SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 01:43:35 2021
No. of days remaining = 364
Empirical Formula: C24 H64 N8 Ge4 Br16 = 116 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetrabromo-(1,2-bis(dimethylamino)ethane)-germanium(iv) (DITCUF)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -497.98341 KCAL/MOL = -2083.56261 KJ/MOL
H.o.F. per unit cell = -124.49585 KCAL, for 4 unit cells, unit cell = C6 H16 N2 Ge1 Br4
TOTAL ENERGY = -9231.00993 EV
ELECTRONIC ENERGY = -27744894.58150 EV
CORE-CORE REPULSION = 27735663.57156 EV
VOLUME OF UNIT CELL = 1287.060 CUBIC ANGSTROMS
DENSITY = 2.624 GRAMS/CC
A = 11.874 ANGSTROMS
B = 7.357 ANGSTROMS
C = 14.735 ANGSTROMS
ALPHA = 89.772 DEGREES
BETA = 90.052 DEGREES
GAMMA = 89.998 DEGREES
GRADIENT NORM = 13.48180 = 1.25175 PER ATOM
NO. OF FILLED LEVELS = 164
IONIZATION POTENTIAL = 9.622545 EV
HOMO LUMO ENERGIES (EV) = -9.623 -2.782
MOLECULAR WEIGHT = 2033.6472
Pressure required to constrain translation vectors
Tv( 117) Pressure: 0.43 GPa
Tv( 118) Pressure: 0.27 GPa
Tv( 119) Pressure: 0.25 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 10 MINUTES AND 44.174 SECONDS
COMPUTATION TIME = 10 MINUTES AND 32.551 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetrabromo-(1,2-bis(dimethylamino)ethane)-germanium(iv) (DITCUF)
Ge 0.02018254 +1 0.04711908 +1 0.06499534 +1
Br -6.35544748 +1 1.98840679 +1 -0.94368293 +1
Br -4.14711751 +1 4.58745904 +1 -0.91562685 +1
Br -7.11752580 +1 5.09706966 +1 -2.46361158 +1
Br -8.76200384 +1 4.01790558 +1 0.31540699 +1
N -5.79327817 +1 3.77882670 +1 1.73132023 +1
N -6.58001396 +1 6.32101692 +1 0.57640672 +1
C -6.83043720 +1 3.02901368 +1 2.50551224 +1
H -6.42404492 +1 2.63548298 +1 3.45493188 +1
H -7.19140991 +1 2.15884481 +1 1.92609141 +1
H -7.69318584 +1 3.66144040 +1 2.76377918 +1
C -4.56160650 +1 2.93065780 +1 1.78794265 +1
H -4.30423848 +1 2.65916368 +1 2.83016577 +1
H -3.67611912 +1 3.43743060 +1 1.37889347 +1
H -4.70846614 +1 1.99038185 +1 1.23480801 +1
C -5.49771560 +1 5.07234039 +1 2.43051591 +1
H -4.47053600 +1 5.41845732 +1 2.17114026 +1
H -5.48754982 +1 4.94011952 +1 3.53938489 +1
C -6.53896007 +1 6.12915551 +1 2.06085797 +1
H -7.54999663 +1 5.83781608 +1 2.43354019 +1
H -6.30037546 +1 7.08748377 +1 2.58258572 +1
C -7.82779897 +1 7.07874872 +1 0.24888275 +1
H -8.72486952 +1 6.61648757 +1 0.68908484 +1
H -7.96451219 +1 7.15766000 +1 -0.84103627 +1
H -7.79497846 +1 8.10843914 +1 0.65302001 +1
C -5.44510479 +1 7.19991922 +1 0.16679645 +1
H -5.34592036 +1 7.21623121 +1 -0.93311536 +1
H -4.49070856 +1 6.87484060 +1 0.60807532 +1
H -5.59468430 +1 8.24477633 +1 0.49602131 +1
Ge -6.43568720 +1 4.35140974 +1 -0.21607154 +1
Ge -2.48697632 +1 -3.50756217 +1 8.78111014 +1
Br -3.11512788 +1 -1.18553317 +1 9.32898674 +1
Br -1.00243357 +1 -3.50154115 +1 10.68014202 +1
Br -4.23968541 +1 -4.40462913 +1 10.26030011 +1
Br -4.11304023 +1 -3.44242568 +1 6.99677703 +1
N -0.91062034 +1 -2.79783644 +1 7.53880225 +1
N -1.91750209 +1 -5.45292443 +1 8.13613784 +1
C -1.38936078 +1 -2.14727786 +1 6.27982152 +1
H -0.55907474 +1 -1.67113932 +1 5.72600822 +1
H -2.11920092 +1 -1.34946887 +1 6.51084898 +1
H -1.86244425 +1 -2.86710598 +1 5.59572802 +1
C 0.02126533 +1 -1.80968987 +1 8.16732347 +1
H 0.80037154 +1 -1.47766101 +1 7.45362956 +1
H 0.55731556 +1 -2.22221769 +1 9.03328386 +1
H -0.52372840 +1 -0.91005806 +1 8.49188965 +1
