SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:00:03 2021
No. of days remaining = 365
Empirical Formula: N18 O54 Rb18 = 90 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium nitrate (hexagonal) (RbNO3) (ICSD 1614238)
h=-118.3 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2029.46859 KCAL/MOL = -8491.29659 KJ/MOL
H.o.F. per unit cell = -112.74826 KCAL, for 18 unit cells, unit cell = N1 O3 Rb1
TOTAL ENERGY = -19384.19644 EV
ELECTRONIC ENERGY = -33352538.46156 EV
CORE-CORE REPULSION = 33333154.26511 EV
VOLUME OF UNIT CELL = 909.218 CUBIC ANGSTROMS
DENSITY = 2.424 GRAMS/CC
A = 7.908 ANGSTROMS
B = 11.025 ANGSTROMS
C = 11.197 ANGSTROMS
ALPHA = 109.036 DEGREES
BETA = 83.945 DEGREES
GAMMA = 84.631 DEGREES
VOLUME OF CLUSTER = 1818.43573 ANGSTROMS**3 = 1095.087 CM**3/MOLE
GRADIENT NORM = 9.07557 = 0.95665 PER ATOM
NO. OF FILLED LEVELS = 216
IONIZATION POTENTIAL = 9.802668 EV
HOMO LUMO ENERGIES (EV) = -9.803 -2.752
MOLECULAR WEIGHT = 2654.5086
Pressure required to constrain translation vectors
Tv( 91) Pressure: 0.00 GPa
Tv( 92) Pressure: 0.19 GPa
Tv( 93) Pressure: 0.22 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 2 MINUTES AND 31.516 SECONDS
COMPUTATION TIME = 2 MINUTES AND 28.977 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium nitrate (hexagonal) (RbNO3) (ICSD 1614238)
h=-118.3 hr=dean
O -0.33432976 +1 -0.09662956 +1 -0.04034100 +1
O -1.17755151 +1 -0.06219031 +1 2.68402580 +1
O -0.43059290 +1 -2.89581497 +1 -1.83638178 +1
O 0.34734152 +1 0.09364620 +1 -2.08120499 +1
O -2.86227345 +1 0.30182193 +1 1.07302279 +1
O -0.64161307 +1 -4.62421561 +1 -3.09647963 +1
O -0.40662194 +1 -4.03302466 +1 4.54054685 +1
O -7.77875749 +1 -1.01827448 +1 -1.04035285 +1
O -3.68206760 +1 1.91127889 +1 -0.49050548 +1
O -1.92930729 +1 -5.50849934 +1 4.13565179 +1
O -6.86222016 +1 -2.22486740 +1 -2.57232808 +1
O -4.65809942 +1 2.69653676 +1 -2.25325001 +1
N 0.54546240 +1 -0.29512875 +1 -0.92350119 +1
N -1.81739270 +1 0.45125702 +1 1.87253829 +1
N -0.95774966 +1 -4.01278379 +1 -2.07207077 +1
Rb -0.01642858 +1 -1.84005713 +1 -5.20126321 +1
Rb -3.03375315 +1 -0.92408453 +1 -1.93681006 +1
Rb -0.11946556 +1 -3.15832125 +1 1.34141468 +1
N -0.90945572 +1 -5.14606574 +1 4.75805369 +1
N -6.89695201 +1 -1.17779202 +1 -1.91247933 +1
N -4.70166059 +1 2.37717070 +1 -1.06840138 +1
O -0.43663092 +1 -5.87899527 +1 5.65203470 +1
O -6.06926731 +1 -0.27009240 +1 -2.09520518 +1
O -5.74167761 +1 2.52359835 +1 -0.39498898 +1
O 1.62487696 +1 -0.81121247 +1 -0.59789485 +1
O -1.95444198 +1 1.55826936 +1 1.15583456 +1
O -1.76151644 +1 -4.48051071 +1 -1.24117652 +1
O -3.62939872 +1 5.24960382 +1 -0.84661824 +1
O -0.95806185 +1 1.23132835 +1 -4.49458623 +1
O -4.79602994 +1 -2.89225867 +1 0.31649037 +1
O -2.47759228 +1 7.05013030 +1 -0.52004675 +1
O -3.04267939 +1 1.52109709 +1 -4.00587543 +1
