SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 09:17:06 2021
No. of days remaining = 364
Empirical Formula: C36 H18 Cs18 = 72 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium hydrogen acetylide (CsHC2) (ICSD 107491)
h=-18.8 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 42.06306 KCAL/MOL = 175.99182 KJ/MOL
H.o.F. per unit cell = 2.33684 KCAL, for 18 unit cells, unit cell = C2 H1 Cs1
TOTAL ENERGY = -4759.70505 EV
ELECTRONIC ENERGY = -9051327.29897 EV
CORE-CORE REPULSION = 9046567.59392 EV
VOLUME OF UNIT CELL = 1422.541 CUBIC ANGSTROMS
DENSITY = 3.318 GRAMS/CC
A = 8.443 ANGSTROMS
B = 13.956 ANGSTROMS
C = 13.960 ANGSTROMS
ALPHA = 120.142 DEGREES
BETA = 90.004 DEGREES
GAMMA = 89.951 DEGREES
GRADIENT NORM = 4.90656 = 0.57824 PER ATOM
NO. OF FILLED LEVELS = 90
IONIZATION POTENTIAL = 9.833210 EV
HOMO LUMO ENERGIES (EV) = -9.833 -0.374
MOLECULAR WEIGHT = 2842.8354
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.10 GPa
Tv( 74) Pressure: 0.15 GPa
Tv( 75) Pressure: 0.11 GPa
SCF CALCULATIONS = 10
WALL-CLOCK TIME = 51.387 SECONDS
COMPUTATION TIME = 50.958 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium hydrogen acetylide (CsHC2) (ICSD 107491)
h=-18.8 hr=guess
Cs -0.24152126 +1 -0.20726655 +1 -0.12328125 +1
Cs -5.22265633 +1 -2.56064914 +1 -0.15271647 +1
Cs -0.69556726 +1 -5.73720436 +1 -0.12946127 +1
Cs -4.67477155 +1 -1.02676673 +1 -4.35720754 +1
Cs -2.28401285 +1 -6.05178335 +1 -4.34944210 +1
Cs 0.82839646 +1 -1.46174609 +1 -4.34783332 +1
Cs -6.34093631 +1 -5.43191334 +1 -5.77493361 +1
Cs -6.67475686 +1 5.35270639 +1 -5.79217497 +1
Cs -2.13971607 +1 2.18969339 +1 -5.77118601 +1
Cs -6.14456602 +1 6.92054577 +1 -1.56757147 +1
Cs -3.74029795 +1 1.91015449 +1 -1.55538710 +1
Cs -5.29661224 +1 -6.67503119 +1 -1.54645262 +1
Cs -7.80176754 +1 2.49558027 +1 -2.96825444 +1
Cs 0.87071770 +1 2.65448255 +1 -2.94105450 +1
Cs -8.26423035 +1 -3.01687353 +1 -2.97272369 +1
Cs -3.24369994 +1 -8.94873798 +1 1.28159214 +1
Cs -5.21623559 +1 9.85791575 +1 1.24302856 +1
Cs -6.73764223 +1 1.27135062 +1 1.25397022 +1
C -5.51435289 +1 4.09467651 +1 -0.03350725 +1
C -1.64155564 +1 3.88239646 +1 0.03178252 +1
C -3.38843352 +1 7.38550998 +1 -0.02484816 +1
C -1.27436789 +1 4.85325975 +1 -4.23172465 +1
C -4.42857173 +1 7.17617157 +1 -4.24731915 +1
C -4.81464253 +1 3.28291622 +1 -4.21148737 +1
C 2.06411798 +1 1.36251382 +1 -5.60357683 +1
C -7.70055408 +1 -1.37032658 +1 -5.66651511 +1
C -0.45399355 +1 -8.53572473 +1 -5.60218937 +1
C -7.37792762 +1 -0.36798644 +1 -1.39731786 +1
C -1.51407235 +1 -8.73249754 +1 -1.38485824 +1
C 2.72528724 +1 0.55621467 +1 -1.40177133 +1
C -4.05494656 +1 -3.86600680 +1 -2.83195660 +1
C -0.14678646 +1 -4.08414521 +1 -2.81335533 +1
C -1.92973885 +1 -0.59644042 +1 -2.79380911 +1
C 0.17589610 +1 -3.08164263 +1 1.41814250 +1
C -2.96615489 +1 -0.78207535 +1 1.42946738 +1
C -3.39246778 +1 -4.67417635 +1 1.40298618 +1
C -6.64881003 +1 3.96620907 +1 -0.47463170 +1
C -0.95939910 +1 3.00931018 +1 -0.48835032 +1
C -2.90918809 +1 8.42328286 +1 -0.46222184 +1
C -0.16589763 +1 5.13697979 +1 -4.66661135 +1
C -5.23089252 +1 7.98090205 +1 -4.70204346 +1
C -5.13855501 +1 2.21269858 +1 -4.70920353 +1
C 0.94833789 +1 1.22546540 +1 -6.08719522 +1
C -7.03779088 +1 -2.30805197 +1 -6.09039696 +1
C -0.02141025 +1 -7.49953861 +1 -6.08955584 +1
C -6.29118141 +1 -0.08785386 +1 -1.88556339 +1
C -2.28782109 +1 -7.90554546 +1 -1.84940958 +1
C 2.43974731 +1 -0.55480397 +1 -1.82839832 +1
C -5.19303977 +1 -3.97794018 +1 -3.26842259 +1
C 0.51568145 +1 -5.01490976 +1 -3.25240752 +1
C -1.50397835 +1 0.43580095 +1 -3.29522868 +1
C 1.27951711 +1 -2.77788445 +1 0.98438756 +1
C -3.71598063 +1 0.03959104 +1 0.91862618 +1
C -3.68585240 +1 -5.77653313 +1 0.95985160 +1
H -4.55507273 +1 4.20528460 +1 0.31957873 +1
H -2.21624098 +1 4.62017199 +1 0.45871882 +1
H -3.79155685 +1 6.50850551 +1 0.32989227 +1
H -2.21216464 +1 4.61337501 +1 -3.88424247 +1
H -3.75046345 +1 6.49568779 +1 -3.88003682 +1
H -4.53759078 +1 4.18531961 +1 -3.80312317 +1
H 3.00691357 +1 1.47752655 +1 -5.20985720 +1
H -8.26144636 +1 -0.57711297 +1 -5.32889702 +1
H -0.82011495 +1 -9.41212621 +1 -5.20908890 +1
H -8.29500240 +1 -0.60297186 +1 -0.99612754 +1
H -0.85929171 +1 -9.43069681 +1 -1.00992377 +1
H 2.96884885 +1 1.49485729 +1 -1.05968018 +1
H -3.09311985 +1 -3.76935979 +1 -2.48113655 +1
H -0.70604829 +1 -3.29747928 +1 -2.45805535 +1
H -2.29331417 +1 -1.46983555 +1 -2.39059165 +1
H -0.75729797 +1 -3.33879666 +1 1.76510189 +1
H -2.33058497 +1 -1.47776047 +1 1.84138669 +1
H -3.14319383 +1 -3.74320724 +1 1.76061013 +1
Tv -0.02775579 +1 0.01744806 +1 8.44341861 +1
Tv 4.66892749 +1 13.15149951 +1 0.00003203 +1
Tv 9.03143315 +1 -10.64478606 +1 0.05072570 +1