 3.12278509 +1 2.43119390 +1 3.21980701 +1
Se 1.80716299 +1 -1.73772187 +1 3.87755190 +1
Se -0.51358874 +1 2.59933242 +1 4.39685696 +1
Se 6.68337523 +1 -0.87473724 +1 3.86433605 +1
F 3.42744619 +1 1.66959952 +1 4.74114489 +1
F 2.43348507 +1 -0.31087148 +1 3.13626372 +1
F -2.08274258 +1 2.31949383 +1 5.06283122 +1
F 7.34992063 +1 -1.40857242 +1 2.36027251 +1
F 3.20300747 +1 3.94516399 +1 4.00056868 +1
F 3.35614947 +1 -2.03234382 +1 4.53211889 +1
F -0.56872293 +1 1.02720107 +1 3.73186985 +1
F 5.20279426 +1 -0.61788544 +1 3.05596287 +1
F 1.31203832 +1 2.50444794 +1 3.74299508 +1
F 2.55141224 +1 -2.65007055 +1 2.39155120 +1
F 0.14620191 +1 1.66401251 +1 5.90950927 +1
F 7.02684239 +1 0.89554776 +1 3.30485146 +1
F 4.84391937 +1 2.58352659 +1 3.00246060 +1
F 1.51524365 +1 -0.79968775 +1 5.30705990 +1
F -1.28451602 +1 3.11310795 +1 2.93064494 +1
F 6.12146948 +1 -2.49820366 +1 4.14302167 +1
Se 5.47046884 +1 4.30368568 +1 -0.99774335 +1
Se 4.20003525 +1 0.11834583 +1 -0.32109201 +1
Se 1.85945036 +1 4.41276154 +1 0.21746238 +1
Se 9.05865255 +1 1.01618959 +1 -0.35544035 +1
F 5.73933011 +1 3.56501006 +1 0.53970564 +1
F 4.81409805 +1 1.57148660 +1 -1.02616983 +1
F 0.29359052 +1 4.13625944 +1 0.89248383 +1
F 9.70076550 +1 0.49459372 +1 -1.87270098 +1
F 5.48274538 +1 5.82959299 +1 -0.23226043 +1
F 5.74373678 +1 -0.15107870 +1 0.36080944 +1
F 1.79164166 +1 2.83795350 +1 -0.44017408 +1
F 7.57932157 +1 1.31673106 +1 -1.15490322 +1
F 3.64798408 +1 4.34695587 +1 -0.49760396 +1
F 4.96967693 +1 -0.78095988 +1 -1.80420434 +1
F 2.56680741 +1 3.48868146 +1 1.71832263 +1
F 9.43234890 +1 2.79066649 +1 -0.90087975 +1
F 7.18635100 +1 4.50269361 +1 -1.15127514 +1
F 3.85124594 +1 1.01806662 +1 1.12089019 +1
F 1.08859901 +1 4.94036105 +1 -1.24199054 +1
F 8.46998667 +1 -0.59162240 +1 -0.09398312 +1
Tv -5.97981444 +1 7.51542635 +1 -0.13474981 +1
Tv 4.79899457 +1 3.69550510 +1 -8.42552222 +1
Tv 6.30403888 +1 5.14543339 +1 5.84995953 +1