SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Mon Feb 22 23:20:45 2021
No. of days remaining = 365
Empirical Formula: C24 H48 O12 Rb2 Au2 Cl8 = 96 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(18-Crown-6)-rubidium tetrachloro-gold(iii) (DONYOU)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -798.87506 KCAL/MOL = -3342.49324 KJ/MOL
H.o.F. per unit cell = -399.43753 KCAL, for 2 unit cells, unit cell = C12 H24 O6 Rb1 Au1 Cl4
TOTAL ENERGY = -10661.84602 EV
ELECTRONIC ENERGY = -23527684.72118 EV
CORE-CORE REPULSION = 23517022.87515 EV
VOLUME OF UNIT CELL = 997.400 CUBIC ANGSTROMS
DENSITY = 2.293 GRAMS/CC
A = 14.680 ANGSTROMS
B = 8.164 ANGSTROMS
C = 8.704 ANGSTROMS
ALPHA = 89.997 DEGREES
BETA = 107.005 DEGREES
GAMMA = 89.404 DEGREES
GRADIENT NORM = 12.44707 = 1.27037 PER ATOM
NO. OF FILLED LEVELS = 148
IONIZATION POTENTIAL = 10.375177 EV
HOMO LUMO ENERGIES (EV) = -10.375 -3.200
MOLECULAR WEIGHT = 1377.1286
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.36 GPa
Tv( 98) Pressure: 0.26 GPa
Tv( 99) Pressure: 0.39 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 6 MINUTES AND 49.695 SECONDS
COMPUTATION TIME = 6 MINUTES AND 46.265 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(18-Crown-6)-rubidium tetrachloro-gold(iii) (DONYOU)
Rb -0.07751548 +1 0.02041719 +1 -0.16792411 +1
O 2.96197121 +1 -0.07413926 +1 0.05024285 +1
O 1.55465798 +1 2.74098975 +1 -0.06793014 +1
O -1.53843402 +1 2.62918200 +1 0.47911567 +1
C 3.23344601 +1 -1.00820344 +1 -0.99337642 +1
H 4.32680279 +1 -1.07626269 +1 -1.14036626 +1
H 2.74173080 +1 -0.66094782 +1 -1.92840921 +1
C 3.35815220 +1 1.25755934 +1 -0.28180034 +1
H 3.08832634 +1 1.50087119 +1 -1.32826981 +1
H 4.45486946 +1 1.29930857 +1 -0.15182978 +1
C 2.61162338 +1 2.16511649 +1 0.70062828 +1
H 2.19099424 +1 1.57378326 +1 1.53817305 +1
H 3.24929772 +1 2.97854623 +1 1.09374674 +1
C 0.62902894 +1 3.51651970 +1 0.69133725 +1
H 1.06846118 +1 4.51969206 +1 0.83987050 +1
H 0.43474754 +1 3.07095647 +1 1.68533103 +1
C -0.64280166 +1 3.54569776 +1 -0.15850944 +1
H -1.11219101 +1 4.54558122 +1 -0.18102617 +1
H -0.44949173 +1 3.20531050 +1 -1.19925605 +1
C -2.75634033 +1 2.46266064 +1 -0.24522378 +1
H -2.55151413 +1 2.38894411 +1 -1.33194956 +1
H -3.38576835 +1 3.34577917 +1 -0.03154813 +1
O -3.07157201 +1 0.16739374 +1 -0.66539335 +1
O -1.67714643 +1 -2.63421544 +1 -0.53476559 +1
O 1.38761894 +1 -2.46304977 +1 -1.20037760 +1
C 2.63509426 +1 -2.33198799 +1 -0.52113640 +1
C 0.53352804 +1 -3.43444198 +1 -0.58753860 +1
C -0.77651916 +1 -3.36197411 +1 -1.37162004 +1
C -2.79821041 +1 -2.09938872 +1 -1.23690702 +1
C -3.49301103 +1 -1.13980252 +1 -0.26841093 +1
C -3.39405650 +1 1.17748338 +1 0.28746968 +1
H -4.49384075 +1 1.26283781 +1 0.36597443 +1
H -2.96948670 +1 0.89931342 +1 1.27773244 +1
H -3.21008341 +1 -1.34394683 +1 0.78173867 +1
H -4.59289306 +1 -1.16800578 +1 -0.37571123 +1
H -2.45753476 +1 -1.55591140 +1 -2.13897259 +1
