Time stamp: Thu Mar 11 08:55:57 2021 Tetramethylammonium catena(tri-iodo-lead(ii)) (CERBUW)

2358 Tetramethylammonium catena(tri-iodo-lead(ii)) (CERBUW)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     7.92   9.78   9.78  59.98  90.00  90.00    655.89  3.352          -57.5 calc'd using PM7
                                       PM7:     8.10   9.70   9.82  61.64  88.97  87.90    679.05  3.238          -81.2 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     7.14   9.69   9.56  75.19  96.36  88.32    633.80  3.469          -86.9 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 04:06:36 Feb 25 2021 @ 01:57:23 ARC file Feb 27 2021 @ 11:56:02 
 For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/


  Optimized PM7 data set:
 MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
      Tetramethylammonium catena(tri-iodo-lead(ii)) (CERBUW)

 Pb     0.18625628 +1   -0.2497570 +1   -0.1140088 +1
  N    -5.93021295 +1   -3.1867745 +1   -9.2951338 +1
  N    -1.61024882 +1    0.8056630 +1   -5.7237859 +1
  I    -2.27585364 +1   -0.4220915 +1    2.3678906 +1
  I     2.15230336 +1   -0.1796572 +1   -2.2319331 +1
  I    -1.66283730 +1   -1.8527808 +1   -1.6310997 +1
  I     2.03160995 +1    2.3148421 +1    1.4630330 +1
  I     1.44737352 +1   -2.4860883 +1    1.2314100 +1
  I    -0.89191532 +1    2.7679352 +1   -1.4807396 +1
 Pb    -2.02760404 +1   -3.2010464 +1    1.6277134 +1
  C    -4.57174829 +1   -3.2413547 +1   -9.9320099 +1
  C    -6.54263308 +1   -4.5567220 +1   -9.2866603 +1
  C    -5.80274610 +1   -2.6976730 +1   -7.8822955 +1
  C    -0.30474217 +1    0.7444809 +1   -4.9876355 +1
  C    -2.14797729 +1   -0.5836580 +1   -5.9141441 +1
  C    -2.58818897 +1    1.6156054 +1   -4.9235360 +1
  C    -6.81045150 +1   -2.2526189 +1  -10.0728082 +1
  C    -1.39912812 +1    1.4474839 +1   -7.0633330 +1
  H    -4.15242795 +1   -2.2262871 +1  -10.0549678 +1
  H    -3.86655645 +1   -3.8285394 +1   -9.3171805 +1
  H    -4.61568596 +1   -3.7114017 +1  -10.9298803 +1
  H    -5.86555671 +1   -5.2912330 +1   -8.8180149 +1
  H    -7.49335534 +1   -4.5648689 +1   -8.7220419 +1
  H    -6.75770331 +1   -4.9045834 +1  -10.3120083 +1
  H    -5.26422142 +1   -3.4268778 +1   -7.2524651 +1
  H    -6.79778499 +1   -2.5347397 +1   -7.4293781 +1
  H    -5.24518341 +1   -1.7466675 +1   -7.8391792 +1
  H     0.09832190 +1    1.7561407 +1   -4.7961318 +1
  H    -0.43119391 +1    0.2405108 +1   -4.0135700 +1
  H     0.45649022 +1    0.1891838 +1   -5.5617114 +1
  H    -1.45632137 +1   -1.2013786 +1   -6.5157612 +1
  H    -2.29987924 +1   -1.0913514 +1   -4.9440045 +1
  H    -3.12040162 +1   -0.5660117 +1   -6.4358585 +1
  H    -2.23278124 +1    2.6542084 +1   -4.7940091 +1
  H    -2.73597174 +1    1.1816944 +1   -3.9186864 +1
  H    -3.57111123 +1    1.6475155 +1   -5.4220884 +1
  H    -6.44014851 +1   -1.2135884 +1  -10.0155524 +1
  H    -6.84737825 +1   -2.5424592 +1  -11.1373759 +1
  H    -7.84499444 +1   -2.2631414 +1   -9.6847737 +1
  H    -0.88530064 +1    2.4207723 +1   -6.9640943 +1
  H    -0.78358607 +1    0.8010882 +1   -7.7127572 +1
  H    -2.35622992 +1    1.6264562 +1   -7.5822970 +1
 Tv     3.97386746 +1    6.4340567 +1   -2.9069590 +1 
 Tv     7.58678742 +1   -1.6033474 +1    5.8297378 +1 
 Tv     0.03605420 +1    4.2099492 +1    8.8766127 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) RELSCF=1 CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Tetramethylammonium catena(tri-iodo-lead(ii)) (CERBUW) (PM6-D3H4)

