SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:00:56 2021
No. of days remaining = 365
Empirical Formula: C20 H40 N16 Ag8 = 84 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(mu-2-Propane-1,3-diamine)-dicyano-di-silver(i) (FILSOJ)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 439.56026 KCAL/MOL = 1839.12014 KJ/MOL
H.o.F. per unit cell = 109.89007 KCAL, for 4 unit cells, unit cell = C5 H10 N4 Ag2
TOTAL ENERGY = -10316.25028 EV
ELECTRONIC ENERGY = -14884763.21090 EV
CORE-CORE REPULSION = 14874446.96061 EV
VOLUME OF UNIT CELL = 788.014 CUBIC ANGSTROMS
DENSITY = 1.441 GRAMS/CC
A = 5.399 ANGSTROMS
B = 14.647 ANGSTROMS
C = 10.278 ANGSTROMS
ALPHA = 86.953 DEGREES
BETA = 90.238 DEGREES
GAMMA = 76.156 DEGREES
VOLUME OF CLUSTER = 1576.02723 ANGSTROMS**3 = 949.105 CM**3/MOLE
GRADIENT NORM = 53.78175 = 5.86807 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.554275 EV
HOMO LUMO ENERGIES (EV) = -9.554 0.546
MOLECULAR WEIGHT = 1367.5872
Pressure required to constrain translation vectors
Tv( 85) Pressure: 0.55 GPa
Tv( 86) Pressure: 0.04 GPa
Tv( 87) Pressure: 0.27 GPa
SCF CALCULATIONS = 74
WALL-CLOCK TIME = 10 MINUTES AND 45.672 SECONDS
COMPUTATION TIME = 10 MINUTES AND 40.519 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(mu-2-Propane-1,3-diamine)-dicyano-di-silver(i) (FILSOJ)
Ag -0.52413260 +1 -1.03930960 +1 1.72737613 +1
C 1.55810463 +1 -1.53978088 +1 1.81283617 +1
C 4.72830368 +1 -4.04192602 +1 -3.25602230 +1
H 5.15765715 +1 -3.54070480 +1 -4.15047487 +1
H 5.15276725 +1 -3.53785229 +1 -2.35729205 +1
C 3.19519629 +1 -3.89704629 +1 -3.25909031 +1
H 2.77066523 +1 -4.31643030 +1 -4.19015859 +1
N 2.68946590 +1 -1.80806972 +1 1.72584943 +1
N 5.14703772 +1 -5.50222016 +1 -3.24754556 +1
H 4.74416498 +1 -5.90314537 +1 -4.11965681 +1
H 4.52948070 +1 -5.96163527 +1 -2.53223122 +1
Ag 0.57742819 +1 -0.34143042 +1 -2.63957592 +1
C 0.02793362 +1 1.69821051 +1 -2.83355506 +1
C 2.77127709 +1 -2.43106924 +1 -3.08699109 +1
H 3.29024394 +1 -1.99374816 +1 -2.20940136 +1
H 3.08507391 +1 -1.84118883 +1 -3.98470414 +1
H 2.75704400 +1 -4.51818612 +1 -2.44376113 +1
N -0.26308364 +1 2.80378990 +1 -3.04138259 +1
N 1.27543510 +1 -2.28136703 +1 -2.89899406 +1
H 0.98976347 +1 -2.94389071 +1 -2.13564745 +1
H 0.84523918 +1 -2.73680677 +1 -3.72999342 +1
Ag 3.68126123 +1 -1.84017441 +1 -8.11667880 +1
C 3.59224368 +1 -0.56408125 +1 -6.41329375 +1
C -2.38190104 +1 1.76960693 +1 -5.70673681 +1
H -2.50633075 +1 2.62392307 +1 -6.40411529 +1
H -1.51357299 +1 2.00108984 +1 -5.04562737 +1
C -2.08609680 +1 0.48683571 +1 -6.50045711 +1
H -2.90993046 +1 0.25986378 +1 -7.19921206 +1
N 3.52923738 +1 0.08616395 +1 -5.45104513 +1
