1074 Orpiment (As2S3)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     9.58   4.26  12.19  70.25  90.00  90.00    467.71  3.494           43.7 calc'd using PM7
                                       PM7:     8.03   4.87  12.42  65.57 104.20 101.05    426.60  3.831          -45.7 calc'd using PM7
                                       PM6:     7.29   4.42  12.41  69.01  89.54  87.31    373.16  4.379          -77.5 calc'd using PM6
                                  X-Ray                                             PM7                                            PM6
  X-Ray data set:
 MERS=(1,2,1) GNORM=4 1SCF
 Orpiment
 h=-40.4 hr=crc
 As     0.00000000 +1   0.00000000 +1   0.00000000 +1
 As     2.85200000 +1  -4.91200000 +1   0.98400000 +1
 As     3.18800000 +1  -0.12400000 +1   0.03200000 +1
 As    -2.88400000 +1  -6.02800000 +1  -1.21200000 +1
 As    -2.54800000 +1  -1.24000000 +1  -2.16800000 +1
 As     6.04000000 +1  -4.78800000 +1   1.01600000 +1
 As     0.30400000 +1  -6.15200000 +1  -1.18000000 +1
 As    -5.73600000 +1  -1.36400000 +1  -2.19600000 +1
  S     1.28400000 +1  -4.23600000 +1  -0.54400000 +1
  S     7.02000000 +1  -6.70000000 +1   1.65200000 +1
  S     4.76000000 +1   0.55200000 +1   1.55600000 +1
  S    -0.97600000 +1  -1.91600000 +1  -0.64000000 +1
  S     7.64400000 +1  -4.06000000 +1  -0.46000000 +1
  S     1.90400000 +1  -6.88000000 +1   1.60000000 +1
  S    -1.60000000 +1   0.72800000 +1   1.47200000 +1
  S     4.14000000 +1  -2.09200000 +1  -0.58400000 +1
  S     4.48800000 +1  -5.88400000 +1  -0.28800000 +1
  S     1.55600000 +1  -1.10000000 +1   1.30400000 +1
  S    -1.25200000 +1  -5.05200000 +1  -2.48400000 +1
  S    -4.18000000 +1  -0.26400000 +1  -0.89200000 +1
 As     0.00000000 +1   0.00000000 +1  -4.25600000 +1
 As     2.85200000 +1  -4.91200000 +1  -3.27200000 +1
 As     3.18800000 +1  -0.12400000 +1  -4.22400000 +1
 As    -2.88400000 +1  -6.02800000 +1  -5.46800000 +1
 As    -2.54800000 +1  -1.24000000 +1  -6.42400000 +1
 As     6.04000000 +1  -4.78800000 +1  -3.24000000 +1
 As     0.30400000 +1  -6.15200000 +1  -5.43600000 +1
 As    -5.73600000 +1  -1.36400000 +1  -6.45200000 +1
  S     1.28400000 +1  -4.23600000 +1  -4.80000000 +1
  S     7.02000000 +1  -6.70000000 +1  -2.60400000 +1
  S     4.76000000 +1   0.55200000 +1  -2.70000000 +1
  S    -0.97600000 +1  -1.91600000 +1  -4.89600000 +1
  S     7.64400000 +1  -4.06000000 +1  -4.71600000 +1
  S     1.90400000 +1  -6.88000000 +1  -2.65600000 +1
  S    -1.60000000 +1   0.72800000 +1  -2.78400000 +1
  S     4.14000000 +1  -2.09200000 +1  -4.84000000 +1
  S     4.48800000 +1  -5.88400000 +1  -4.54400000 +1
  S     1.55600000 +1  -1.10000000 +1  -2.95200000 +1
  S    -1.25200000 +1  -5.05200000 +1  -6.74000000 +1
  S    -4.18000000 +1  -0.26400000 +1  -5.14800000 +1
 Tv     0.00000000 +1   9.57600000 +1   0.00000000 +1 
 Tv     0.00000000 +1   0.00000000 +1  -8.51200000 +1 
 Tv    11.47600000 +1   0.00000000 +1  -4.12000000 +1 
 

  Optimized PM7 data set:
 MERS=(1,2,1) GNORM=4
 Orpiment
 h=-19.8 hr=guess
 As    -0.44900659 +1  -0.34244293 +1   0.65549025 +1
 As     2.82658193 +1  -3.74561540 +1   0.98421825 +1
 As     3.19733548 +1   0.30396315 +1   0.55437941 +1
 As    -2.98565024 +1  -6.19453069 +1  -1.21210725 +1
 As    -2.62329968 +1  -2.15032995 +1  -1.65778186 +1
 As     6.24692397 +1  -4.31694984 +1   1.14907563 +1
 As     0.66141582 +1  -5.57437081 +1  -1.33392261 +1
 As    -6.04104177 +1  -1.57096177 +1  -1.80366683 +1
  S     0.99343842 +1  -3.50587763 +1  -0.35396125 +1
  S     6.48179980 +1  -6.39612558 +1   2.08204892 +1
  S     4.93350522 +1  -0.00773575 +1   2.05620175 +1
  S    -0.75838516 +1  -2.39123901 +1  -0.36366148 +1
  S     7.94197802 +1  -4.50832984 +1  -0.31586594 +1
  S     2.22168823 +1  -5.76259235 +1   2.02131880 +1
  S    -2.10210597 +1  -0.19906778 +1   2.14975873 +1
  S     3.59064608 +1  -1.85532528 +1  -0.41563875 +1