O -3.20555059 +1 -2.00069982 +1 1.46751446 +1
Rb -6.23443545 +1 -0.03487756 +1 1.54841035 +1
Rb -6.16700641 +1 1.01158771 +1 -5.01479732 +1
Rb -2.75785693 +1 -7.01264633 +1 1.23975583 +1
N -2.76345372 +1 6.05828314 +1 -1.20989765 +1
N -2.11238164 +1 1.59200055 +1 -4.81186593 +1
N -3.94564430 +1 -2.98373261 +1 1.21146880 +1
O -2.13812169 +1 5.85142967 +1 -2.27235363 +1
O -2.29479661 +1 2.11233970 +1 -5.93968850 +1
O -3.84407821 +1 -4.01283171 +1 1.89658583 +1
Rb -0.71410299 +1 3.11202027 +1 -1.71598547 +1
Rb -5.39187408 +1 -4.99504750 +1 -2.18161862 +1
Rb -3.66287095 +1 4.93871823 +1 -4.90971684 +1
O 2.25595332 +1 2.78050842 +1 6.33725105 +1
O 1.24458139 +1 2.94789124 +1 9.60800697 +1
O 2.16202595 +1 -0.30253992 +1 5.00832051 +1
O 2.90987422 +1 3.01548018 +1 4.29675014 +1
O -0.39978784 +1 3.31116612 +1 8.25872079 +1
O 0.68398734 +1 -0.98648714 +1 3.60678586 +1
O 2.00865605 +1 -1.09349915 +1 11.32172826 +1
O -4.86901160 +1 0.30826193 +1 4.35838664 +1
O -1.68316284 +1 5.21658382 +1 5.90344047 +1
O 0.21407298 +1 -2.24353429 +1 10.99002673 +1
O -3.25550641 +1 1.41219263 +1 3.46282938 +1
O -3.20304891 +1 5.81619162 +1 4.48914543 +1
N 3.13786082 +1 2.66160194 +1 5.47179738 +1
N 0.67349069 +1 3.66733999 +1 8.75673996 +1
N 1.08252422 +1 -0.88279773 +1 4.79020532 +1
Rb 2.42104424 +1 1.05092644 +1 1.88971317 +1
Rb -0.68957141 +1 2.36490345 +1 5.23636814 +1
Rb 2.24749415 +1 0.16569336 +1 8.25034702 +1
N 1.31172240 +1 -2.08222659 +1 11.56757436 +1
N -4.17421911 +1 1.33836405 +1 4.33091140 +1
N -2.86916706 +1 5.43782066 +1 5.63114025 +1
O 1.65383051 +1 -2.88525671 +1 12.46633027 +1
O -4.36591870 +1 2.27605279 +1 5.09876102 +1
O -3.74941905 +1 5.31153341 +1 6.50757926 +1
O 4.27494514 +1 2.26129248 +1 5.79329096 +1
O 1.19032981 +1 4.76276388 +1 8.45576816 +1
O 0.38513232 +1 -1.30092694 +1 5.72176399 +1
O -1.27444561 +1 8.43929143 +1 6.01517987 +1
O -0.26171136 +1 2.92473965 +1 1.92252277 +1
O -2.44083686 +1 0.28973659 +1 6.66610967 +1
O -0.10044921 +1 10.25613854 +1 6.17624852 +1
O 0.03144908 +1 4.78589245 +1 2.97408279 +1
O -1.21910617 +1 0.26290682 +1 8.44608135 +1
Rb -3.72566622 +1 2.94716644 +1 8.66282886 +1
Rb -3.85182107 +1 4.30108907 +1 2.03631254 +1
Rb -0.13458198 +1 -3.80731974 +1 8.28834950 +1
N -0.35113512 +1 9.16049774 +1 5.64554369 +1
N -0.08091841 +1 4.16987391 +1 1.91552304 +1
N -1.92658019 +1 -0.32226885 +1 7.62417039 +1
O 0.38846292 +1 8.78750229 +1 4.69542833 +1
O -0.03544205 +1 4.76768047 +1 0.82250250 +1
O -2.18533220 +1 -1.54304317 +1 7.75531117 +1
Rb 1.80969113 +1 6.20914723 +1 5.56883575 +1
Rb -3.13106737 +1 -2.24726153 +1 4.83424439 +1
Rb -0.97955334 +1 8.03161858 +1 2.15701428 +1
Tv 4.68541429 +1 5.95774712 +1 13.88267758 +1
Tv 6.12825559 +1 8.06457773 +1 -4.35390785 +1
Tv 6.66418782 +1 -8.56110266 +1 2.77061006 +1