2253 Litharge (PbO)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     3.98   5.02   3.98  90.00  90.00  90.00     79.37  9.340           -6.1 calc'd using PM7
                                       PM7:     3.84   5.44   3.84  89.52  89.94  89.60     80.20  9.243          -69.2 calc'd using PM7 (ref:   -52.3)
                                       PM6:     3.83   4.74   3.83  89.88  90.03  89.91     69.39 10.682          -85.9 calc'd using PM6
                                  X-Ray                                             PM7                                            PM6
  X-Ray data set:
 1SCF GRADIENTS MERS=(2,2,2)
 PbO
 h=-52.3 hr=CRC05
 Pb     0.00000000 +1   0.00000000 +1   0.00000000 +1
  O     0.00000000 +1  -1.98800000 +1  -1.19800000 +1
  O     1.98800000 +1   0.00000000 +1  -1.19800000 +1
 Pb     1.98800000 +1  -1.98800000 +1  -2.39600000 +1
 Pb     0.00000000 +1   3.97400000 +1   0.00000000 +1
 Pb    -3.97500000 +1   0.00000000 +1   0.00000000 +1
 Pb    -1.98800000 +1  -1.98800000 +1  -2.39600000 +1
 Pb     1.98800000 +1   1.98700000 +1  -2.39600000 +1
  O     0.00000000 +1   1.98700000 +1  -1.19800000 +1
  O    -3.97500000 +1  -1.98800000 +1  -1.19800000 +1
  O    -1.98800000 +1   3.97400000 +1  -1.19800000 +1
  O    -1.98700000 +1   0.00000000 +1  -1.19800000 +1
  O     1.98700000 +1   3.97400000 +1  -1.19800000 +1
 Pb    -3.97500000 +1   3.97500000 +1   0.00000000 +1
 Pb    -1.98700000 +1   1.98700000 +1  -2.39600000 +1
  O    -3.97500000 +1   1.98700000 +1  -1.19800000 +1
 Pb     0.00000000 +1   0.00000000 +1  -5.02300000 +1
  O     0.00000000 +1  -1.98800000 +1  -6.22100000 +1
  O     1.98800000 +1   0.00000000 +1  -6.22100000 +1
 Pb     1.98800000 +1  -1.98800000 +1  -7.41900000 +1
 Pb     0.00000000 +1   3.97400000 +1  -5.02300000 +1
 Pb    -3.97500000 +1   0.00000000 +1  -5.02300000 +1
 Pb    -1.98800000 +1  -1.98800000 +1  -7.41900000 +1
 Pb     1.98800000 +1   1.98700000 +1  -7.41900000 +1
  O     0.00000000 +1   1.98700000 +1  -6.22100000 +1
  O    -3.97500000 +1  -1.98800000 +1  -6.22100000 +1
  O    -1.98800000 +1   3.97400000 +1  -6.22100000 +1
  O    -1.98700000 +1   0.00000000 +1  -6.22100000 +1
  O     1.98700000 +1   3.97400000 +1  -6.22100000 +1
 Pb    -3.97500000 +1   3.97500000 +1  -5.02300000 +1
 Pb    -1.98700000 +1   1.98700000 +1  -7.41900000 +1
  O    -3.97500000 +1   1.98700000 +1  -6.22100000 +1
 Tv     0.00000000 +1  -7.95000000 +1   0.00000000 +1 
 Tv     0.00000000 +1   0.00000000 +1 -10.04600000 +1 
 Tv     7.95000000 +1   0.00000000 +1   0.00000000 +1 
 

  Optimized PM7 data set:
 MERS=(2,2,2) GNORM=4
 PbO (Litharge)
 h=-52.3 hr=CRC05
 Pb    -0.02016158 +1   0.00063957 +1  -0.18675109 +1
  O    -0.02090121 +1  -1.90810344 +1  -1.25932028 +1
  O     1.89932535 +1   0.02655058 +1  -1.26168717 +1
 Pb     1.89694615 +1  -1.89763814 +1  -2.33273300 +1
 Pb    -0.01005772 +1   3.88142082 +1  -0.12313527 +1
 Pb    -3.86136944 +1   0.01856211 +1  -0.12135967 +1
 Pb    -1.96443662 +1  -1.89489181 +1  -2.27298192 +1
 Pb     1.90179135 +1   1.97322842 +1  -2.26892609 +1
  O    -0.01637263 +1   1.95858042 +1  -1.19320115 +1
  O    -3.87132562 +1  -1.89842439 +1  -1.18581601 +1
  O    -1.96018183 +1   3.88356264 +1  -1.13545001 +1