C -0.12123801 +1 -4.02423254 +1 7.19001894 +1
H 0.60256559 +1 -4.25496541 +1 8.00544549 +1
H 0.50925014 +1 -3.85608161 +1 6.28412335 +1
C -1.05555394 +1 -5.20786644 +1 6.93666119 +1
H -1.69522915 +1 -5.02376412 +1 6.04069643 +1
H -0.45057142 +1 -6.11267059 +1 6.68369343 +1
C -3.02800788 +1 -6.36765224 +1 7.72579600 +1
H -3.57355768 +1 -5.99718006 +1 6.84464716 +1
H -3.74221245 +1 -6.51153891 +1 8.55169683 +1
H -2.64499060 +1 -7.36608942 +1 7.44106426 +1
C -1.12739442 +1 -6.20346156 +1 9.15634234 +1
H -1.67408471 +1 -6.24837797 +1 10.11494516 +1
H -0.13933131 +1 -5.75037722 +1 9.32748765 +1
H -0.93571460 +1 -7.24574570 +1 8.84046192 +1
Ge -6.79542371 +1 -2.68947322 +1 2.36353298 +1
Br -7.74034345 +1 -3.40594848 +1 4.53227756 +1
Br -5.17590979 +1 -1.37414291 +1 3.55583023 +1
Br -8.25871496 +1 -0.70172481 +1 2.31134889 +1
Br -8.55082709 +1 -3.94081236 +1 1.29352883 +1
N -5.46318625 +1 -4.35577938 +1 2.37631876 +1
N -5.98494635 +1 -2.24794693 +1 0.44568982 +1
C -6.14129557 +1 -5.67013276 +1 2.15615880 +1
H -5.44235029 +1 -6.51570058 +1 2.29266625 +1
H -6.96005254 +1 -5.80819383 +1 2.88639731 +1
H -6.55905312 +1 -5.75729214 +1 1.14220187 +1
C -4.65077070 +1 -4.53039703 +1 3.62113983 +1
H -3.99744015 +1 -5.42223113 +1 3.55818964 +1
H -3.98404926 +1 -3.67910106 +1 3.81825606 +1
H -5.30442009 +1 -4.66791223 +1 4.49609657 +1
C -4.52275844 +1 -4.09384293 +1 1.23791584 +1
H -3.70653779 +1 -3.41100860 +1 1.56908790 +1
H -4.00524268 +1 -5.03029638 +1 0.91784671 +1
C -5.27653819 +1 -3.50491990 +1 0.04473617 +1
H -6.01070878 +1 -4.23987413 +1 -0.36380826 +1
H -4.56122340 +1 -3.31218247 +1 -0.79112285 +1
C -6.97201349 +1 -1.91595805 +1 -0.62829185 +1
H -7.64081827 +1 -2.75938809 +1 -0.85905816 +1
H -7.58237785 +1 -1.04442486 +1 -0.34328601 +1
H -6.46606099 +1 -1.66767275 +1 -1.58049839 +1
C -5.00599283 +1 -1.12003813 +1 0.46598260 +1
H -5.45973681 +1 -0.22245019 +1 0.92278217 +1
H -4.08901245 +1 -1.37990319 +1 1.01658370 +1
H -4.68180815 +1 -0.83695450 +1 -0.55222989 +1
Br 0.39131041 +1 0.72217310 +1 -2.27975289 +1
Br 2.17688467 +1 -1.02187424 +1 0.05158108 +1
Br -0.95723607 +1 -2.10265160 +1 -0.64841202 +1
Br -2.17552526 +1 1.03176604 +1 -0.09381274 +1
N 0.92366372 +1 1.85331337 +1 0.75289011 +1
N -0.35451520 +1 -0.37040068 +1 2.11700533 +1
C 0.09380060 +1 3.07013870 +1 0.49497736 +1
H 0.64024815 +1 3.99706007 +1 0.74993013 +1
H -0.16718772 +1 3.13663512 +1 -0.57739420 +1
H -0.83563289 +1 3.07110593 +1 1.08324666 +1
C 2.27428696 +1 2.16653886 +1 0.18865451 +1
H 2.65845352 +1 3.13325500 +1 0.56912921 +1
H 3.03066224 +1 1.41369381 +1 0.45172512 +1
H 2.22999287 +1 2.24569793 +1 -0.90813432 +1
C 1.06990802 +1 1.66251251 +1 2.23308958 +1
H 2.00411244 +1 1.09643771 +1 2.45348493 +1
H 1.19433021 +1 2.64074346 +1 2.75698562 +1
C -0.15277987 +1 0.94391792 +1 2.80498960 +1
H -1.06849782 +1 1.57304394 +1 2.69717501 +1
H -0.02211673 +1 0.80540631 +1 3.90567470 +1
C -1.72844170 +1 -0.85921783 +1 2.45208261 +1
H -2.50516664 +1 -0.10909592 +1 2.23927806 +1
H -1.96169555 +1 -1.78043966 +1 1.89527516 +1
H -1.82336823 +1 -1.08989702 +1 3.53009627 +1
C 0.58803521 +1 -1.37410937 +1 2.69486566 +1
H 0.57812194 +1 -2.30297169 +1 2.09735678 +1
H 1.61795399 +1 -0.98980174 +1 2.74620440 +1
H 0.31297510 +1 -1.64917554 +1 3.72980315 +1
Tv 11.30753977 +1 0.73468879 +1 3.54719029 +1
Tv 2.14724772 +1 -3.45812686 +1 -6.12779681 +1
Tv 1.31419527 +1 12.94482099 +1 -6.91506268 +1