SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 05:31:54 2021
No. of days remaining = 364
Empirical Formula: As48 F144 = 192 atoms
MERS=(3,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Arsenic(iii) fluoride (AsF3)
H=-229 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -11202.65384 KCAL/MOL = -46871.90365 KJ/MOL
H.o.F. per unit cell = -233.38862 KCAL, for 48 unit cells, unit cell = As1 F3
TOTAL ENERGY = -73395.72483 EV
ELECTRONIC ENERGY = -356825198.00774 EV
CORE-CORE REPULSION = 356751802.28291 EV
VOLUME OF UNIT CELL = 129.826 CUBIC ANGSTROMS
DENSITY = 6.749 GRAMS/CC
A = 3.719 ANGSTROMS
B = 6.054 ANGSTROMS
C = 5.766 ANGSTROMS
ALPHA = 90.082 DEGREES
BETA = 89.996 DEGREES
GAMMA = 89.980 DEGREES
VOLUME OF CLUSTER = 1557.91081 ANGSTROMS**3 = 938.195 CM**3/MOLE
GRADIENT NORM = 4.92361 = 0.35533 PER ATOM
NO. OF FILLED LEVELS = 624
IONIZATION POTENTIAL = 6.682412 EV
HOMO LUMO ENERGIES (EV) = -6.682 0.357
MOLECULAR WEIGHT = 6332.0064
Pressure required to constrain translation vectors
Tv( 193) Pressure: -0.12 GPa
Tv( 194) Pressure: 0.02 GPa
Tv( 195) Pressure: 0.06 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 1 HOUR 14 MINUTES AND 43.350 SECONDS
COMPUTATION TIME = 1 HOUR 14 MINUTES AND 4.979 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Arsenic(iii) fluoride (AsF3)
H=-229 hr=guess
As 0.69616734 +1 0.88983847 +1 0.65384437 +1
As -2.50087214 +1 1.57594652 +1 0.66505638 +1
As -0.40579805 +1 2.23843276 +1 -2.36567539 +1
F -0.85135834 +1 0.32266012 +1 -2.37160240 +1
F -1.26093447 +1 -0.03328765 +1 0.65418208 +1
F 2.48471866 +1 -0.06622368 +1 0.64400142 +1
F -2.19348421 +1 3.19895000 +1 -2.35573485 +1
F 0.66021925 +1 -0.81200932 +1 -4.30060288 +1
F -2.77928309 +1 1.11613616 +1 -1.25783274 +1
F 1.10453448 +1 1.24123723 +1 -1.26737881 +1
F -0.82220063 +1 1.89747432 +1 -4.28505000 +1
F -1.30254014 +1 -1.58884567 +1 -3.48481015 +1
F -0.81405977 +1 1.88511907 +1 -0.44685876 +1
F 0.66629708 +1 -0.82648324 +1 -0.45978105 +1
F -0.37957492 +1 3.96076611 +1 -3.46472927 +1
As 0.38994045 +1 -1.28219628 +1 -2.38091221 +1
As 3.10033222 +1 3.73038118 +1 0.65890293 +1
As -0.09717263 +1 4.41417840 +1 0.67021400 +1
As 1.99783137 +1 5.07841720 +1 -2.36047567 +1
F 1.55405508 +1 3.16042072 +1 -2.36782545 +1
F 1.14026513 +1 2.80533990 +1 0.66114819 +1
F 4.88774713 +1 2.77067240 +1 0.65106661 +1
F 0.21024303 +1 6.03709995 +1 -2.35226287 +1
F 3.06511948 +1 2.02721061 +1 -4.29529075 +1
F -0.37691603 +1 3.95370277 +1 -1.25159881 +1
F 3.50820894 +1 4.08263589 +1 -1.26282814 +1
