SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 02:08:33 2021
No. of days remaining = 364
Empirical Formula: C16 H48 N4 O16 Os4 F4 = 92 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetramethylammonium fluorotetraoxoosmate (XAKBUG)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -653.42135 KCAL/MOL = -2733.91492 KJ/MOL
H.o.F. per unit cell = -163.35534 KCAL, for 4 unit cells, unit cell = C4 H12 N1 O4 Os1 F1
TOTAL ENERGY = -11453.46096 EV
ELECTRONIC ENERGY = -27525720.61080 EV
CORE-CORE REPULSION = 27514267.14984 EV
VOLUME OF UNIT CELL = 975.998 CUBIC ANGSTROMS
DENSITY = 2.364 GRAMS/CC
A = 11.209 ANGSTROMS
B = 11.316 ANGSTROMS
C = 7.696 ANGSTROMS
ALPHA = 90.351 DEGREES
BETA = 89.832 DEGREES
GAMMA = 90.356 DEGREES
GRADIENT NORM = 10.29087 = 1.07290 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 11.020285 EV
HOMO LUMO ENERGIES (EV) = -11.020 -1.784
MOLECULAR WEIGHT = 1389.3660
Pressure required to constrain translation vectors
Tv( 93) Pressure: 0.19 GPa
Tv( 94) Pressure: 0.50 GPa
Tv( 95) Pressure: 0.16 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 4 MINUTES AND 31.055 SECONDS
COMPUTATION TIME = 4 MINUTES AND 26.599 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetramethylammonium fluorotetraoxoosmate (XAKBUG)
Os -0.26045607 +1 -0.02214127 +1 -0.09393991 +1
F 1.77723351 +1 -0.14090982 +1 -0.30377657 +1
O -2.01262192 +1 0.09037201 +1 0.06352843 +1
O -0.04139426 +1 -1.71334829 +1 0.34750540 +1
O -0.12639878 +1 0.30567220 +1 -1.81491913 +1
O 0.21512854 +1 1.16319222 +1 1.11010055 +1
Os -0.84210290 +1 0.21768759 +1 -5.92538758 +1
F -2.76124715 +1 0.65892900 +1 -5.34284435 +1
O 0.79946228 +1 -0.17514528 +1 -6.43776916 +1
O -1.15214405 +1 -1.19365704 +1 -4.92524249 +1
O -0.49819643 +1 1.70888667 +1 -5.06032866 +1
O -1.62602323 +1 0.34565140 +1 -7.49582044 +1
Os -1.19562373 +1 -5.47487238 +1 -5.73195817 +1
F 0.83434600 +1 -5.39119313 +1 -6.02027507 +1
O -2.94222835 +1 -5.53498453 +1 -5.48719346 +1
O -0.97965913 +1 -6.96321534 +1 -6.64477085 +1
O -1.13231654 +1 -3.93171120 +1 -6.56579842 +1
O -0.66272181 +1 -5.57350114 +1 -4.05686437 +1
Os -2.23588684 +1 -5.28744613 +1 -0.21519749 +1
F -4.22239491 +1 -5.00838600 +1 0.21745498 +1
O -0.52739767 +1 -5.54673780 +1 -0.56146444 +1
O -2.85648270 +1 -6.84573588 +1 -0.75094525 +1
O -2.11711723 +1 -5.08002533 +1 1.52579635 +1
O -2.57322692 +1 -3.91595283 +1 -1.26097438 +1
N 3.73956476 +1 2.13798896 +1 -2.84650028 +1
C 4.66604814 +1 2.84582366 +1 -3.79136566 +1
H 5.47515273 +1 3.36388687 +1 -3.24206973 +1
H 4.13618828 +1 3.59795104 +1 -4.39801686 +1
H 5.16767738 +1 2.13072777 +1 -4.47545442 +1
C 4.53301647 +1 1.12733512 +1 -2.07309437 +1
H 5.28495802 +1 1.62193184 +1 -1.42318823 +1
H 5.09878569 +1 0.45542621 +1 -2.74918159 +1
H 3.88850859 +1 0.50552287 +1 -1.43198167 +1
