SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 13:34:11 2021
No. of days remaining = 364
Empirical Formula: C8 H48 N24 Pd4 Cl16 = 100 atoms
MERS=(1,1,1) MS=4 UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Guanidinium) tetrachloro-palladium(ii) (DILJEN)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -643.14353 KCAL/MOL = -2690.91252 KJ/MOL
H.o.F. per unit cell = -160.78588 KCAL, for 4 unit cells, unit cell = C2 H12 N6 Pd1 Cl4
TOTAL ENERGY = -12496.50166 EV
ELECTRONIC ENERGY = -42490305.96072 EV
CORE-CORE REPULSION = 42477809.45906 EV
VOLUME OF UNIT CELL = 965.921 CUBIC ANGSTROMS
DENSITY = 2.533 GRAMS/CC
A = 10.625 ANGSTROMS
B = 9.141 ANGSTROMS
C = 9.952 ANGSTROMS
ALPHA = 89.018 DEGREES
BETA = 88.494 DEGREES
GAMMA = 88.849 DEGREES
GRADIENT NORM = 20.23029 = 2.02303 PER ATOM
(SZ) = 4.000000
(S**2) = 23.873934
NO. OF ALPHA ELECTRONS = 180
NO. OF BETA ELECTRONS = 172
IONIZATION POTENTIAL = 8.356667 EV
ALPHA SOMO LUMO (EV) = -8.357 -3.205
BETA SOMO LUMO (EV) = -8.503 -1.949
MOLECULAR WEIGHT = 1473.4760
Pressure required to constrain translation vectors
Tv( 101) Pressure: 0.11 GPa
Tv( 102) Pressure: -0.13 GPa
Tv( 103) Pressure: 0.30 GPa
SCF CALCULATIONS = 209
WALL-CLOCK TIME = 2 HOURS 37 MINUTES AND 33.879 SECONDS
COMPUTATION TIME = 2 HOURS 34 MINUTES AND 15.029 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) MS=4 UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Guanidinium) tetrachloro-palladium(ii) (DILJEN)
Pd 0.05200478 +1 -1.01920274 +1 0.42013750 +1
Cl -1.21540613 +1 -2.36886198 +1 -0.81261703 +1
Cl -1.12892872 +1 0.43453687 +1 -0.65411224 +1
Cl 1.50464672 +1 0.70486079 +1 0.54492223 +1
Cl 1.52797406 +1 -2.85561681 +1 0.57403108 +1
Pd -4.99403045 +1 -5.50888973 +1 -3.12495760 +1
Cl -6.96344225 +1 -5.55267755 +1 -1.96910038 +1
Cl -6.07066263 +1 -5.48684181 +1 -5.12420208 +1
Cl -3.50101323 +1 -4.08235033 +1 -3.89849020 +1
Cl -4.09470794 +1 -5.37358202 +1 -1.16704340 +1
Pd 0.00378351 +1 -3.10831904 +1 -6.70550207 +1
Cl -1.62913032 +1 -1.86796386 +1 -6.14018604 +1
Cl -0.95065457 +1 -5.12579303 +1 -6.48313676 +1
Cl 1.70413427 +1 -4.06344217 +1 -7.56816303 +1
Cl 1.30358419 +1 -1.30976161 +1 -6.30049674 +1
Pd -4.72398257 +1 1.80582763 +1 -5.50369848 +1
Cl -6.62477867 +1 2.20015405 +1 -6.70338697 +1
Cl -6.17512045 +1 0.77733382 +1 -3.81234537 +1
Cl -2.89901671 +1 0.79007888 +1 -4.71996196 +1
Cl -4.00386820 +1 1.06696952 +1 -7.53965937 +1
C -0.52116907 +1 2.72692050 +1 -6.05796472 +1
N -1.01078490 +1 1.80082813 +1 -7.03814339 +1
N -1.42167579 +1 3.60943447 +1 -5.45967491 +1
N 0.72063255 +1 3.28100726 +1 -6.51461772 +1
H -0.65278185 +1 0.86182656 +1 -6.88913512 +1
H -2.03658918 +1 1.77569918 +1 -7.08842507 +1
H -0.99994630 +1 4.30778361 +1 -4.81666410 +1
H -2.27548321 +1 3.19811746 +1 -5.08711321 +1
H 0.91691885 +1 4.21205990 +1 -6.14524187 +1
H 1.52193498 +1 2.68453646 +1 -6.31826926 +1
C -6.03216621 +1 -1.86593252 +1 -1.50709023 +1
N -6.02921808 +1 -2.97827597 +1 -0.72189826 +1
N -7.22111134 +1 -1.22504513 +1 -1.67494656 +1
N -4.88384445 +1 -1.47247106 +1 -2.15746138 +1
H -5.14678485 +1 -3.43695574 +1 -0.49889042 +1
H -6.75698852 +1 -3.10730265 +1 -0.01843597 +1
