SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 20:26:37 2021
No. of days remaining = 364
Empirical Formula: C27 N27 Au27 = 81 atoms
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gold(i) cyanide(AuCN)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 409.22709 KCAL/MOL = 1712.20613 KJ/MOL
H.o.F. per unit cell = 15.15656 KCAL, for 27 unit cells, unit cell = C1 N1 Au1
TOTAL ENERGY = -26860.20040 EV
ELECTRONIC ENERGY = -152554608.59663 EV
CORE-CORE REPULSION = 152527748.39623 EV
VOLUME OF UNIT CELL = 43.969 CUBIC ANGSTROMS
DENSITY = 8.421 GRAMS/CC
A = 4.680 ANGSTROMS
B = 4.963 ANGSTROMS
C = 3.215 ANGSTROMS
ALPHA = 140.442 DEGREES
BETA = 104.061 DEGREES
GAMMA = 89.978 DEGREES
VOLUME OF CLUSTER = 1187.16027 ANGSTROMS**3 = 714.924 CM**3/MOLE
GRADIENT NORM = 4.49349 = 0.49928 PER ATOM
NO. OF FILLED LEVELS = 270
IONIZATION POTENTIAL = 8.602660 EV
HOMO LUMO ENERGIES (EV) = -8.603 -3.282
MOLECULAR WEIGHT = 6020.5734
Pressure required to constrain translation vectors
Tv( 82) Pressure: -0.02 GPa
Tv( 83) Pressure: 0.02 GPa
Tv( 84) Pressure: 0.01 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 13 MINUTES AND 24.945 SECONDS
COMPUTATION TIME = 13 MINUTES AND 20.081 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gold(i) cyanide(AuCN)
Au 0.26688047 +1 -1.01522614 +1 -0.01201319 +1
C -2.04612163 +1 -0.94341977 +1 -1.06283551 +1
N -2.08279230 +1 -1.06071679 +1 0.14525723 +1
Au 4.94178865 +1 -1.00070338 +1 0.06280259 +1
C 2.68689121 +1 -0.96445291 +1 -0.98341205 +1
N 2.58008752 +1 -1.06583971 +1 0.21800916 +1
Au 9.62462007 +1 -0.97655749 +1 0.01147494 +1
C 7.21775836 +1 -0.93718517 +1 -0.98364927 +1
N 7.29884070 +1 -1.01483105 +1 0.22407023 +1
Au 0.24237459 +1 3.93305298 +1 0.33989206 +1
C -2.05115781 +1 3.99124615 +1 -0.67498163 +1
N -2.11286711 +1 3.90235075 +1 0.53057233 +1
Au 4.92720216 +1 3.92648499 +1 0.37010829 +1
C 2.65541838 +1 4.04709198 +1 -0.67321591 +1
N 2.56390396 +1 3.89450425 +1 0.52601677 +1
Au 9.60139720 +1 3.94336349 +1 0.41588042 +1
C 7.35626816 +1 4.01177484 +1 -0.61944876 +1
N 7.23692533 +1 3.93497611 +1 0.58283597 +1
Au 0.22068691 +1 8.86192797 +1 0.68052793 +1
C -2.08920567 +1 8.94043609 +1 -0.32994227 +1
N -2.12548618 +1 8.86390296 +1 0.87985463 +1
Au 4.90881603 +1 8.89777317 +1 0.67767681 +1
C 2.48172188 +1 8.94751936 +1 -0.33886489 +1
N 2.58822014 +1 8.86144105 +1 0.86819729 +1
Au 9.58835546 +1 8.90339048 +1 0.72928351 +1
C 7.31387077 +1 8.99667095 +1 -0.30689221 +1
N 7.22990232 +1 8.88093255 +1 0.89919994 +1
Au 0.29409519 +1 -3.32773971 +1 -3.31462351 +1
