SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 10:56:31 2021
No. of days remaining = 364
Empirical Formula: C16 H64 N8 Pd4 Br16 = 108 atoms
MERS=(1,1,1) MS=4 UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Dimethylammonium) tetrabromo-palladium(ii) (FETHOB)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -493.43635 KCAL/MOL = -2064.53769 KJ/MOL
H.o.F. per unit cell = -123.35909 KCAL, for 4 unit cells, unit cell = C4 H16 N2 Pd1 Br4
TOTAL ENERGY = -10004.24309 EV
ELECTRONIC ENERGY = -32188350.52056 EV
CORE-CORE REPULSION = 32178346.27746 EV
VOLUME OF UNIT CELL = 1169.938 CUBIC ANGSTROMS
DENSITY = 2.942 GRAMS/CC
A = 9.375 ANGSTROMS
B = 6.876 ANGSTROMS
C = 18.185 ANGSTROMS
ALPHA = 88.269 DEGREES
BETA = 92.227 DEGREES
GAMMA = 87.870 DEGREES
GRADIENT NORM = 9.48020 = 0.91223 PER ATOM
(SZ) = 4.000000
(S**2) = 20.007653
NO. OF ALPHA ELECTRONS = 164
NO. OF BETA ELECTRONS = 156
IONIZATION POTENTIAL = 7.559233 EV
ALPHA SOMO LUMO (EV) = -7.559 0.031
BETA SOMO LUMO (EV) = -8.199 -2.301
MOLECULAR WEIGHT = 2072.7992
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.11 GPa
Tv( 110) Pressure: -0.07 GPa
Tv( 111) Pressure: 0.15 GPa
SCF CALCULATIONS = 16
WALL-CLOCK TIME = 9 MINUTES AND 13.598 SECONDS
COMPUTATION TIME = 8 MINUTES AND 58.525 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) MS=4 UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Dimethylammonium) tetrabromo-palladium(ii) (FETHOB)
Pd -0.08516463 +1 0.05291533 +1 -0.00952609 +1
Br 2.40517365 +1 0.00448454 +1 0.03469441 +1
Br -0.09020113 +1 2.51737584 +1 -0.58742001 +1
Br -2.57473051 +1 -0.04705777 +1 -0.02991515 +1
Br -0.06232344 +1 -2.39484582 +1 0.58769621 +1
Pd -9.21780310 +1 -2.48804278 +1 -2.40589776 +1
Br -6.72332331 +1 -2.53183706 +1 -2.36598811 +1
Br -9.23366125 +1 -0.02119563 +1 -2.97969639 +1
Br -11.70965862 +1 -2.59466823 +1 -2.43571117 +1
Br -9.20281973 +1 -4.93366852 +1 -1.80708758 +1
Pd -0.01900331 +1 -6.11780802 +1 1.25806519 +1
Br 2.48812617 +1 -6.06009492 +1 1.18172889 +1
Br -0.05072177 +1 -5.50345932 +1 -1.17479369 +1
Br -2.52702098 +1 -6.08153198 +1 1.24685856 +1
Br 0.01577624 +1 -6.66919763 +1 3.68654277 +1
Pd -9.11192263 +1 -3.60979103 +1 3.57066061 +1
Br -6.60273374 +1 -3.56484545 +1 3.48774385 +1
Br -9.15660560 +1 -3.01086806 +1 1.13772561 +1
Br -11.62240776 +1 -3.54098577 +1 3.57428816 +1
Br -9.06818704 +1 -4.16218787 +1 5.99335181 +1
N 1.99982606 +1 -2.73791261 +1 -2.20396042 +1
C 2.84751519 +1 -3.42777130 +1 -1.17635240 +1
C 2.89624143 +1 -2.02798907 +1 -3.17554134 +1
N -7.11318787 +1 -0.23631441 +1 0.09795461 +1
C -6.25610403 +1 -0.94145070 +1 1.10841475 +1
C -6.22428175 +1 0.48047553 +1 -0.87520640 +1
N -2.14096955 +1 -2.80550356 +1 -2.20524800 +1
C -2.97212748 +1 -3.51859478 +1 -1.17839166 +1
C -3.05808969 +1 -2.08848964 +1 -3.15130311 +1
N -11.22986474 +1 -0.27999813 +1 0.08407468 +1
C -12.07593053 +1 -0.98646363 +1 1.10245826 +1
C -12.13361555 +1 0.42427608 +1 -0.88339340 +1
N 2.04622023 +1 -3.35027185 +1 3.37429525 +1
C 2.93097270 +1 -4.33677536 +1 4.07808588 +1
C 2.90671558 +1 -2.38823085 +1 2.60947906 +1
N -7.09074951 +1 -5.87597859 +1 0.99462092 +1
C -6.18547671 +1 -6.84491549 +1 1.69702799 +1
C -6.25156323 +1 -4.90133543 +1 0.22162938 +1
N -2.07417688 +1 -3.31565960 +1 3.38099072 +1
C -2.95260722 +1 -4.30076722 +1 4.09538844 +1