H -7.33868257 +1 -0.41605479 +1 -2.26504082 +1
H -8.01284673 +1 -1.44336387 +1 -1.05049857 +1
H -4.95303732 +1 -1.14655894 +1 -3.12657418 +1
H -4.02606189 +1 -1.99087126 +1 -1.97269648 +1
C -0.46070251 +1 -5.66718656 +1 -0.87443550 +1
N -1.20883161 +1 -5.06387791 +1 0.07556804 +1
N -0.94412386 +1 -6.03690657 +1 -2.11065804 +1
N 0.82960074 +1 -6.05396031 +1 -0.55480961 +1
H -0.75730858 +1 -4.48692798 +1 0.77407309 +1
H -2.20308174 +1 -4.87188617 +1 -0.05081944 +1
H -0.55387864 +1 -6.92773377 +1 -2.47918961 +1
H -1.94763489 +1 -5.96084617 +1 -2.29736020 +1
H 1.52032800 +1 -6.05854816 +1 -1.30681805 +1
H 1.21400831 +1 -5.73926351 +1 0.34221860 +1
C -5.90500321 +1 -1.91103031 +1 -6.34150978 +1
N -6.35524953 +1 -1.24558383 +1 -7.45328015 +1
N -6.84957899 +1 -2.74998871 +1 -5.62629822 +1
N -4.96500371 +1 -1.34249960 +1 -5.46903079 +1
H -6.05248828 +1 -0.28937414 +1 -7.61580249 +1
H -7.23970667 +1 -1.46436173 +1 -7.89192123 +1
H -7.04320324 +1 -2.56880264 +1 -4.65409184 +1
H -7.41606862 +1 -3.45351205 +1 -6.07677328 +1
H -4.14051603 +1 -1.92933144 +1 -5.32759734 +1
H -4.69231074 +1 -0.36757304 +1 -5.67460309 +1
C 0.95415917 +1 0.93635538 +1 -3.62860953 +1
N 1.36249396 +1 1.37915646 +1 -2.39736918 +1
N 1.76642055 +1 1.10535046 +1 -4.69990928 +1
N -0.19367446 +1 0.18305833 +1 -3.72418368 +1
H 0.66627271 +1 1.56265284 +1 -1.68023945 +1
H 2.21318830 +1 1.93326703 +1 -2.31635267 +1
H 1.64927215 +1 0.57043291 +1 -5.55883343 +1
H 2.69173236 +1 1.53326507 +1 -4.59970167 +1
H -0.51520400 +1 -0.05879951 +1 -4.66181880 +1
H -0.98083027 +1 0.41475213 +1 -3.10998472 +1
C -4.54459960 +1 0.36503330 +1 0.54219615 +1
N -4.02697862 +1 1.35881095 +1 -0.36601939 +1
N -3.70183548 +1 -0.07280807 +1 1.56998934 +1
N -5.93394976 +1 0.62107586 +1 0.81007180 +1
H -4.18407448 +1 1.10139816 +1 -1.33263576 +1
H -3.04925331 +1 1.60169163 +1 -0.21702060 +1
H -4.14313497 +1 -0.46192264 +1 2.40885255 +1
H -2.86910680 +1 -0.58675605 +1 1.29213259 +1
H -6.24758485 +1 0.33392168 +1 1.73761468 +1
H -6.54746110 +1 0.23853543 +1 0.10013870 +1
C 0.88429326 +1 -3.49066436 +1 -3.55606474 +1
N 1.50907291 +1 -4.41563028 +1 -4.35504889 +1
N 1.57664141 +1 -2.87562529 +1 -2.54256384 +1
N -0.32561543 +1 -3.02379198 +1 -3.93917157 +1
H 1.02720430 +1 -4.69370657 +1 -5.21396562 +1
H 2.20010175 +1 -5.05805462 +1 -3.97215974 +1
H 1.05977681 +1 -2.32409817 +1 -1.84360520 +1
H 2.43432921 +1 -3.29553601 +1 -2.18449180 +1
H -0.74725326 +1 -2.21746213 +1 -3.49643502 +1
H -0.87458710 +1 -3.52450148 +1 -4.65303840 +1
C -4.27567872 +1 -4.34115219 +1 -7.80636730 +1
N -3.75413044 +1 -5.48938420 +1 -7.29967089 +1
N -3.53477519 +1 -3.20459527 +1 -7.88087989 +1
N -5.46023890 +1 -4.42868218 +1 -8.53240313 +1
H -4.36584828 +1 -6.32322212 +1 -7.14353415 +1
H -2.96746024 +1 -5.44923491 +1 -6.63188215 +1
H -3.99391940 +1 -2.29712469 +1 -7.88240834 +1
H -2.52228278 +1 -3.22142264 +1 -7.70322681 +1
H -5.82890763 +1 -3.56253184 +1 -8.92580476 +1
H -6.19881375 +1 -5.05859671 +1 -8.19316291 +1
Tv 10.60793219 +1 0.48292820 +1 0.36165574 +1
Tv -0.32628011 +1 8.21294261 +1 3.99933732 +1
Tv 0.14554597 +1 -4.19800392 +1 9.02243549 +1