 Pb    -2.23111105 +1   -1.4819247 +1   -0.6218907 +1
  N    -5.41336072 +1   -3.2231419 +1   -9.2745609 +1
  N    -1.36761145 +1    0.5973926 +1   -5.8205523 +1
  I    -4.75334741 +1   -0.2290715 +1    1.4883462 +1
  I     0.64599823 +1   -0.3398290 +1   -2.0181200 +1
  I    -4.22879989 +1   -0.0929688 +1   -2.8996623 +1
  I    -1.61503122 +1    3.5838305 +1    2.7287583 +1
  I    -0.64531362 +1   -2.0686114 +1    2.4272176 +1
  I    -3.16264539 +1    3.3888495 +1   -1.5305064 +1
 Pb    -7.42380776 +1   -2.0406270 +1    2.4882095 +1
  C    -3.94115099 +1   -3.0217164 +1   -9.5593467 +1
  C    -5.82911981 +1   -4.6050621 +1   -9.7346263 +1
  C    -5.66547933 +1   -3.1038826 +1   -7.7841382 +1
  C     0.09874895 +1    0.4895840 +1   -6.1780108 +1
  C    -1.86906264 +1   -0.7629445 +1   -5.4011768 +1
  C    -1.54686062 +1    1.5914660 +1   -4.6964608 +1
  C    -6.22379010 +1   -2.1715232 +1   -9.9969715 +1
  C    -2.15226679 +1    1.0674099 +1   -7.0275461 +1
  H    -3.61034411 +1   -2.0099824 +1   -9.2148268 +1
  H    -3.32117025 +1   -3.8127655 +1   -9.0411979 +1
  H    -3.74542391 +1   -3.1118474 +1  -10.6663679 +1
  H    -5.30068119 +1   -5.3857964 +1   -9.1275323 +1
  H    -6.93937544 +1   -4.7377779 +1   -9.6210464 +1
  H    -5.55869922 +1   -4.7509158 +1  -10.8240291 +1
  H    -5.35451065 +1   -2.0911896 +1   -7.4102255 +1
  H    -5.08773766 +1   -3.9003338 +1   -7.2351288 +1
  H    -6.75865021 +1   -3.2459405 +1   -7.5797597 +1
  H     0.47075851 +1    1.4735407 +1   -6.5829888 +1
  H     0.69954017 +1    0.2437259 +1   -5.2585425 +1
  H     0.26560194 +1   -0.3271735 +1   -6.9254937 +1
  H    -1.64388464 +1   -1.5290517 +1   -6.1922308 +1
  H    -1.36280041 +1   -1.0830895 +1   -4.4469691 +1
  H    -2.97843319 +1   -0.7269047 +1   -5.2161824 +1
  H    -1.12832526 +1    2.5858341 +1   -4.9966644 +1
  H    -0.99184343 +1    1.2525921 +1   -3.7735738 +1
  H    -2.63388958 +1    1.6870221 +1   -4.4224976 +1
  H    -6.17010131 +1   -2.3330712 +1  -11.1152275 +1
  H    -7.30980265 +1   -2.2407811 +1   -9.7065694 +1
  H    -5.81510834 +1   -1.1474201 +1   -9.7832816 +1
  H    -2.07555185 +1    0.3162000 +1   -7.8461315 +1
  H    -3.24538892 +1    1.1933326 +1   -6.7588737 +1
  H    -1.76632677 +1    2.0652126 +1   -7.3814341 +1
 Tv     5.76697162 +1    3.6022842 +1   -2.1742323 +1 
 Tv     4.98687969 +1   -2.6750780 +1    7.8614882 +1 
 Tv    -2.62500626 +1    6.1977363 +1    6.7844131 +1