C -2.94049045 +1 -2.34021811 +1 2.63973693 +1
N -11.23917860 +1 -5.83355824 +1 1.02443447 +1
C -12.12070828 +1 -6.81757180 +1 1.73536000 +1
C -12.10083927 +1 -4.85009956 +1 0.28877264 +1
H 1.38015301 +1 -3.43570666 +1 -2.70108554 +1
H 1.35421844 +1 -2.04822464 +1 -1.73791609 +1
H 3.38570858 +1 -4.28080238 +1 -1.62057805 +1
H 2.21404834 +1 -3.80930833 +1 -0.35455652 +1
H 3.58512345 +1 -2.73052569 +1 -0.74159166 +1
H 2.32915876 +1 -1.75356839 +1 -4.08240315 +1
H 3.74085159 +1 -2.66584840 +1 -3.48682354 +1
H 3.30664441 +1 -1.10688142 +1 -2.72810492 +1
H -7.73934237 +1 -0.92742279 +1 -0.39935958 +1
H -7.75180410 +1 0.45176445 +1 0.57888205 +1
H -5.76489538 +1 -1.81973914 +1 0.65861087 +1
H -6.87454819 +1 -1.28886722 +1 1.95712566 +1
H -5.47994743 +1 -0.26537359 +1 1.50611408 +1
H -6.79432260 +1 0.75009289 +1 -1.78107916 +1
H -5.37423244 +1 -0.14974663 +1 -1.18785546 +1
H -5.82142329 +1 1.40569096 +1 -0.42904960 +1
H -1.52357570 +1 -3.49488923 +1 -2.72604941 +1
H -1.49386476 +1 -2.11959374 +1 -1.73731531 +1
H -3.45877173 +1 -4.40374736 +1 -1.61972220 +1
H -2.33612087 +1 -3.85162483 +1 -0.33692161 +1
H -3.75179587 +1 -2.85339846 +1 -0.76872358 +1
H -2.50662422 +1 -1.78384843 +1 -4.05686735 +1
H -3.89717031 +1 -2.73217476 +1 -3.46460048 +1
H -3.47593042 +1 -1.18019832 +1 -2.68588593 +1
H -10.60728622 +1 -0.97622385 +1 -0.42181443 +1
H -10.58861236 +1 0.40928075 +1 0.55371131 +1
H -12.54695962 +1 -1.88022255 +1 0.66148131 +1
H -11.45599231 +1 -1.30824293 +1 1.96029331 +1
H -12.86646086 +1 -0.32077244 +1 1.48822759 +1
H -11.55928574 +1 0.76416696 +1 -1.76176827 +1
H -12.93531192 +1 -0.24224340 +1 -1.24512590 +1
H -12.59984911 +1 1.30867326 +1 -0.41798021 +1
H 1.44413292 +1 -2.83290692 +1 4.07525086 +1
H 1.38671801 +1 -3.84893788 +1 2.71871905 +1
H 3.38215814 +1 -3.89026056 +1 4.97983827 +1
H 3.74712093 +1 -4.68851158 +1 3.42500851 +1
H 2.34377783 +1 -5.22169636 +1 4.38107106 +1
H 2.30829568 +1 -1.51623551 +1 2.28528560 +1
H 3.32579438 +1 -2.86907626 +1 1.71054201 +1
H 3.73470880 +1 -2.01496093 +1 3.23741502 +1
H -7.69768597 +1 -5.36749511 +1 1.69668427 +1
H -7.74593277 +1 -6.38830545 +1 0.34511040 +1
H -5.75483001 +1 -6.39618990 +1 2.60701948 +1
H -5.35450989 +1 -7.16668797 +1 1.04589099 +1
H -6.75110725 +1 -7.74934400 +1 1.98328762 +1
H -6.86751006 +1 -4.04285494 +1 -0.10517125 +1
H -5.82502248 +1 -5.38113231 +1 -0.67426525 +1
H -5.42565516 +1 -4.51019065 +1 0.84050610 +1
H -1.45161812 +1 -2.81243857 +1 4.07262242 +1
H -1.43492530 +1 -3.81664059 +1 2.70932168 +1
H -3.36350856 +1 -3.86665375 +1 5.02077108 +1
H -3.79683709 +1 -4.62381405 +1 3.46137090 +1
H -2.37171263 +1 -5.20419909 +1 4.35412381 +1
H -2.33610547 +1 -1.48118334 +1 2.29302258 +1
H -3.39638233 +1 -2.81777518 +1 1.75658429 +1
H -3.74681762 +1 -1.95525463 +1 3.28693003 +1
H -10.61563171 +1 -5.33567645 +1 1.71983940 +1
H -10.60078728 +1 -6.33262836 +1 0.35178252 +1
H -12.53043330 +1 -6.38635770 +1 2.66281765 +1
H -12.96378271 +1 -7.13824304 +1 1.09827269 +1
H -11.54015681 +1 -7.72226595 +1 1.99111906 +1
H -11.48635883 +1 -4.01240974 +1 -0.08963583 +1
H -12.59347355 +1 -5.33333542 +1 -0.57188721 +1
H -12.87966818 +1 -4.43266801 +1 0.94945008 +1
Tv -0.11086849 +1 6.64238644 +1 -6.61480071 +1
Tv 0.05194413 +1 5.03001898 +1 4.68790482 +1
Tv 18.17277337 +1 -0.04457983 +1 0.65233271 +1