  O    -1.95230727 +1   0.01902487 +1  -1.20231648 +1
  O     1.89713162 +1   3.87561488 +1  -1.19731512 +1
 Pb    -3.86859575 +1   3.87675102 +1  -0.05684068 +1
 Pb    -1.97951854 +1   1.96851312 +1  -2.20823619 +1
  O    -3.87278486 +1   1.96373145 +1  -1.13063134 +1
 Pb    -0.02023321 +1   0.00433432 +1  -5.21268862 +1
  O    -0.01650888 +1  -1.90421909 +1  -6.28851005 +1
  O     1.90063885 +1   0.02664206 +1  -6.28751084 +1
 Pb     1.89876459 +1  -1.89532428 +1  -7.35768174 +1
 Pb    -0.00740784 +1   3.88234831 +1  -5.15020485 +1
 Pb    -3.85853249 +1   0.01941005 +1  -5.14623056 +1
 Pb    -1.96558404 +1  -1.89312882 +1  -7.29943795 +1
 Pb     1.89000858 +1   1.97645020 +1  -7.29487660 +1
  O    -0.01490278 +1   1.96002040 +1  -6.22449561 +1
  O    -3.87001103 +1  -1.89728488 +1  -6.20447248 +1
  O    -1.96245058 +1   3.88318098 +1  -6.16395829 +1
  O    -1.95323888 +1   0.02392194 +1  -6.23059505 +1
  O     1.90043144 +1   3.87828428 +1  -6.22426974 +1
 Pb    -3.86362560 +1   3.87775007 +1  -5.08299588 +1
 Pb    -1.97672672 +1   1.97120550 +1  -7.23313476 +1
  O    -3.86894423 +1   1.96543769 +1  -6.15522235 +1
 Tv     0.00451085 +1  -7.68017113 +1  -0.05703882 +1 
 Tv    -0.00479653 +1   0.00546602 +1 -10.88724935 +1 
 Tv     7.67266729 +1  -0.00278552 +1  -0.06800209 +1 
 

  Optimized PM6 data set:
 GNORM=5 MERS=(2,2,2) PM6
 PbO
 h=-52.3 hr=CRC05
 Pb    -0.06701636 +1   0.08606870 +1   0.09371080 +1
  O    -0.07089198 +1  -1.83229800 +1  -1.28345320 +1
  O     1.83659826 +1   0.06595240 +1  -1.29377570 +1
 Pb     1.84317329 +1  -1.85494250 +1  -2.66105440 +1
 Pb    -0.10926265 +1   3.93120100 +1   0.00302470 +1
 Pb    -3.94557187 +1   0.06968580 +1   0.02865670 +1
 Pb    -1.95065971 +1  -1.82195610 +1  -2.69769520 +1
 Pb     1.84748439 +1   1.95956930 +1  -2.69559630 +1
  O    -0.06927908 +1   1.97996560 +1  -1.31377400 +1
  O    -3.89844457 +1  -1.83778710 +1  -1.36344300 +1
  O    -1.98038496 +1   3.89493710 +1  -1.43634880 +1
  O    -1.98505203 +1   0.06553480 +1  -1.28321910 +1
  O     1.83697589 +1   3.89990380 +1  -1.35178610 +1
 Pb    -3.90003241 +1   3.93895550 +1  -0.05688670 +1
 Pb    -1.95458051 +1   1.91990450 +1  -2.73442760 +1
  O    -3.89826158 +1   1.97564730 +1  -1.38903320 +1
 Pb    -0.00797204 +1   0.04136920 +1  -4.69542820 +1
  O    -0.00887758 +1  -1.91683530 +1  -6.00582670 +1
  O     1.90957767 +1   0.00688420 +1  -6.06629960 +1
 Pb     1.92268249 +1  -1.97412590 +1  -7.36973490 +1
 Pb    -0.05099041 +1   3.82562290 +1  -4.71408260 +1
 Pb    -3.86197380 +1   0.02805680 +1  -4.73433550 +1
 Pb    -1.89143369 +1  -1.94359240 +1  -7.42446440 +1
 Pb     1.94785895 +1   1.93801870 +1  -7.44283740 +1
  O    -0.00257533 +1   1.92188220 +1  -6.11746870 +1
  O    -3.82647294 +1  -1.91863860 +1  -6.06740600 +1
  O    -1.91614665 +1   3.82011170 +1  -6.14336960 +1
  O    -1.91945103 +1   0.00040630 +1  -6.09514910 +1
  O     1.91065182 +1   3.82749880 +1  -6.02169030 +1
 Pb    -3.81713302 +1   3.83722040 +1  -4.74874630 +1
 Pb    -1.91093162 +1   1.89307000 +1  -7.50653660 +1
  O    -3.82507878 +1   1.92192260 +1  -6.12575670 +1
 Tv    -0.00193180 +1  -7.65253540 +1   0.10536910 +1 
 Tv     0.14058432 +1  -0.14587450 +1  -9.48006330 +1 
 Tv     7.64914096 +1   0.00317810 +1   0.09675840 +1