SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 11:29:58 2021
No. of days remaining = 364
Empirical Formula: Cr24 I72 = 96 atoms
MERS=(1,2,2) UHF MS=36 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chromium(iii) triiodide (CrI3)
h=-49.0 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -775.93912 KCAL/MOL = -3246.52926 KJ/MOL
H.o.F. per unit cell = -32.33080 KCAL, for 24 unit cells, unit cell = Cr1 I3
TOTAL ENERGY = -22635.91228 EV
ELECTRONIC ENERGY = -74046091.42182 EV
CORE-CORE REPULSION = 74023455.50954 EV
VOLUME OF UNIT CELL = 850.636 CUBIC ANGSTROMS
DENSITY = 5.068 GRAMS/CC
A = 19.893 ANGSTROMS
B = 7.030 ANGSTROMS
C = 7.023 ANGSTROMS
ALPHA = 119.995 DEGREES
BETA = 89.902 DEGREES
GAMMA = 90.090 DEGREES
VOLUME OF CLUSTER = 3402.54432 ANGSTROMS**3 = 2049.059 CM**3/MOLE
GRADIENT NORM = 5.87680 = 0.59980 PER ATOM
(SZ) = 36.000000
(S**2) = 1332.458177
NO. OF ALPHA ELECTRONS = 360
NO. OF BETA ELECTRONS = 288
IONIZATION POTENTIAL = 8.800567 EV
ALPHA SOMO LUMO (EV) = -8.801 0.103
BETA SOMO LUMO (EV) = -9.206 -1.332
MOLECULAR WEIGHT = 10385.0280
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.02 GPa
Tv( 98) Pressure: -0.00 GPa
Tv( 99) Pressure: -0.01 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 55 MINUTES AND 25.598 SECONDS
COMPUTATION TIME = 55 MINUTES AND 4.433 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) UHF MS=36 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chromium(iii) triiodide (CrI3)
h=-49.0 hr=crc
Cr -0.01770640 +1 -0.01207782 +1 0.05684602 +1
I -5.43908330 +1 2.40832531 +1 2.75394617 +1
I 0.97934362 +1 -0.58720774 +1 2.56979641 +1
I -8.46892126 +1 0.95172297 +1 0.63325479 +1
I -1.50642656 +1 2.11486269 +1 1.02897117 +1
I 4.36792774 +1 0.89126404 +1 4.78794374 +1
I 3.82669613 +1 -3.26351038 +1 4.21446210 +1
I -8.94781339 +1 -2.93053611 +1 -0.04919181 +1
I -2.04994018 +1 -1.80441733 +1 0.64689401 +1
I -5.92400001 +1 -1.46584488 +1 2.06450167 +1
I 0.42426750 +1 -4.50197017 +1 2.19116692 +1
I -11.82483086 +1 -0.34096995 +1 -1.61039997 +1
I 4.91131097 +1 -0.79801402 +1 0.94545924 +1
I -7.91624650 +1 5.10686322 +1 1.20550002 +1
I -2.58509302 +1 -0.34769582 +1 4.29597443 +1
I -4.90938977 +1 0.72089440 +1 -1.10005672 +1
I 1.52053393 +1 3.57066614 +1 3.14172920 +1
I -12.36434224 +1 1.35121094 +1 2.23382250 +1
Cr -13.85435717 +1 -2.14202479 +1 -1.00832907 +1
Cr -6.93783754 +1 -1.06483690 +1 -0.49660453 +1
Cr -1.06118743 +1 -2.37344723 +1 3.18229170 +1
Cr -12.81107383 +1 5.82551203 +1 0.09325838 +1
Cr -7.44935700 +1 0.56062429 +1 3.17991682 +1
I -11.27385343 +1 3.82195336 +1 -1.03440013 +1
Cr 1.56574423 +1 6.34261199 +1 -2.51860327 +1
I -3.86820846 +1 8.75728675 +1 0.16090132 +1
I 2.55245397 +1 5.76151271 +1 -0.00707428 +1
I -6.90017841 +1 7.29795637 +1 -1.95394822 +1
I 0.07889622 +1 8.46413046 +1 -1.54368938 +1
I 5.94231572 +1 7.24560853 +1 2.20143236 +1
I 5.39017232 +1 3.08127343 +1 1.63421864 +1
I -7.37772598 +1 3.41817643 +1 -2.64799557 +1
I -0.47294560 +1 4.54943319 +1 -1.93873857 +1
I -4.35692575 +1 4.87873974 +1 -0.52631713 +1
