Time stamp: Thu Mar 11 08:55:57 2021 Thallium (Tl) (ICSD 52525) hcp

2306 Thallium (Tl) (ICSD 52525) hcp

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     5.48   3.44   3.44 120.00  90.00  90.00     56.22 12.072           40.8 calc'd using PM7
                                       PM7:     6.28   3.66   3.82 132.32  84.33  91.09     64.38 10.543           -1.2 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     7.08   4.17   4.17 119.98  90.24  90.08    106.78  6.356          -90.2 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 04:02:55 Feb 25 2021 @ 03:03:43 ARC file Feb 27 2021 @ 13:04:17 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 RELSCF=10 MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Thallium (Tl) (ICSD 52525) hcp
 h=0 hr=element
 Tl     0.78061771 +1    0.2676696 +1   -1.6501719 +1
 Tl    -1.05903734 +1    1.4221727 +1    0.3622046 +1
 Tl     4.66319129 +1    1.4086472 +1    1.5142441 +1
 Tl     1.01083839 +1    3.8752030 +1    1.4266859 +1
 Tl    -3.05415430 +1    1.9166451 +1   -1.7207937 +1
 Tl    -5.61072083 +1    3.0736364 +1   -0.1546844 +1
 Tl     0.18057722 +1    6.2058043 +1   -2.3648928 +1
 Tl    -0.73235830 +1    5.8318412 +1    0.2385937 +1
 Tl    -5.54702313 +1    4.5219303 +1   -3.4360963 +1
 Tl    -7.92959829 +1    6.6239259 +1   -2.4280291 +1
 Tl     2.05674443 +1    7.8492990 +1   -4.4058570 +1
 Tl    -3.03803695 +1    7.7576457 +1   -0.0015371 +1
 Tl     0.87402693 +1   -2.7064041 +1   -2.2733830 +1
 Tl    -0.93889208 +1   -5.9991860 +1   -1.1035136 +1
 Tl     5.53773873 +1    0.5262079 +1   -0.9697016 +1
 Tl     3.30806546 +1   -1.2133939 +1   -0.5827715 +1
 Tl    -0.07671869 +1    0.1003287 +1   -4.6396821 +1
 Tl    -2.11814327 +1   -1.1779346 +1   -1.5670287 +1
 Tl     6.81336253 +1    2.8874322 +1   -1.4677893 +1
 Tl     0.10909346 +1    2.8258379 +1   -2.7628821 +1
 Tl    -3.03065707 +1    1.9083172 +1   -4.7464685 +1
 Tl    -5.29233687 +1   -0.2990922 +1   -2.7328931 +1
 Tl     3.47944906 +1    6.0261802 +1   -6.4517842 +1
 Tl    -2.71450659 +1    5.0598564 +1   -1.8499139 +1
 Tl     3.80329740 +1   -4.1801744 +1   -2.6494664 +1
 Tl     1.45763921 +1   -8.1991250 +1   -1.9182098 +1
 Tl     8.74421382 +1   -2.0508260 +1   -4.3877150 +1
 Tl     6.21363900 +1   -2.2549854 +1   -1.2078910 +1
 Tl     0.93667295 +1   -2.7194979 +1   -5.1442652 +1
 Tl    -1.79357564 +1   -3.5125955 +1   -3.9396150 +1
 Tl     6.37402091 +1    0.1540714 +1   -3.7115339 +1
 Tl     3.44538776 +1    1.9042041 +1   -2.2508768 +1
 Tl     1.78068502 +1   -0.7235644 +1   -7.1117830 +1
 Tl    -2.82455205 +1   -0.8580887 +1   -4.2777932 +1
 Tl     5.53450571 +1    3.9005316 +1   -6.0199892 +1
 Tl     2.64813224 +1    4.1740230 +1   -4.5794004 +1
 Tv    10.46990514 +1    6.8126090 +1   -1.3218409 +1 
 Tv    -5.96928555 +1    7.8656217 +1   -4.7647740 +1 
 Tv     6.36192152 +1   -8.5185211 +1   -4.2781935 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(2,3,3) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Thallium (Tl) (ICSD 52525) hcp (PM6-D3H4)

 Tl    -0.17720378 +1   -0.2622169 +1    0.5770611 +1
 Tl    -3.67338894 +1   -1.3609136 +1    2.6506011 +1
 Tl     5.52396391 +1    3.9711897 +1    0.5256406 +1
 Tl     1.96907229 +1    2.8341569 +1    2.6102773 +1
 Tl    -2.34915332 +1    2.6187913 +1   -1.5318679 +1
 Tl    -5.84714261 +1    1.4939425 +1    0.5481389 +1
 Tl     3.35972083 +1    6.8603403 +1   -1.5676045 +1
 Tl    -0.17071484 +1    5.7071077 +1    0.4869408 +1
 Tl    -4.49775119 +1    5.4822368 +1   -3.6336020 +1
 Tl    -8.01993060 +1    4.3826548 +1   -1.5736913 +1
 Tl     1.20147312 +1    9.7273751 +1   -3.6725772 +1
 Tl    -2.33799744 +1    8.5897425 +1   -1.6257663 +1
 Tl     1.93358692 +1   -3.2196770 +1   -1.5007117 +1
 Tl    -1.59851698 +1   -4.3129369 +1    0.6225823 +1
 Tl     7.67482782 +1    1.0188117 +1   -1.5689177 +1
 Tl     4.12166721 +1   -0.0720347 +1    0.5556286 +1
 Tl    -0.22243257 +1   -0.3463505 +1   -3.6055800 +1
 Tl    -3.76103281 +1   -1.4363073 +1   -1.4864890 +1
 Tl     5.50676742 +1    3.8999357 +1   -3.6827590 +1
 Tl     1.96505910 +1    2.7952217 +1   -1.5497820 +1
 Tl    -2.38405566 +1    2.5352429 +1   -5.7106582 +1
 Tl    -5.91223941 +1    1.4485213 +1   -3.5893980 +1
 Tl     3.34587159 +1    6.7750457 +1   -5.7816588 +1
 Tl    -0.19420121 +1    5.6734479 +1   -3.6690228 +1
 Tl     4.07575345 +1   -6.1004821 +1   -3.5400290 +1
 Tl     0.54776371 +1   -7.2610662 +1   -1.4679862 +1
 Tl     9.73171608 +1   -1.9359659 +1   -3.5883064 +1
 Tl     6.22600593 +1   -3.0215810 +1   -1.5035112 +1
 Tl     1.93847111 +1   -3.2473336 +1   -5.6600594 +1
 Tl    -1.60910536 +1   -4.3758228 +1   -3.5784926 +1
 Tl     7.58079140 +1    0.9466444 +1   -5.6998088 +1
 Tl     4.06576363 +1   -0.1417344 +1   -3.5949926 +1
 Tl    -0.22492603 +1   -0.3797920 +1   -7.7370126 +1
 Tl    -3.77618291 +1   -1.5089578 +1   -5.6867678 +1
 Tl     5.40296501 +1    3.8123816 +1   -7.8084068 +1
 Tl     1.90923296 +1    2.7194911 +1   -5.7157751 +1
 Tv    11.39369728 +1    8.4153624 +1   -0.1694967 +1 
 Tv    -6.48596686 +1    8.6259698 +1   -6.3261150 +1 
 Tv     6.36423604 +1   -8.8297582 +1   -6.1916240 +1