C 3.12072061 +1 3.12841354 +1 -1.90423939 +1
H 2.54979127 +1 3.90593873 +1 -2.45665417 +1
H 3.88206902 +1 3.64376356 +1 -1.29512108 +1
H 2.41405810 +1 2.63064388 +1 -1.21558562 +1
C 2.64009388 +1 1.46561138 +1 -3.61415850 +1
H 2.03232268 +1 2.20278218 +1 -4.17442712 +1
H 1.94130274 +1 0.93788019 +1 -2.93192709 +1
H 3.03981835 +1 0.72986695 +1 -4.33069600 +1
N 3.54118645 +1 2.00659852 +1 2.88989534 +1
C 4.52920627 +1 2.73538301 +1 3.75207206 +1
H 5.19458399 +1 3.37492410 +1 3.14065946 +1
H 4.02305213 +1 3.38549504 +1 4.48759612 +1
H 5.17510852 +1 2.02844692 +1 4.30418162 +1
C 4.28969760 +1 1.11169462 +1 1.94780105 +1
H 4.99275597 +1 1.68765820 +1 1.31766375 +1
H 4.88306257 +1 0.35153239 +1 2.49904039 +1
H 3.60621368 +1 0.56768859 +1 1.27419952 +1
C 2.71728500 +1 2.99349574 +1 2.11942151 +1
H 2.14541879 +1 3.65253231 +1 2.80573943 +1
H 3.33917204 +1 3.62544431 +1 1.46651891 +1
H 1.96702289 +1 2.47218256 +1 1.49055849 +1
C 2.62191329 +1 1.18715704 +1 3.74751570 +1
H 2.08176889 +1 1.82282181 +1 4.47712206 +1
H 1.84030289 +1 0.69547156 +1 3.13249111 +1
H 3.17224312 +1 0.40504684 +1 4.29516856 +1
N 2.47564308 +1 -3.37330497 +1 2.89922984 +1
C 3.38069391 +1 -2.63196202 +1 1.96029146 +1
H 4.19106414 +1 -2.10678744 +1 2.51100694 +1
H 2.82654710 +1 -1.87562133 +1 1.37854692 +1
H 3.86862969 +1 -3.31596114 +1 1.24458720 +1
C 3.26931014 +1 -4.40397593 +1 3.64555974 +1
H 4.07781011 +1 -3.93852263 +1 4.24133775 +1
H 3.75745067 +1 -5.11962332 +1 2.95461891 +1
H 2.62785242 +1 -4.98292767 +1 4.33148162 +1
C 1.86746937 +1 -2.40474628 +1 3.87065449 +1
H 1.23263234 +1 -1.66131383 +1 3.35021791 +1
H 2.64573864 +1 -1.85593999 +1 4.42961360 +1
H 1.21712166 +1 -2.92265666 +1 4.59966344 +1
C 1.38092153 +1 -4.03987243 +1 2.12213670 +1
H 0.79386791 +1 -3.29853423 +1 1.54061843 +1
H 0.66655101 +1 -4.55345011 +1 2.79211438 +1
H 1.78377868 +1 -4.78268111 +1 1.41450303 +1
N 2.64933933 +1 -3.43320102 +1 -2.69656026 +1
C 3.68980318 +1 -2.70964191 +1 -1.89481859 +1
H 4.35402584 +1 -2.11373422 +1 -2.54856459 +1
H 3.23998786 +1 -2.03155822 +1 -1.15116024 +1
H 4.33618822 +1 -3.43000519 +1 -1.34956319 +1
C 3.34366741 +1 -4.37961656 +1 -3.63181415 +1
H 4.06688133 +1 -3.84109514 +1 -4.27698498 +1
H 3.92592634 +1 -5.13424468 +1 -3.06467913 +1
H 2.62505053 +1 -4.91053912 +1 -4.27735801 +1
C 1.83225195 +1 -2.45363325 +1 -3.48558846 +1
H 1.38068825 +1 -1.68758645 +1 -2.82758069 +1
H 2.44586345 +1 -1.93185967 +1 -4.24037722 +1
H 0.99882883 +1 -2.96141031 +1 -4.00986132 +1
C 1.74089606 +1 -4.19908167 +1 -1.78092265 +1
H 1.21823826 +1 -3.52700130 +1 -1.07300628 +1
H 0.95363363 +1 -4.73747692 +1 -2.35021474 +1
H 2.30323837 +1 -4.94200133 +1 -1.18852766 +1
Tv 2.33959554 +1 10.96166928 +1 0.00294605 +1
Tv -0.49396295 +1 0.03043404 +1 11.30472227 +1
Tv -7.51212888 +1 1.62657934 +1 -0.37977163 +1