F 1.58293317 +1 4.73651224 +1 -4.28015159 +1
F 1.10221860 +1 1.24940581 +1 -3.48054574 +1
F 1.58838385 +1 4.72336092 +1 -0.44209642 +1
F 3.07096804 +1 2.01521481 +1 -0.45583158 +1
F 2.02261202 +1 6.80104117 +1 -3.45833112 +1
As 2.79336703 +1 1.55689012 +1 -2.37638953 +1
As 5.50317465 +1 6.57035743 +1 0.66669611 +1
As 2.30531465 +1 7.25377527 +1 0.67750992 +1
As 4.40063748 +1 7.91877210 +1 -2.35215764 +1
F 3.95454329 +1 6.00272356 +1 -2.36004490 +1
F 3.54362691 +1 5.64692696 +1 0.66482128 +1
F 7.29265194 +1 5.61123996 +1 0.65749865 +1
F 2.61277547 +1 8.87817645 +1 -2.34255957 +1
F 5.47187358 +1 4.87002219 +1 -4.28707322 +1
F 2.02642057 +1 6.79369364 +1 -1.24520703 +1
F 5.91076586 +1 6.92067229 +1 -1.25502800 +1
F 3.98671483 +1 7.57833331 +1 -4.27378311 +1
F 3.50781940 +1 4.09023586 +1 -3.47587032 +1
F 3.99279918 +1 7.56680696 +1 -0.43386290 +1
F 5.47354584 +1 4.85509445 +1 -0.44692070 +1
F 4.42608378 +1 9.64103678 +1 -3.45114501 +1
As 5.19748103 +1 4.39848456 +1 -2.36877768 +1
As 0.70445609 +1 0.87369774 +1 6.70726006 +1
As -2.49343834 +1 1.55783862 +1 6.71849062 +1
As -0.39912188 +1 2.22423159 +1 3.68925971 +1
F -0.84298542 +1 0.30864070 +1 3.68271830 +1
F -1.25422150 +1 -0.04936824 +1 6.70730487 +1
F 2.49126872 +1 -0.08367439 +1 6.69940517 +1
F -2.18644041 +1 3.18284420 +1 3.69795630 +1
F 0.66928067 +1 -0.82995706 +1 1.75274253 +1
F -2.76973787 +1 1.10045125 +1 4.79526666 +1
F 1.11219449 +1 1.22830026 +1 4.78654113 +1
F -0.81346463 +1 1.88072425 +1 1.76466315 +1
F -1.29355540 +1 -1.60435599 +1 2.56910062 +1
F -0.80802606 +1 1.87252501 +1 5.61002376 +1
F 0.67266934 +1 -0.84185075 +1 5.59465552 +1
F -0.37203549 +1 3.94386292 +1 2.59033630 +1
As 0.39699657 +1 -1.29697570 +1 3.67221855 +1
As 3.10901130 +1 3.71334211 +1 6.71249383 +1
As -0.08976557 +1 4.39615819 +1 6.72413484 +1
As 2.00530271 +1 5.06453046 +1 3.69400844 +1
F 1.56107018 +1 3.14663061 +1 3.68744275 +1
F 1.14912603 +1 2.78939669 +1 6.71398007 +1
F 4.89689576 +1 2.75673202 +1 6.70517241 +1
F 0.21794404 +1 6.02394373 +1 3.70358484 +1
F 3.07298945 +1 2.00833667 +1 1.75738243 +1
F -0.37018981 +1 3.93915748 +1 4.80133198 +1
F 3.51512090 +1 4.06832672 +1 4.79284745 +1
F 1.59315460 +1 4.71977463 +1 1.77293678 +1
F 1.10669933 +1 1.23309288 +1 2.57584157 +1
F 1.59557776 +1 4.70991800 +1 5.61341950 +1
F 3.07924569 +1 1.99940751 +1 5.59838826 +1
F 2.03140159 +1 6.78472983 +1 2.59550623 +1
As 2.80044963 +1 1.54219070 +1 3.67714850 +1
As 5.51194690 +1 6.55335351 +1 6.71881563 +1
As 2.31375735 +1 7.23736559 +1 6.73135720 +1
As 4.40674968 +1 7.90456912 +1 3.70141339 +1
