SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 12:57:59 2021
No. of days remaining = 365
Empirical Formula: O36 Pd36 = 72 atoms
RELSCF=100 MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Palladium(ii) oxide (PdO) (ICSD 24692)
h=-20.4 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1435.92221 KCAL/MOL = -6007.89854 KJ/MOL
H.o.F. per unit cell = -39.88673 KCAL, for 36 unit cells, unit cell = O1 Pd1
TOTAL ENERGY = -29635.24985 EV
ELECTRONIC ENERGY = -113684553.25795 EV
CORE-CORE REPULSION = 113654918.00810 EV
VOLUME OF UNIT CELL = 55.095 CUBIC ANGSTROMS
DENSITY = 7.378 GRAMS/CC
A = 4.745 ANGSTROMS
B = 3.529 ANGSTROMS
C = 3.290 ANGSTROMS
ALPHA = 90.175 DEGREES
BETA = 90.017 DEGREES
GAMMA = 89.983 DEGREES
VOLUME OF CLUSTER = 991.71568 ANGSTROMS**3 = 597.225 CM**3/MOLE
GRADIENT NORM = 4.96011 = 0.58455 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 5.281894 EV
HOMO LUMO ENERGIES (EV) = -5.282 -1.261
MOLECULAR WEIGHT = 4406.3784
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.15 GPa
Tv( 74) Pressure: 0.06 GPa
Tv( 75) Pressure: -0.00 GPa
SCF CALCULATIONS = 12
WALL-CLOCK TIME = 15 MINUTES AND 16.176 SECONDS
COMPUTATION TIME = 15 MINUTES AND 4.638 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=100 MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Palladium(ii) oxide (PdO) (ICSD 24692)
h=-20.4 hr=crc
Pd 0.01087301 +1 0.46432114 +1 -0.06634928 +1
Pd 1.61613861 +1 3.15442590 +1 1.46185313 +1
O 1.54018875 +1 1.85650191 +1 -0.23568984 +1
O -0.27342459 +1 2.02595653 +1 -1.44015209 +1
Pd -3.97842396 +1 0.50084005 +1 -3.26188329 +1
Pd -1.97405795 +1 3.01994964 +1 -1.64686627 +1
O -2.55634276 +1 2.04382740 +1 -3.26936259 +1
O -4.13000773 +1 1.91044760 +1 -4.77815667 +1
Pd -1.51067804 +1 -2.21924395 +1 1.67507461 +1
Pd 0.30094586 +1 0.24831007 +1 3.06728517 +1
O 0.21477259 +1 -1.04717952 +1 1.36212160 +1
O -1.58175448 +1 -0.84162919 +1 0.12657761 +1
Pd -5.37881989 +1 -2.18488012 +1 -1.42382884 +1
Pd -3.31061162 +1 0.16429532 +1 -0.01359709 +1
O -3.83564275 +1 -0.82241708 +1 -1.67795785 +1
O -5.43493534 +1 -0.99394107 +1 -3.16369837 +1
Pd -3.26649419 +1 -4.49518577 +1 3.82231115 +1
Pd -1.23448235 +1 -2.37867211 +1 4.95051980 +1
O -1.48516607 +1 -3.63303822 +1 3.19486366 +1
O -3.26356407 +1 -3.32056870 +1 2.08405049 +1
Pd -7.11962190 +1 -4.45983670 +1 0.73653681 +1
Pd -4.97383553 +1 -2.25735453 +1 2.03063319 +1
O -5.40987426 +1 -3.30227539 +1 0.36432694 +1
O -6.88592700 +1 -3.58211288 +1 -1.13132331 +1
Pd 1.18319700 +1 -1.97056949 +1 -2.12059343 +1
Pd 3.18541796 +1 0.56297960 +1 -0.52524712 +1
O 2.75885121 +1 -0.61560197 +1 -2.31778233 +1
O 0.97314809 +1 -0.48713149 +1 -3.57525139 +1
Pd -2.25395312 +1 -1.93855415 +1 -4.87449216 +1
Pd -0.69468481 +1 0.81759839 +1 -3.26670933 +1
O -0.77065642 +1 -0.47190219 +1 -4.97315778 +1
O -2.39054657 +1 -0.56582852 +1 -6.44231441 +1
Pd -0.33780123 +1 -4.60757549 +1 -0.32411013 +1
Pd 1.85273165 +1 -2.35156379 +1 1.10201455 +1
O 1.42231673 +1 -3.51230170 +1 -0.71103044 +1
O -0.33425542 +1 -3.38010868 +1 -1.99585506 +1
Pd -3.70826008 +1 -4.57567909 +1 -3.02498256 +1
Pd -1.98383251 +1 -2.04271250 +1 -1.69347359 +1
O -2.06229118 +1 -3.36530586 +1 -3.38109121 +1
O -3.70335808 +1 -3.46285151 +1 -4.81536490 +1
Pd -2.05753538 +1 -6.85507756 +1 1.81923517 +1
Pd 0.19374174 +1 -4.74917903 +1 3.14276888 +1
O -0.33723773 +1 -5.70369656 +1 1.47234112 +1
O -1.98421218 +1 -5.81762945 +1 0.03593536 +1
Pd -5.45393667 +1 -6.82253909 +1 -0.90121509 +1
Pd -3.62479082 +1 -4.50639891 +1 0.32400506 +1
O -3.71496719 +1 -5.80063737 +1 -1.35155288 +1
O -5.47586592 +1 -5.65247482 +1 -2.64327062 +1
Pd 2.75762080 +1 -4.23867934 +1 -3.82952029 +1
Pd 4.50912480 +1 -1.60002795 +1 -2.19982535 +1
O 4.09848424 +1 -2.62372636 +1 -3.86743764 +1
O 2.70819778 +1 -2.91929331 +1 -5.43292090 +1
Pd -0.95366533 +1 -4.20395489 +1 -6.80357182 +1
Pd 0.91644863 +1 -1.73717450 +1 -5.30530646 +1
O 0.63771648 +1 -2.90070268 +1 -7.09203475 +1
O -1.19002495 +1 -2.57275557 +1 -8.10522562 +1
Pd 1.34979207 +1 -6.94642868 +1 -1.98283394 +1
Pd 3.16234908 +1 -4.46910944 +1 -0.55499783 +1
O 2.82852132 +1 -5.53462829 +1 -2.22328467 +1
O 1.42270847 +1 -5.85693202 +1 -3.77709064 +1
Pd -2.48259259 +1 -6.91037770 +1 -5.05436735 +1
Pd -0.40152075 +1 -4.65611092 +1 -3.69622322 +1
O -0.73344498 +1 -5.83791806 +1 -5.50445346 +1
O -2.55309907 +1 -5.48281690 +1 -6.53465094 +1
Pd -0.36105603 +1 -9.16212115 +1 0.13755164 +1
Pd 1.51720109 +1 -6.83819178 +1 1.46806730 +1
O 1.40718802 +1 -8.09210945 +1 -0.21411399 +1
O -0.14546578 +1 -8.33365678 +1 -1.74260844 +1
Pd -4.20665760 +1 -9.12434080 +1 -2.94315366 +1
Pd -2.03853331 +1 -7.11867489 +1 -1.68488911 +1
O -2.40813701 +1 -8.31282340 +1 -3.55518636 +1
O -4.23585382 +1 -8.03760972 +1 -4.73634938 +1
Tv -7.40496291 +1 0.06939951 +1 -5.93394562 +1
Tv -4.77899481 +1 -7.40061660 +1 5.87199735 +1
Tv 4.29060501 +1 -7.03744388 +1 -5.43180342 +1