H -3.45026365 +1 -2.94152744 +1 -1.53666876 +1
H -1.21308197 +1 -4.35791546 +1 -1.56707540 +1
H -0.62752154 +1 -2.84244310 +1 -2.33948033 +1
H 1.01953130 +1 -4.42251323 +1 -0.66242787 +1
H 0.38808566 +1 -3.17604274 +1 0.48385632 +1
H 2.47660787 +1 -2.33226188 +1 0.57546322 +1
H 3.26588322 +1 -3.18988382 +1 -0.81790864 +1
O -8.74641381 +1 3.93734951 +1 -6.36472442 +1
O -6.74009244 +1 5.99896409 +1 -7.65219280 +1
O -3.79712458 +1 4.89814399 +1 -7.87287947 +1
C -9.13318196 +1 3.78941192 +1 -4.99870708 +1
H -10.19145392 +1 4.09079686 +1 -4.88802849 +1
H -8.48564622 +1 4.44114154 +1 -4.37103671 +1
C -8.81362913 +1 5.28991168 +1 -6.81734642 +1
H -8.44370407 +1 5.98770756 +1 -6.03954322 +1
H -9.87909392 +1 5.49249632 +1 -7.03441930 +1
C -7.93965429 +1 5.35639910 +1 -8.07298237 +1
H -7.71408477 +1 4.33679690 +1 -8.44734819 +1
H -8.40300180 +1 5.95953748 +1 -8.87836281 +1
C -5.70801908 +1 6.03403791 +1 -8.63822813 +1
H -5.91197569 +1 6.89196748 +1 -9.30592494 +1
H -5.69086944 +1 5.11329187 +1 -9.25170504 +1
C -4.41006568 +1 6.19088407 +1 -7.84569353 +1
H -3.72122175 +1 6.92261697 +1 -8.30382686 +1
H -4.60661805 +1 6.47915950 +1 -6.78931214 +1
C -2.58593167 +1 4.84781455 +1 -7.11761527 +1
H -2.69524919 +1 5.41232264 +1 -6.17135507 +1
H -1.79462903 +1 5.30123794 +1 -7.74239934 +1
Rb -5.76151989 +1 3.43934111 +1 -6.03372311 +1
O -2.75668731 +1 3.11875964 +1 -5.52353500 +1
O -4.78612327 +1 1.07184442 +1 -4.27407317 +1
O -7.68524428 +1 2.24283781 +1 -3.95479301 +1
C -8.92218905 +1 2.31452705 +1 -4.66121599 +1
C -7.11305104 +1 0.93033501 +1 -3.96364035 +1
C -5.77430580 +1 1.08530141 +1 -3.24267435 +1
C -3.52953421 +1 1.62071573 +1 -3.87766031 +1
C -2.69702914 +1 1.73652264 +1 -5.15530108 +1
C -2.31340532 +1 3.36567266 +1 -6.85482868 +1
H -1.23707944 +1 3.12206329 +1 -6.92958756 +1
H -2.89118642 +1 2.72315857 +1 -7.55739663 +1
H -3.10218633 +1 1.09641786 +1 -5.96238370 +1
H -1.63132869 +1 1.49831480 +1 -4.98130511 +1
H -3.67865296 +1 2.61737535 +1 -3.42030971 +1
H -3.07251828 +1 0.93688992 +1 -3.13755049 +1
H -5.56005326 +1 0.25389908 +1 -2.54775450 +1
H -5.74672755 +1 2.03613385 +1 -2.67329347 +1
H -7.79915480 +1 0.23952434 +1 -3.44288345 +1
H -6.98068213 +1 0.59142779 +1 -5.01479784 +1
H -8.88160033 +1 1.69244864 +1 -5.57642596 +1
H -9.71022513 +1 1.93889714 +1 -3.98244352 +1
Au 1.15678488 +1 -1.19237731 +1 -4.17896366 +1
Cl -1.11704426 +1 -0.86344206 +1 -4.04780131 +1
Cl 0.85777969 +1 -3.44149973 +1 -4.63739338 +1
Cl 3.43844416 +1 -1.47681712 +1 -4.37651412 +1
Cl 1.47852122 +1 1.03528773 +1 -3.68065359 +1
Au -6.98960939 +1 4.75779587 +1 -2.05943733 +1
Cl -4.72294204 +1 4.35815334 +1 -2.10532257 +1
Cl -7.28114225 +1 3.09070627 +1 -0.48216371 +1
Cl -9.24837434 +1 5.21657591 +1 -1.94113980 +1
Cl -6.71661588 +1 6.39680932 +1 -3.66710806 +1
Tv 14.54866029 +1 -1.60096463 +1 1.12600889 +1
Tv -0.94556837 +1 -7.79185870 +1 2.24511742 +1
Tv -2.88581555 +1 2.59444672 +1 7.79062699 +1