F 3.96150069 +1 5.98714596 +1 3.69395518 +1
F 3.55220776 +1 5.63028374 +1 6.72104897 +1
F 7.30107397 +1 5.59323602 +1 6.70980949 +1
F 2.62027705 +1 8.86247004 +1 3.71155318 +1
F 5.47795638 +1 4.85070048 +1 1.76571732 +1
F 2.03318690 +1 6.77958217 +1 4.80928587 +1
F 5.91665793 +1 6.90441943 +1 4.79652631 +1
F 3.99450627 +1 7.55830651 +1 1.77948269 +1
F 3.51649864 +1 4.07201668 +1 2.58058735 +1
F 3.99931239 +1 7.55086728 +1 5.62186833 +1
F 5.47968315 +1 4.83980676 +1 5.60805898 +1
F 4.43638837 +1 9.62111256 +1 2.60166753 +1
As 5.20410157 +1 4.38470885 +1 3.68517240 +1
As 5.10035717 +1 -2.83203742 +1 0.62920830 +1
As 1.89999154 +1 -2.15166445 +1 0.63877546 +1
As 3.99639003 +1 -1.48328643 +1 -2.38901170 +1
F 3.55252024 +1 -3.39853143 +1 -2.39341748 +1
F 3.14175875 +1 -3.75569097 +1 0.63114898 +1
F 6.88912171 +1 -3.78969220 +1 0.62024170 +1
F 2.20697529 +1 -0.52690736 +1 -2.38143555 +1
F 5.06221426 +1 -4.53486991 +1 -4.32545019 +1
F 1.62608207 +1 -2.60722813 +1 -1.28128999 +1
F 5.50965221 +1 -2.47888973 +1 -1.28749464 +1
F 3.57997897 +1 -1.82537608 +1 -4.31155435 +1
F 3.10116325 +1 -5.30804213 +1 -3.50894549 +1
F 3.59029100 +1 -1.83552610 +1 -0.46819970 +1
F 5.06887974 +1 -4.54581965 +1 -0.48314917 +1
F 4.02171891 +1 0.23565752 +1 -3.49086863 +1
As 4.79133780 +1 -5.00537402 +1 -2.40646655 +1
As 7.50356627 +1 0.00777906 +1 0.63637808 +1
As 4.30329535 +1 0.68809011 +1 0.64342042 +1
As 6.39961438 +1 1.35634610 +1 -2.38459346 +1
F 5.95696822 +1 -0.55996645 +1 -2.39285605 +1
F 5.54311916 +1 -0.91597617 +1 0.63692019 +1
F 9.29098000 +1 -0.95083756 +1 0.62720942 +1
F 4.61118671 +1 2.31344228 +1 -2.37582184 +1
F 7.46471616 +1 -1.69666217 +1 -4.32097279 +1
F 4.02671431 +1 0.23084199 +1 -1.27775526 +1
F 7.91156136 +1 0.36080986 +1 -1.28429149 +1
F 5.98382591 +1 1.01534642 +1 -4.30648847 +1
F 5.50241043 +1 -2.47396573 +1 -3.50289200 +1
F 5.98921634 +1 1.00177656 +1 -0.46475153 +1
F 7.47764768 +1 -1.70743448 +1 -0.47954287 +1
F 6.42333414 +1 3.07683602 +1 -3.48390217 +1
As 7.19519783 +1 -2.16763605 +1 -2.40073395 +1
As 9.90651975 +1 2.84738123 +1 0.64281063 +1
As 6.70601274 +1 3.52821891 +1 0.65134574 +1
As 8.80499417 +1 4.19460941 +1 -2.37613877 +1
F 8.35909232 +1 2.27922910 +1 -2.38500902 +1
F 7.94565595 +1 1.92468925 +1 0.64174793 +1
F 11.69438347 +1 1.88775323 +1 0.63238161 +1
F 7.01690835 +1 5.15151225 +1 -2.36769742 +1
F 9.87180351 +1 1.14789940 +1 -4.31088041 +1
F 6.42969419 +1 3.07106344 +1 -1.27057217 +1
F 10.31501917 +1 3.19690011 +1 -1.27755738 +1
F 8.38623358 +1 3.85531371 +1 -4.29783293 +1
