1 Helium (He) (ICSD 44396)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     5.69   3.53   3.53 120.00  90.00  90.00     61.47  0.216            0.0 calc'd using PM7
                                       PM7:     5.69   3.53   3.53 120.00  90.00  90.00     61.47  0.216           -0.1 calc'd using PM7 (ref:     0.0)
                                       PM6:     5.69   3.53   3.53 120.00  90.00  90.00     61.47  0.216            0.0 calc'd using PM6

                                  X-Ray                                             PM7                                            PM6
 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 MERS=(2,3,3) GNORM=4
 Helium (He) (ICSD 44396)
 H=0 hr=element
 He     0.00000000 +1   0.00000000 +1   0.00000000 +1
 He    -2.90771728 +1  -0.82869932 +1   1.76549768 +1
 He     4.62842190 +1   3.31480914 +1   0.00000000 +1
 He     1.72070462 +1   2.48610982 +1   1.76549768 +1
 He    -1.78051599 +1   2.48610931 +1  -1.76550632 +1
 He    -4.68823327 +1   1.65740999 +1  -0.00000864 +1
 He     2.84790592 +1   5.80091844 +1  -1.76550632 +1
 He    -0.05981136 +1   4.97221913 +1  -0.00000864 +1
 He    -3.56103197 +1   4.97221862 +1  -3.53101264 +1
 He    -6.46874925 +1   4.14351930 +1  -1.76551497 +1
 He     1.06738993 +1   8.28702775 +1  -3.53101264 +1
 He    -1.84032735 +1   7.45832844 +1  -1.76551497 +1
 He     1.78051638 +1  -2.48610982 +1  -1.76549768 +1
 He    -1.12720090 +1  -3.31480914 +1   0.00000000 +1
 He     6.40893828 +1   0.82869932 +1  -1.76549768 +1
 He     3.50122100 +1   0.00000000 +1   0.00000000 +1
 He     0.00000039 +1  -0.00000051 +1  -3.53100400 +1
 He    -2.90771689 +1  -0.82869983 +1  -1.76550632 +1
 He     4.62842229 +1   3.31480862 +1  -3.53100400 +1
 He     1.72070501 +1   2.48610931 +1  -1.76550632 +1
 He    -1.78051560 +1   2.48610880 +1  -5.29651032 +1
 He    -4.68823288 +1   1.65740948 +1  -3.53101264 +1
 He     2.84790631 +1   5.80091793 +1  -5.29651032 +1
 He    -0.05981097 +1   4.97221862 +1  -3.53101264 +1
 He     3.56103275 +1  -4.97221964 +1  -3.53099536 +1
 He     0.65331547 +1  -5.80091896 +1  -1.76549768 +1
 He     8.18945466 +1  -1.65741050 +1  -3.53099536 +1
 He     5.28173738 +1  -2.48610982 +1  -1.76549768 +1
 He     1.78051676 +1  -2.48611033 +1  -5.29650168 +1
 He    -1.12720051 +1  -3.31480965 +1  -3.53100400 +1
 He     6.40893867 +1   0.82869881 +1  -5.29650168 +1
 He     3.50122139 +1  -0.00000051 +1  -3.53100400 +1
 He     0.00000078 +1  -0.00000102 +1  -7.06200800 +1
 He    -2.90771650 +1  -0.82870034 +1  -5.29651032 +1
 He     4.62842268 +1   3.31480811 +1  -7.06200800 +1
 He     1.72070540 +1   2.48610880 +1  -5.29651032 +1
 Tv     9.25684381 +1   6.62961827 +1   0.00000000 +1 
 Tv    -5.34154796 +1   7.45832793 +1  -5.29651897 +1 
 Tv     5.34154913 +1  -7.45832946 +1  -5.29649303 +1 
 

  Optimized PM6 data set:
PM6 MERS=(2,3,3) GNORM=4
 Helium (He) (ICSD 44396)
 H=0 hr=element
 He     0.00000000 +1   0.00000000 +1   0.00000000 +1
 He    -2.90771728 +1  -0.82869932 +1   1.76549768 +1
 He     4.62842190 +1   3.31480914 +1   0.00000000 +1
 He     1.72070462 +1   2.48610982 +1   1.76549768 +1
 He    -1.78051599 +1   2.48610931 +1  -1.76550632 +1
 He    -4.68823327 +1   1.65740999 +1  -0.00000864 +1
 He     2.84790592 +1   5.80091844 +1  -1.76550632 +1
 He    -0.05981136 +1   4.97221913 +1  -0.00000864 +1
 He    -3.56103197 +1   4.97221862 +1  -3.53101264 +1
 He    -6.46874925 +1   4.14351930 +1  -1.76551497 +1
 He     1.06738993 +1   8.28702775 +1  -3.53101264 +1
 He    -1.84032735 +1   7.45832844 +1  -1.76551497 +1
 He     1.78051638 +1  -2.48610982 +1  -1.76549768 +1
 He    -1.12720090 +1  -3.31480914 +1   0.00000000 +1
 He     6.40893828 +1   0.82869932 +1  -1.76549768 +1
 He     3.50122100 +1   0.00000000 +1   0.00000000 +1
 He     0.00000039 +1  -0.00000051 +1  -3.53100400 +1
 He    -2.90771689 +1  -0.82869983 +1  -1.76550632 +1
 He     4.62842229 +1   3.31480862 +1  -3.53100400 +1
 He     1.72070501 +1   2.48610931 +1  -1.76550632 +1
 He    -1.78051560 +1   2.48610880 +1  -5.29651032 +1
 He    -4.68823288 +1   1.65740948 +1  -3.53101264 +1
 He     2.84790631 +1   5.80091793 +1  -5.29651032 +1
 He    -0.05981097 +1   4.97221862 +1  -3.53101264 +1
 He     3.56103275 +1  -4.97221964 +1  -3.53099536 +1
 He     0.65331547 +1  -5.80091896 +1  -1.76549768 +1
 He     8.18945466 +1  -1.65741050 +1  -3.53099536 +1
 He     5.28173738 +1  -2.48610982 +1  -1.76549768 +1
 He     1.78051676 +1  -2.48611033 +1  -5.29650168 +1
 He    -1.12720051 +1  -3.31480965 +1  -3.53100400 +1
 He     6.40893867 +1   0.82869881 +1  -5.29650168 +1
 He     3.50122139 +1  -0.00000051 +1  -3.53100400 +1
 He     0.00000078 +1  -0.00000102 +1  -7.06200800 +1
 He    -2.90771650 +1  -0.82870034 +1  -5.29651032 +1
 He     4.62842268 +1   3.31480811 +1  -7.06200800 +1
 He     1.72070540 +1   2.48610880 +1  -5.29651032 +1
 Tv     9.25684381 +1   6.62961827 +1   0.00000000 +1 
 Tv    -5.34154796 +1   7.45832793 +1  -5.29651897 +1 
 Tv     5.34154913 +1  -7.45832946 +1  -5.29649303 +1