I 1.99114149 +1 1.84378837 +1 -0.39866525 +1
I -10.25418328 +1 6.00673616 +1 -4.18771277 +1
I 6.49989948 +1 5.54877805 +1 -1.63386375 +1
I -6.33800989 +1 11.45629498 +1 -1.37961084 +1
I -1.02099768 +1 5.99277616 +1 1.71380215 +1
I -3.32833186 +1 7.06686890 +1 -3.67397017 +1
I 3.10708740 +1 9.92127579 +1 0.56672543 +1
I -10.79965419 +1 7.70173447 +1 -0.35006561 +1
Cr -12.29099972 +1 4.21280555 +1 -3.58874060 +1
Cr -5.36590018 +1 5.27988388 +1 -3.08669819 +1
Cr 0.50517125 +1 3.97343551 +1 0.59597742 +1
Cr -11.22885169 +1 12.17136261 +1 -2.48926935 +1
Cr -5.88170024 +1 6.90743446 +1 0.58946415 +1
I -9.68950648 +1 10.16462322 +1 -3.61101117 +1
Cr -0.02508276 +1 -5.61571127 +1 -4.18268482 +1
I -5.44930089 +1 -3.19967978 +1 -1.47563992 +1
I 0.97205657 +1 -6.19416748 +1 -1.66783521 +1
I -8.48035346 +1 -4.65862034 +1 -3.59919657 +1
I -1.51492513 +1 -3.49399649 +1 -3.21324880 +1
I 4.36083768 +1 -4.71593413 +1 0.55726728 +1
I 3.81772551 +1 -8.87348040 +1 -0.01756286 +1
I -8.95609095 +1 -8.53815805 +1 -4.28009479 +1
I -2.05748396 +1 -7.41127937 +1 -3.59051467 +1
I -5.93342121 +1 -7.07470374 +1 -2.16930955 +1
I 0.41574109 +1 -10.10872925 +1 -2.05086954 +1
I -11.83343906 +1 -5.94871100 +1 -5.84104741 +1
I 4.90228223 +1 -6.40528572 +1 -3.28418336 +1
I -7.92374436 +1 -0.50188005 +1 -3.02483112 +1
I -2.58991019 +1 -5.95625355 +1 0.06612601 +1
I -4.91882744 +1 -4.88432267 +1 -5.32766814 +1
I 1.50682589 +1 -2.03783536 +1 -1.09145907 +1
I -12.37314285 +1 -4.25563057 +1 -1.99694549 +1
Cr -13.86334395 +1 -7.75151302 +1 -5.24000841 +1
Cr -6.94677601 +1 -6.67302590 +1 -4.72851114 +1
Cr -1.06906278 +1 -7.97649437 +1 -1.05589841 +1
Cr -12.81906447 +1 0.21765255 +1 -4.13939352 +1
Cr -7.46012647 +1 -5.04838980 +1 -1.05227317 +1
I -11.28236745 +1 -1.78728403 +1 -5.26725401 +1
Cr 1.55848391 +1 0.73788839 +1 -6.75816164 +1
I -3.87760358 +1 3.14931329 +1 -4.07136073 +1
I 2.54432000 +1 0.15340851 +1 -4.24426831 +1
I -6.91139363 +1 1.68868862 +1 -6.18726173 +1
I 0.07115346 +1 2.85574999 +1 -5.78452276 +1
I 5.93490369 +1 1.63860234 +1 -2.02855733 +1
I 5.38064546 +1 -2.52840048 +1 -2.59769055 +1
I -7.38711004 +1 -2.18969369 +1 -6.87710477 +1
I -0.48019343 +1 -1.05952658 +1 -6.17779081 +1
I -4.36598161 +1 -0.72997874 +1 -4.75963701 +1
I 1.98382997 +1 -3.76304104 +1 -4.64287688 +1
I -10.26302104 +1 0.39980320 +1 -8.41814536 +1
I 6.49077027 +1 -0.05878565 +1 -5.86275166 +1
I -6.34595465 +1 5.84812980 +1 -5.61018665 +1
I -1.02546162 +1 0.38151850 +1 -2.51614352 +1
I -3.33723223 +1 1.46022049 +1 -7.90299641 +1
I 3.09433551 +1 4.31550681 +1 -3.66602999 +1
I -10.80836777 +1 2.09433246 +1 -4.58070956 +1
Cr -12.30018923 +1 -1.39640340 +1 -7.82072065 +1
Cr -5.37501417 +1 -0.32798236 +1 -7.31977596 +1
Cr 0.49792825 +1 -1.63204602 +1 -3.64366106 +1
Cr -11.23676128 +1 6.56330594 +1 -6.72197393 +1
Cr -5.89024573 +1 1.29840374 +1 -3.64544023 +1
I -9.69752654 +1 4.55550936 +1 -7.84333731 +1
Tv 19.20971868 +1 -3.15689197 +1 4.09366402 +1
Tv 3.16213163 +1 12.69199550 +1 -5.15842061 +1
Tv -0.01524732 +1 -11.21304180 +1 -8.45896117 +1