Time stamp: Thu Mar 11 08:55:57 2021 Me3AsI2 (ZODJOR)

1737 Me3AsI2 (ZODJOR)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     7.13   9.36   7.14  90.00  59.94  90.00    412.20  3.012          102.4 calc'd using PM7
                                       PM7:     7.49  10.85   7.40  82.69  61.26  83.38    522.04  2.378          -13.4 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     7.79   9.10   7.80  89.21  60.07  89.55    479.73  2.588          -11.1 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 06:32:10 Feb 24 2021 @ 07:18:51 ARC file Feb 25 2021 @ 19:21:21 
 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
 Me3AsI2 (ZOD

  I     0.23792300 +1   -0.1392582 +1    0.0363549 +1
 As    -1.69180419 +1    1.3196561 +1    0.0041113 +1
  C    -1.20875934 +1    2.9139835 +1    0.8900867 +1
  H    -0.90721694 +1    2.7638080 +1    1.9494794 +1
  H    -2.05165294 +1    3.6439614 +1    0.9223923 +1
  H    -0.37276123 +1    3.4591992 +1    0.3979109 +1
  C    -2.13048833 +1    1.6529671 +1   -1.7933176 +1
  H    -1.32697068 +1    2.1604822 +1   -2.3707529 +1
  H    -2.38968965 +1    0.7409335 +1   -2.3745451 +1
  H    -3.02433905 +1    2.3159628 +1   -1.8871158 +1
  C    -3.09899778 +1    0.4391817 +1    0.8854468 +1
  H    -2.88383144 +1    0.1777816 +1    1.9447517 +1
  H    -3.41372631 +1   -0.5121947 +1    0.4008547 +1
  H    -4.02591479 +1    1.0607081 +1    0.9172397 +1
  I     3.50149281 +1   -2.6973596 +1    0.0001803 +1
  I    -3.66035865 +1   -2.0789833 +1   -2.2254756 +1
  I     1.83914322 +1   -5.9401785 +1   -2.0913245 +1
 As    -0.06787891 +1   -4.4536612 +1   -2.0650843 +1
  C     0.40891817 +1   -2.8562930 +1   -2.9419711 +1
  H     1.24845302 +1   -2.3094435 +1   -2.4591915 +1
  H    -0.44239353 +1   -2.1363782 +1   -2.9841183 +1
  H     0.71067913 +1   -2.9974200 +1   -4.0037992 +1
  C    -1.46309598 +1   -5.3455101 +1   -2.9520403 +1
  H    -1.22418294 +1   -5.6471124 +1   -3.9946197 +1
  H    -1.80458036 +1   -6.2723839 +1   -2.4391822 +1
  H    -2.38025222 +1   -4.7149915 +1   -3.0403540 +1
  C    -0.52766227 +1   -4.0976849 +1   -0.2713612 +1
  H     0.28104435 +1   -3.6082978 +1    0.3146209 +1
  H    -0.81929072 +1   -5.0030821 +1    0.3054905 +1
  H    -1.41182845 +1   -3.4201656 +1   -0.2005312 +1
 Tv     5.22860674 +1    5.3603782 +1   -0.0483856 +1 
 Tv     8.58726731 +1   -6.6295555 +1    0.0397789 +1 
 Tv     2.87721676 +1    2.2237835 +1    6.4483182 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Me3AsI2 (ZODJOR) (PM6-D3H4)

  I     0.40855189 +1   -0.1475252 +1    0.0779700 +1
 As    -1.64546388 +1    1.3005088 +1    0.0178988 +1
  C    -1.17679223 +1    2.9158180 +1    0.9212909 +1
  H    -0.82680990 +1    2.6666105 +1    1.9605300 +1
  H    -2.01260246 +1    3.6505071 +1    1.0169585 +1
  H    -0.34174202 +1    3.4203304 +1    0.3663433 +1
  C    -2.11600247 +1    1.6396464 +1   -1.8022697 +1
  H    -1.25611751 +1    2.1314092 +1   -2.3284499 +1
  H    -2.35315332 +1    0.6706247 +1   -2.3179746 +1
  H    -3.00711355 +1    2.3069310 +1   -1.9217769 +1
  C    -3.05785464 +1    0.3843659 +1    0.9247169 +1
  H    -2.71260425 +1    0.0783754 +1    1.9463724 +1
  H    -3.34184349 +1   -0.5340371 +1    0.3435764 +1
  H    -3.98503510 +1    0.9995465 +1    1.0555983 +1
  I     2.70131804 +1   -1.6964692 +1    0.1663316 +1
  I    -3.27729300 +1   -2.2483658 +1   -2.1638762 +1
  I     1.88502372 +1   -5.9151990 +1   -2.0529505 +1
 As    -0.14204225 +1   -4.4223007 +1   -2.0741997 +1
  C     0.33967756 +1   -2.8121158 +1   -2.9839870 +1
  H     1.19202194 +1   -2.3188751 +1   -2.4413298 +1
  H    -0.48826928 +1   -2.0640773 +1   -3.0551110 +1
  H     0.66563124 +1   -3.0575648 +1   -4.0279010 +1
  C    -1.53668090 +1   -5.3494192 +1   -2.9974849 +1
  H    -1.15800495 +1   -5.6751001 +1   -4.0022654 +1
  H    -1.84080785 +1   -6.2535320 +1   -2.4078115 +1
  H    -2.45730340 +1   -4.7367631 +1   -3.1751084 +1
  C    -0.61950408 +1   -4.0589844 +1   -0.2621080 +1
  H     0.26181107 +1   -3.6032235 +1    0.2672795 +1
  H    -0.89856364 +1   -5.0163564 +1    0.2539816 +1
  H    -1.47784474 +1   -3.3503643 +1   -0.1478119 +1
 Tv     4.56579080 +1    6.3181620 +1   -0.0442487 +1 
 Tv     7.41876524 +1   -5.2712820 +1    0.1592418 +1 
 Tv     2.26936098 +1    3.2111103 +1    6.7393165 +1