N -3.63119214 +1 1.63469892 +1 -4.85832479 +1
H -4.41100960 +1 1.51111923 +1 -5.53481602 +1
H -3.59241920 +1 0.66548185 +1 -4.45237902 +1
Ag 4.31644770 +1 -2.12388333 +1 1.06494560 +1
C 5.99143329 +1 -2.43917640 +1 -0.04519081 +1
C -0.75286758 +1 0.60701526 +1 -7.26086455 +1
H 0.09682480 +1 0.62797887 +1 -6.53960109 +1
H -0.72122900 +1 1.56438900 +1 -7.82556178 +1
H -2.04317312 +1 -0.39072114 +1 -5.81964130 +1
N 6.92954000 +1 -2.66509114 +1 -0.69352318 +1
N -0.49426600 +1 -0.48423128 +1 -8.21563288 +1
H -0.52765509 +1 -1.40629228 +1 -7.79093941 +1
H -1.15530992 +1 -0.47163633 +1 -8.97575866 +1
Ag 2.96358323 +1 3.48210182 +1 1.54639052 +1
C 5.08702486 +1 3.64397818 +1 1.36773987 +1
C 7.98480562 +1 0.08777300 +1 -2.95789345 +1
H 8.36550104 +1 0.69990760 +1 -3.80750137 +1
H 8.33439799 +1 0.55426571 +1 -2.00423194 +1
C 6.44392292 +1 0.09556283 +1 -2.98929158 +1
H 6.06550142 +1 -0.30007958 +1 -3.95213490 +1
N 6.23164101 +1 3.82300960 +1 1.27005231 +1
N 8.56820972 +1 -1.30802351 +1 -3.04495209 +1
H 8.07620955 +1 -1.76434657 +1 -3.83736649 +1
H 8.17342723 +1 -1.82711360 +1 -2.21974126 +1
Ag 3.65573358 +1 3.54494715 +1 -2.39255699 +1
C 2.93746062 +1 5.55016532 +1 -2.29034416 +1
C 5.94107681 +1 1.53690696 +1 -2.77727373 +1
H 6.27157985 +1 1.88709274 +1 -1.77221566 +1
H 6.39936486 +1 2.20885662 +1 -3.54404373 +1
H 6.04247794 +1 -0.57424613 +1 -2.20396840 +1
N 2.54455636 +1 6.64502884 +1 -2.23463958 +1
N 4.43670602 +1 1.66048556 +1 -2.87817935 +1
H 4.04420346 +1 0.87660165 +1 -2.32774116 +1
H 4.18445242 +1 1.37287623 +1 -3.85670124 +1
Ag 6.75090526 +1 2.22791448 +1 -7.97675313 +1
C 6.13443406 +1 3.50828816 +1 -6.38129815 +1
C 0.82582973 +1 5.62523219 +1 -5.38080204 +1
H 0.65297463 +1 6.45708754 +1 -6.09659342 +1
H 1.73245610 +1 5.88200194 +1 -4.78197996 +1
C 1.07863122 +1 4.31293029 +1 -6.15743004 +1
H 0.15335592 +1 3.98983150 +1 -6.66825291 +1
N 5.77298749 +1 4.16979763 +1 -5.49747127 +1
N -0.35620946 +1 5.51221616 +1 -4.44618418 +1
H -1.13145891 +1 5.13252893 +1 -5.01946826 +1
H -0.14588318 +1 4.68946511 +1 -3.82019113 +1
Ag 8.18978090 +1 -0.00722455 +1 3.43578859 +1
C 9.07380198 +1 0.66135574 +1 1.60377476 +1
C 2.21500970 +1 4.50527804 +1 -7.17541461 +1
H 3.16780096 +1 4.73694229 +1 -6.63674153 +1
H 1.97704024 +1 5.38140838 +1 -7.82047980 +1
H 1.32612334 +1 3.49892953 +1 -5.44479636 +1
N 9.54459310 +1 1.02904236 +1 0.60627189 +1
N 2.44434863 +1 3.28477277 +1 -8.04782052 +1
H 2.93251090 +1 2.59705024 +1 -7.43779094 +1
H 1.52234889 +1 2.83062844 +1 -8.17799456 +1
Tv 6.77857981 +1 7.99496742 +1 2.59625854 +1
Tv 4.80221618 +1 -3.67047131 +1 13.34205999 +1
Tv -7.68653167 +1 4.92612176 +1 4.72166970 +1