Time stamp: Sun Jul 12 08:52:02 2020 B4Cl4 (ICSD 27872)

650 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          -81.3 calc'd using PM7
                                       PM7:     4.80   7.76   7.71  89.98  89.58  89.66    287.63  2.137          -90.9 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     5.59   8.66   8.65  92.18  90.64  90.26    418.91  1.467          -69.8 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 28 2020 @ 14:14:08 Mar 06 2020 @ 14:20:19 ARC file May 22 2020 @ 21:58:03
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 MERS=(2,1,1) GNORM=4 Z=2
 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) GNORM=4 PM6-D3H4 THREADS=1
 B4Cl4 (ICSD 27872) (PM6-D3H4)

  B    -0.03922132 +1    0.0190988 +1   -0.0279046 +1
  B     4.93354125 +1   -0.0088348 +1    0.0504886 +1
  B     5.74178098 +1   -1.4782016 +1    0.0360708 +1
  B    -0.84759140 +1    1.4880535 +1   -0.0285541 +1
  B    -1.48848030 +1    0.1736220 +1   -0.8489695 +1
  B     5.00674272 +1   -0.9392753 +1    1.4380490 +1
  B     6.38448092 +1   -0.1716590 +1    0.8651403 +1
  B    -0.11229818 +1    0.9372070 +1   -1.4266324 +1
 Cl     0.88877111 +1   -1.0330958 +1    0.9254286 +1
 Cl     3.99575098 +1    1.0791933 +1   -0.8501589 +1
 Cl     6.14132966 +1   -2.8605190 +1   -0.8612904 +1
 Cl    -1.22599496 +1    2.8599234 +1    0.8924585 +1
 Cl    -2.93011500 +1   -0.6171997 +1   -1.2591723 +1
 Cl     4.19870862 +1   -1.4238591 +1    2.8483998 +1
 Cl     7.82093610 +1    0.6144315 +1    1.3023891 +1
 Cl     0.71631168 +1    1.4302017 +1   -2.8224802 +1
  B    -1.66677307 +1   -0.8822798 +1   -5.1724772 +1
  B     3.30599329 +1   -0.9134976 +1   -5.0992784 +1
  B     4.11798161 +1   -2.3802408 +1   -5.0997086 +1
  B    -2.47545387 +1    0.5867039 +1   -5.1576468 +1
  B    -3.11796909 +1   -0.7202272 +1   -5.9864202 +1
  B     3.37740771 +1   -1.8334230 +1   -3.7019958 +1
  B     4.75287363 +1   -1.0664323 +1   -4.2747618 +1
  B    -1.74055771 +1    0.0476969 +1   -6.5598852 +1
 Cl    -0.73199899 +1   -1.9742408 +1   -4.2725908 +1
 Cl     2.37707314 +1    0.1383996 +1   -6.0510527 +1
 Cl     4.49586541 +1   -3.7545598 +1   -6.0198703 +1
 Cl    -2.87693065 +1    1.9676325 +1   -4.2603371 +1
 Cl    -4.55504494 +1   -1.5059045 +1   -6.4231435 +1
 Cl     2.54713522 +1   -2.3347234 +1   -2.3122857 +1
 Cl     6.19270931 +1   -0.2740660 +1   -3.8604369 +1
 Cl    -0.93358566 +1    0.5320283 +1   -7.9710700 +1
 Tv    -3.30021956 +1   -1.8709290 +1  -10.5210319 +1 
 Tv    -4.01384070 +1    7.6755556 +1   -0.0643715 +1 
 Tv    -7.03867966 +1   -4.0263770 +1    3.0263169 +1