SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 16:33:16 2021
No. of days remaining = 365
Empirical Formula: C20 H24 N4 Au4 I16 = 68 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Pyridinium tetrakis(iodo)-gold(iii) (UCILUO)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 240.28059 KCAL/MOL = 1005.33399 KJ/MOL
H.o.F. per unit cell = 60.07015 KCAL, for 4 unit cells, unit cell = C5 H6 N1 Au1 I4
TOTAL ENERGY = -9842.09801 EV
ELECTRONIC ENERGY = -20097185.64703 EV
CORE-CORE REPULSION = 20087343.54902 EV
VOLUME OF UNIT CELL = 831.876 CUBIC ANGSTROMS
DENSITY = 3.133 GRAMS/CC
A = 10.343 ANGSTROMS
B = 10.715 ANGSTROMS
C = 7.940 ANGSTROMS
ALPHA = 85.711 DEGREES
BETA = 108.398 DEGREES
GAMMA = 89.095 DEGREES
VOLUME OF CLUSTER = 1663.75121 ANGSTROMS**3 = 1001.934 CM**3/MOLE
GRADIENT NORM = 6.03225 = 0.73152 PER ATOM
NO. OF FILLED LEVELS = 140
IONIZATION POTENTIAL = 8.620337 EV
HOMO LUMO ENERGIES (EV) = -8.620 -3.770
MOLECULAR WEIGHT = 3138.7744
Pressure required to constrain translation vectors
Tv( 69) Pressure: -0.08 GPa
Tv( 70) Pressure: 0.07 GPa
Tv( 71) Pressure: -0.01 GPa
SCF CALCULATIONS = 36
WALL-CLOCK TIME = 11 MINUTES AND 29.812 SECONDS
COMPUTATION TIME = 10 MINUTES AND 54.914 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Pyridinium tetrakis(iodo)-gold(iii) (UCILUO)
C 0.14904871 +1 -0.49499073 +1 -0.43170716 +1
H 1.20698284 +1 -0.21472331 +1 -0.39330354 +1
C -0.82275713 +1 0.45933122 +1 -0.73850946 +1
H -0.53472475 +1 1.50029156 +1 -0.93682051 +1
C -0.23085780 +1 -1.81003680 +1 -0.17842392 +1
H 0.50073832 +1 -2.59474105 +1 0.06986010 +1
C -2.50848903 +1 -1.25436043 +1 -0.54003907 +1
H -3.55171873 +1 -1.60607339 +1 -0.58291080 +1
N -1.54592018 +1 -2.17142705 +1 -0.23379573 +1
H -1.81213046 +1 -3.15220078 +1 -0.06196466 +1
C -2.16271636 +1 0.07091488 +1 -0.79034487 +1
H -2.94316329 +1 0.80031291 +1 -1.03037336 +1
C -1.54041381 +1 5.41163781 +1 -5.84135188 +1
H -2.42082948 +1 6.03947941 +1 -6.01194645 +1
C -0.25870016 +1 5.95979947 +1 -5.88339744 +1
H -0.11153718 +1 7.02269434 +1 -6.10299602 +1
C -1.69058576 +1 4.04647230 +1 -5.58595805 +1
H -2.68474668 +1 3.58913532 +1 -5.58194860 +1
N 0.67684700 +1 3.82261103 +1 -5.36280400 +1
H 1.50041592 +1 3.24047072 +1 -5.16417118 +1
C -0.56863592 +1 3.26283186 +1 -5.34210471 +1
H -0.64186221 +1 2.18496055 +1 -5.12948337 +1
C 0.84544034 +1 5.14581220 +1 -5.64640855 +1
H 1.87790115 +1 5.52916871 +1 -5.68599183 +1
Au 1.60555324 +1 -1.57911030 +1 -5.44440451 +1
I 0.65263701 +1 -3.62887641 +1 -7.11396925 +1
I -0.75278135 +1 -1.62151815 +1 -3.89811829 +1
I 2.55936941 +1 0.49141153 +1 -3.82087745 +1
I 3.94714675 +1 -1.47104019 +1 -6.97702108 +1
Au 4.55528034 +1 3.19121567 +1 -0.84679212 +1
I 5.89417328 +1 1.84187071 +1 1.18881153 +1
I 6.91129700 +1 3.13576621 +1 -2.40211131 +1
I 3.23278895 +1 4.70793562 +1 -2.82560027 +1
I 2.21876819 +1 3.20612446 +1 0.70182479 +1
C 3.26157203 +1 -0.35370629 +1 8.98978962 +1
H 4.30054318 +1 -0.00719443 +1 9.01166690 +1
C 2.21853332 +1 0.55205470 +1 8.78909272 +1
H 2.43285508 +1 1.61754662 +1 8.63382753 +1
C 2.97785605 +1 -1.70461316 +1 9.16917768 +1
H 3.76985871 +1 -2.45384160 +1 9.31933841 +1
C 0.65392902 +1 -1.27285526 +1 8.98245412 +1
H -0.36726914 +1 -1.68689220 +1 8.98558609 +1
N 1.68605725 +1 -2.14491009 +1 9.16430769 +1
H 1.48772435 +1 -3.15031286 +1 9.28240896 +1
C 0.90412985 +1 0.08426010 +1 8.78981097 +1
H 0.06807902 +1 0.77362692 +1 8.63307350 +1
C 1.14347102 +1 5.01258169 +1 3.76897128 +1
H 0.26553768 +1 5.62748189 +1 3.54489688 +1
C 2.42730709 +1 5.53594802 +1 3.61124882 +1
H 2.57383269 +1 6.56052515 +1 3.25368720 +1
C 0.99520559 +1 3.69599165 +1 4.21029095 +1
H 0.00139257 +1 3.25279371 +1 4.32852753 +1
N 3.36999955 +1 3.46686364 +1 4.35177656 +1
H 4.19750972 +1 2.90215251 +1 4.58126614 +1
C 2.12208661 +1 2.93414912 +1 4.50192302 +1
H 2.04762234 +1 1.89425302 +1 4.85567812 +1
C 3.53428215 +1 4.74743180 +1 3.91184607 +1
H 4.56479274 +1 5.11878766 +1 3.80748608 +1
Au 3.98209108 +1 -1.88699708 +1 4.09527236 +1
I 2.88907208 +1 -3.78353123 +1 2.34998762 +1
I 1.59752571 +1 -1.79539763 +1 5.59378850 +1
I 5.03637120 +1 0.12110172 +1 5.74276402 +1
I 6.39426203 +1 -2.05336546 +1 2.68736735 +1
Au 7.56591700 +1 3.11061660 +1 8.68466090 +1
I 8.84904867 +1 1.73530118 +1 10.75141961 +1
I 9.98501754 +1 3.11864547 +1 7.20082436 +1
I 6.25046761 +1 4.49783355 +1 6.61463754 +1
I 5.17620236 +1 3.07163098 +1 10.14445284 +1
Tv 7.29224208 +1 -1.04392424 +1 19.33021392 +1
Tv -3.41824991 +1 -10.11251683 +1 0.92446345 +1
Tv -7.67814239 +1 1.99570047 +1 0.32258267 +1