Time stamp: Thu Mar 11 08:55:57 2021 B4Cl4 (ICSD 27872)

652 B4Cl4 (ICSD 27872)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     5.45   8.09   8.09  90.00  90.00  90.00    356.69  1.723          -86.1 calc'd using PM7
                                       PM7:     4.80   7.76   7.71  89.98  89.58  89.66    287.63  2.137          -98.5 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     5.59   8.66   8.67  92.18  90.62  90.23    419.82  1.464          -69.8 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 25 2021 @ 12:52:27 Feb 23 2021 @ 04:45:25 ARC file Feb 24 2021 @ 02:57:34 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 MERS=(2,1,1) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 B4Cl4 (ICSD 27872)

  B    -0.06532280 +1   -0.1416163 +1   -0.2288122 +1
  B     4.74894364 +1    0.0292765 +1   -0.3593670 +1
  B     5.41594324 +1   -1.4935382 +1   -0.2979954 +1
  B    -0.73966403 +1    1.3768063 +1   -0.3057861 +1
  B    -1.45234501 +1    0.1122976 +1   -1.1010690 +1
  B     4.68511577 +1   -0.8494673 +1    1.0418550 +1
  B     6.13434046 +1   -0.2399447 +1    0.5109657 +1
  B    -0.00638385 +1    0.7239239 +1   -1.6396402 +1
 Cl     0.75527562 +1   -1.2219674 +1    0.7589368 +1
 Cl     3.92046917 +1    1.1190819 +1   -1.3283392 +1
 Cl     5.68517066 +1   -2.8942810 +1   -1.1827514 +1
 Cl    -1.02911843 +1    2.7794122 +1    0.5683436 +1
 Cl    -2.91225226 +1   -0.5623462 +1   -1.5810829 +1
 Cl     3.76052156 +1   -1.1845767 +1    2.4017709 +1
 Cl     7.59068537 +1    0.4316635 +1    1.0073034 +1
 Cl     0.90683116 +1    1.0555706 +1   -3.0083461 +1
  B    -1.48558071 +1   -0.9187193 +1   -4.7605035 +1
  B     3.32670526 +1   -0.7496324 +1   -4.8895888 +1
  B     4.00139477 +1   -2.2677286 +1   -4.8138740 +1
  B    -2.15238231 +1    0.6037514 +1   -4.8226290 +1
  B    -2.87089610 +1   -0.6504904 +1   -5.6298585 +1
  B     3.26916898 +1   -1.6146740 +1   -3.4790331 +1
  B     4.71516783 +1   -1.0040657 +1   -4.0189397 +1
  B    -1.42212217 +1   -0.0411490 +1   -6.1634143 +1
 Cl    -0.65534481 +1   -2.0084365 +1   -3.7922159 +1
 Cl     2.50619094 +1    0.3294208 +1   -5.8781922 +1
 Cl     4.29058205 +1   -3.6695323 +1   -5.6892437 +1
 Cl    -2.42022868 +1    2.0056595 +1   -3.9390678 +1
 Cl    -4.32740774 +1   -1.3228460 +1   -6.1254926 +1
 Cl     2.35548344 +1   -1.9429027 +1   -2.1096691 +1
 Cl     6.17689800 +1   -0.3309081 +1   -3.5420812 +1
 Cl    -0.49976877 +1    0.2922793 +1   -7.5249110 +1
 Tv    -2.75602580 +1   -1.5452816 +1   -9.0716115 +1 
 Tv    -3.92775846 +1    6.6968689 +1    0.0035990 +1 
 Tv    -6.30051553 +1   -3.6932456 +1    2.4829225 +1 
 

  Optimized PM6_D3H4 data set:
 Z=2 MERS=(2,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 B4Cl4 (ICSD 27872) (PM6-D3H4)

  B    -0.04000203 +1    0.0196597 +1   -0.0269932 +1
  B     4.93456834 +1   -0.0092908 +1    0.0502724 +1
  B     5.74238870 +1   -1.4783274 +1    0.0366957 +1
  B    -0.84813753 +1    1.4882722 +1   -0.0279710 +1
  B    -1.48882667 +1    0.1742716 +1   -0.8484633 +1
  B     5.00830726 +1   -0.9392217 +1    1.4395958 +1
  B     6.38576058 +1   -0.1719813 +1    0.8657627 +1
  B    -0.11322186 +1    0.9370112 +1   -1.4258381 +1
 Cl     0.88808571 +1   -1.0325017 +1    0.9252260 +1
 Cl     3.99591878 +1    1.0791416 +1   -0.8501081 +1
 Cl     6.14157130 +1   -2.8604511 +1   -0.8613470 +1
 Cl    -1.22667866 +1    2.8603488 +1    0.8924413 +1
 Cl    -2.93057683 +1   -0.6172970 +1   -1.2592990 +1
 Cl     4.19885092 +1   -1.4240361 +1    2.8487284 +1
 Cl     7.82181633 +1    0.6147018 +1    1.3027559 +1
 Cl     0.71560846 +1    1.4300564 +1   -2.8215402 +1
  B    -1.66783456 +1   -0.8821521 +1   -5.1721876 +1
  B     3.30710106 +1   -0.9138875 +1   -5.1002981 +1
  B     4.11821510 +1   -2.3810933 +1   -5.1002805 +1
  B    -2.47603195 +1    0.5865606 +1   -5.1584318 +1
  B    -3.11927094 +1   -0.7199856 +1   -5.9871517 +1
  B     3.37856535 +1   -1.8337478 +1   -3.7031518 +1
  B     4.75373101 +1   -1.0670877 +1   -4.2756425 +1
  B    -1.74215224 +1    0.0476827 +1   -6.5614271 +1
 Cl    -0.73226116 +1   -1.9740610 +1   -4.2727213 +1
 Cl     2.37753449 +1    0.1379723 +1   -6.0513347 +1
 Cl     4.49645188 +1   -3.7541075 +1   -6.0195128 +1
 Cl    -2.87728370 +1    1.9678783 +1   -4.2600873 +1
 Cl    -4.55578991 +1   -1.5060557 +1   -6.4235342 +1
 Cl     2.54729319 +1   -2.3346577 +1   -2.3120588 +1
 Cl     6.19349526 +1   -0.2738664 +1   -3.8602382 +1
 Cl    -0.93379292 +1    0.5321550 +1   -7.9714033 +1
 Tv    -3.29994969 +1   -1.8708047 +1  -10.5209955 +1 
 Tv    -4.01314306 +1    7.6774322 +1   -0.0694259 +1 
 Tv    -7.05475507 +1   -4.0331972 +1    3.0300681 +1