  S     4.45010768 +1  -4.98597492 +1  -0.24430329 +1
  S     1.49519253 +1  -0.59476221 +1   1.85577330 +1
  S    -1.28830227 +1  -5.31466019 +1  -2.52951517 +1
  S    -4.23612172 +1  -0.90232819 +1  -0.41968499 +1
 As    -0.36859131 +1  -0.29333226 +1  -4.21589534 +1
 As     2.90541800 +1  -3.71392269 +1  -3.87857139 +1
 As     3.27341357 +1   0.34493224 +1  -4.31462861 +1
 As    -2.90936450 +1  -6.14580805 +1  -6.08004074 +1
 As    -2.54627398 +1  -2.10825217 +1  -6.52313126 +1
 As     6.32796227 +1  -4.26764508 +1  -3.72754052 +1
 As     0.73867366 +1  -5.52305144 +1  -6.20782002 +1
 As    -5.95500600 +1  -1.51602758 +1  -6.67813132 +1
  S     1.06676535 +1  -3.47078468 +1  -5.20624850 +1
  S     6.55936324 +1  -6.34401898 +1  -2.78730483 +1
  S     5.02007492 +1   0.04698934 +1  -2.81993893 +1
  S    -0.68010247 +1  -2.34332140 +1  -5.23042600 +1
  S     8.01675741 +1  -4.46206437 +1  -5.19723463 +1
  S     2.30142307 +1  -5.73323038 +1  -2.84630131 +1
  S    -2.02041030 +1  -0.14390213 +1  -2.71775523 +1
  S     3.66670178 +1  -1.81808379 +1  -5.27517715 +1
  S     4.52734937 +1  -4.94666706 +1  -5.11840554 +1
  S     1.57187396 +1  -0.54969352 +1  -3.01015618 +1
  S    -1.21420446 +1  -5.26377985 +1  -7.39613600 +1
  S    -4.15565129 +1  -0.85040729 +1  -5.28793729 +1
 Tv    -1.16292682 +1   7.78406220 +1   1.59681027 +1 
 Tv     0.15247578 +1   0.09485707 +1  -9.74323444 +1 
 Tv    11.37423199 +1  -0.42582129 +1  -4.96305643 +1 
 

  Optimized PM6 data set:
 MERS=(1,2,1) GNORM=4 PM6
 Orpiment
 h=-40.4 hr=crc
 As    -0.79863884 +1  -0.73756857 +1   0.43845488 +1
 As     1.79771800 +1  -3.32774698 +1   0.56077680 +1
 As     4.47048752 +1   0.90841230 +1   0.52030544 +1
 As    -4.11000048 +1  -6.20318855 +1  -1.73941931 +1
 As    -1.51333798 +1  -3.55893604 +1  -1.80581203 +1
 As     6.70590990 +1  -3.97977786 +1   0.81852079 +1
 As     0.84050486 +1  -6.21307006 +1  -1.71012215 +1
 As    -6.54205793 +1  -1.22733547 +1  -2.01974441 +1
  S     1.01821362 +1  -3.78155633 +1  -1.68982140 +1
  S     6.59239647 +1  -6.42361952 +1   0.79406740 +1
  S     5.24767374 +1   0.34942167 +1   2.75130708 +1
  S    -0.68443197 +1  -3.14980254 +1   0.43114750 +1
  S     7.60116146 +1  -4.44735179 +1  -1.40471722 +1
  S     1.66635184 +1  -5.84687486 +1   0.55645255 +1
  S    -1.84077660 +1  -1.09927923 +1   2.57415455 +1
  S     4.01229816 +1  -1.55407631 +1   0.54100803 +1
  S     4.35530917 +1  -3.88844306 +1   0.79816237 +1
  S     1.58776616 +1  -0.87103490 +1   0.57801170 +1
  S    -1.50843834 +1  -6.06038316 +1  -1.81932862 +1
  S    -4.14382451 +1  -1.35964783 +1  -2.01936760 +1
 As    -0.65469043 +1  -0.70850886 +1  -3.97647704 +1
 As     1.93928933 +1  -3.29543887 +1  -3.86034551 +1
 As     4.60326239 +1   0.95874426 +1  -3.90709272 +1
 As    -3.96922316 +1  -6.14082106 +1  -6.15757441 +1
 As    -1.37789418 +1  -3.49454239 +1  -6.23254222 +1
 As     6.83904776 +1  -3.93172493 +1  -3.60764323 +1
 As     0.97417217 +1  -6.15014397 +1  -6.14247824 +1
 As    -6.39781040 +1  -1.16595640 +1  -6.43937388 +1
  S     1.15255870 +1  -3.71945484 +1  -6.11241275 +1
  S     6.73123820 +1  -6.37329701 +1  -3.62950050 +1
  S     5.38337823 +1   0.41282814 +1  -1.66982222 +1
  S    -0.54499666 +1  -3.11787814 +1  -3.99184435 +1
  S     7.74348366 +1  -4.40986819 +1  -5.82549658 +1
  S     1.79726209 +1  -5.81772042 +1  -3.86666013 +1
  S    -1.70795793 +1  -1.06399557 +1  -1.84726496 +1
  S     4.14890791 +1  -1.50378934 +1  -3.88149353 +1
  S     4.48967077 +1  -3.83477229 +1  -3.63286059 +1
  S     1.72974950 +1  -0.83733554 +1  -3.83882103 +1
  S    -1.37481527 +1  -5.99512963 +1  -6.25222590 +1
  S    -4.00102933 +1  -1.29861792 +1  -6.43887568 +1
 Tv     0.41642403 +1   7.27144199 +1  -0.24467369 +1 
 Tv     0.27498975 +1   0.10352831 +1  -8.84326396 +1 
 Tv    11.69557133 +1  -0.70704839 +1  -4.09225890 +1