C -2.02016022 +1 -3.99699805 +1 -3.34915733 +1
N -2.07121290 +1 -2.79127832 +1 -3.28711002 +1
Au 4.96731985 +1 -3.54356683 +1 -3.28445970 +1
C 2.58647325 +1 -2.62883784 +1 -3.25321912 +1
N 2.66646076 +1 -3.83359816 +1 -3.31041552 +1
Au 9.64333437 +1 -3.26574180 +1 -3.25214364 +1
C 7.21430887 +1 -2.60587640 +1 -3.20202694 +1
N 7.33926907 +1 -3.80361175 +1 -3.30705392 +1
Au 0.27643404 +1 1.60919891 +1 -2.97206658 +1
C -2.14538319 +1 2.35168723 +1 -2.91958216 +1
N -2.02789590 +1 1.15306531 +1 -3.01453254 +1
Au 4.95160588 +1 1.70775489 +1 -2.92513834 +1
C 2.63938153 +1 0.96532354 +1 -3.00225019 +1
N 2.59561123 +1 2.16719251 +1 -2.88782117 +1
Au 9.63136351 +1 1.57000850 +1 -2.90147153 +1
C 7.23207947 +1 2.38215045 +1 -2.89163899 +1
N 7.32947543 +1 1.17869311 +1 -2.92751100 +1
Au 0.24466707 +1 6.72348393 +1 -2.58153563 +1
C -2.20917830 +1 5.97710371 +1 -2.65896409 +1
N -2.02191133 +1 7.16885754 +1 -2.58258905 +1
Au 4.95149072 +1 6.89709244 +1 -2.58021369 +1
C 2.46239506 +1 6.00424909 +1 -2.65158150 +1
N 2.67478308 +1 7.18944295 +1 -2.54720038 +1
Au 9.62280982 +1 6.83288024 +1 -2.56418558 +1
C 7.17504199 +1 6.02696430 +1 -2.62062445 +1
N 7.34675904 +1 7.22175439 +1 -2.55125368 +1
Au 0.31521912 +1 -5.52779157 +1 -6.58916049 +1
C -2.06261773 +1 -5.59231138 +1 -5.60022471 +1
N -2.00540354 +1 -5.55217454 +1 -6.81072991 +1
Au 4.99845047 +1 -5.53092459 +1 -6.53996655 +1
C 2.53359808 +1 -5.59375808 +1 -5.55047196 +1
N 2.69212608 +1 -5.50588369 +1 -6.75135803 +1
Au 9.68209159 +1 -5.50733366 +1 -6.53413837 +1
C 7.29886112 +1 -5.59611931 +1 -5.52337488 +1
N 7.35203937 +1 -5.48536548 +1 -6.73194169 +1
Au 0.30713270 +1 -0.57216491 +1 -6.24337476 +1
C -2.05534123 +1 -0.66998078 +1 -5.20975908 +1
N -2.03587907 +1 -0.60567361 +1 -6.42255457 +1
Au 4.98692471 +1 -0.54758436 +1 -6.25884245 +1
C 2.66517655 +1 -0.64062946 +1 -5.24946996 +1
N 2.64481753 +1 -0.57057693 +1 -6.45823505 +1
Au 9.65903662 +1 -0.53721231 +1 -6.16615078 +1
C 7.23219916 +1 -0.63534420 +1 -5.19820071 +1
N 7.35043677 +1 -0.54639093 +1 -6.40164371 +1
Au 0.28570257 +1 4.34761355 +1 -5.90984976 +1
C -2.05859374 +1 4.30007720 +1 -4.91886348 +1
N -2.05195943 +1 4.37374505 +1 -6.12680435 +1
Au 4.96331361 +1 4.37503779 +1 -5.88735431 +1
C 2.65099432 +1 4.29075158 +1 -4.87009114 +1
N 2.61722083 +1 4.36993962 +1 -6.07927956 +1
Au 9.64684423 +1 4.42252870 +1 -5.88763307 +1
C 7.35239786 +1 4.36061513 +1 -4.86777894 +1
N 7.29267718 +1 4.40545622 +1 -6.07583251 +1
Tv 14.04045011 +1 0.05176533 +1 0.07322013 +1
Tv -0.05452319 +1 14.85161250 +1 1.03482443 +1
Tv -2.28515695 +1 -7.03120831 +1 -6.19447564 +1