F 7.90817736 +1 0.36736115 +1 -3.49950010 +1
F 8.39677365 +1 3.84340061 +1 -0.45562266 +1
F 9.87696073 +1 1.13017805 +1 -0.47050273 +1
F 8.82858248 +1 5.91582941 +1 -3.47644679 +1
As 9.59758776 +1 0.67169511 +1 -2.39438726 +1
As 5.10730539 +1 -2.84901668 +1 6.68417299 +1
As 1.90730145 +1 -2.16737211 +1 6.69339901 +1
As 4.00370922 +1 -1.49820857 +1 3.66409040 +1
F 3.56165721 +1 -3.41462913 +1 3.65887670 +1
F 3.15111172 +1 -3.77126139 +1 6.68293403 +1
F 6.89462103 +1 -3.80778997 +1 6.67455312 +1
F 2.21317215 +1 -0.54179496 +1 3.67155201 +1
F 5.07353908 +1 -4.55469109 +1 1.73131128 +1
F 1.63193708 +1 -2.62280410 +1 4.76963963 +1
F 5.51497898 +1 -2.49553067 +1 4.76428127 +1
F 3.59076932 +1 -1.84436411 +1 1.74397990 +1
F 3.10882429 +1 -5.32801619 +1 2.54526016 +1
F 3.59625638 +1 -1.84996029 +1 5.58634534 +1
F 5.07660272 +1 -4.56493468 +1 5.57051276 +1
F 4.02910470 +1 0.21879982 +1 2.56258138 +1
As 4.79803517 +1 -5.02148471 +1 3.64855838 +1
As 7.51109784 +1 -0.01002570 +1 6.68926046 +1
As 4.31032350 +1 0.67120039 +1 6.69789123 +1
As 6.40663998 +1 1.34248256 +1 3.66992042 +1
F 5.96304925 +1 -0.57410995 +1 3.66402186 +1
F 5.55169564 +1 -0.93347904 +1 6.68939970 +1
F 9.29607885 +1 -0.96826726 +1 6.68258329 +1
F 4.61754960 +1 2.29673997 +1 3.67839076 +1
F 7.47717895 +1 -1.71299230 +1 1.73334156 +1
F 4.03193625 +1 0.21526165 +1 4.77625639 +1
F 7.91939605 +1 0.34644395 +1 4.76961862 +1
F 5.99471531 +1 0.99693507 +1 1.74791962 +1
F 5.51302274 +1 -2.48940678 +1 2.55212595 +1
F 5.99860099 +1 0.98809669 +1 5.58901676 +1
F 7.48197716 +1 -1.72365705 +1 5.57415665 +1
F 6.43139396 +1 3.06075232 +1 2.57120180 +1
As 7.20275653 +1 -2.18193869 +1 3.65381632 +1
As 9.91345377 +1 2.83023241 +1 6.69634975 +1
As 6.71436494 +1 3.51136348 +1 6.70515425 +1
As 8.81013865 +1 4.18087209 +1 3.67698932 +1
F 8.36607381 +1 2.26594894 +1 3.67003067 +1
F 7.95415583 +1 1.90783534 +1 6.69633330 +1
F 11.70172765 +1 1.86926819 +1 6.68662472 +1
F 7.02137823 +1 5.13832438 +1 3.68450501 +1
F 9.87984714 +1 1.12768607 +1 1.74166902 +1
F 6.43656497 +1 3.05850663 +1 4.78246568 +1
F 10.32444781 +1 3.18061620 +1 4.77532217 +1
F 8.39655016 +1 3.83671386 +1 1.75644247 +1
F 7.91891581 +1 0.35182025 +1 2.55653474 +1
F 8.40483943 +1 3.82722513 +1 5.59847953 +1
F 9.88277415 +1 1.11443969 +1 5.58612585 +1
F 8.83699698 +1 5.89825053 +1 2.57631197 +1
As 9.60610708 +1 0.65863884 +1 3.66120119 +1
Tv 7.20916926 +1 8.51631560 +1 0.01806209 +1
Tv 0.01870382 +1 -0.03609139 +1 12.10842119 +1
Tv 8.80159863 +1 -7.44942218 +1 -0.05227091 +1