Time stamp: Sun Jul 12 08:52:02 2020 Arsenic (As) (ICSD 609832) orthorhombic

1120 Arsenic (As) (ICSD 609832) orthorhombic

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     4.47  11.00   3.65  90.00  90.00  90.00    179.47  5.546          -17.7 calc'd using PM7
                                       PM7:     5.13  10.20   3.84  89.39  90.00  90.44    200.79  4.957          -21.3 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     5.16  10.07   3.84  66.45  89.94  90.25    182.74  5.446          -18.2 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 28 2020 @ 14:15:11 Mar 06 2020 @ 13:58:15 ARC file May 22 2020 @ 23:36:08
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 MERS=(3,1,3) GNORM=4
 Arsenic (As) (ICSD 609832) orthorhombic
 h=0 hr=element
 As     0.17249630 +1    0.4256662 +1    0.6834102 +1
 As    -2.33416770 +1    0.4552232 +1    0.7095917 +1
 As     0.81232552 +1   -0.0808221 +1    3.0476272 +1
 As    -0.91948597 +1    1.1052832 +1    4.4190996 +1
 As    -4.51209159 +1    0.2355605 +1    3.4931277 +1
 As     2.35431965 +1   -2.2722916 +1    0.4150438 +1
 As    -3.85592053 +1    2.6461332 +1    3.3576225 +1
 As     3.77427424 +1    1.2764768 +1    1.6101148 +1
 As    -1.87919473 +1   -2.6329970 +1   -2.8884433 +1
 As    -4.38528547 +1   -2.5977397 +1   -2.8521750 +1
 As    -1.23849394 +1   -3.1377954 +1   -0.5238986 +1
 As    -2.98029143 +1   -1.9567257 +1    0.8422336 +1
 As    -6.56763127 +1   -2.8147502 +1   -0.0802551 +1
 As     0.29973146 +1   -5.3247485 +1   -3.1539680 +1
 As    -5.92330196 +1   -0.4006682 +1   -0.2065311 +1
 As     1.70920856 +1   -1.7709013 +1   -1.9487045 +1
 As    -3.93115408 +1   -5.6871578 +1   -6.4485186 +1
 As    -6.43817675 +1   -5.6535352 +1   -6.4159823 +1
 As    -3.29517461 +1   -6.1900127 +1   -4.0818811 +1
 As    -5.03952094 +1   -5.0090610 +1   -2.7194124 +1
 As    -8.63639639 +1   -5.8688844 +1   -3.6384108 +1
 As    -1.76968967 +1   -8.3880081 +1   -6.7210549 +1
 As    -7.99085170 +1   -3.4567881 +1   -3.7683502 +1
 As    -0.35589977 +1   -4.8203687 +1   -5.5149870 +1
 As     0.17272545 +1    3.3395230 +1   -1.8146505 +1
 As    -2.33394523 +1    3.3700270 +1   -1.7874213 +1
 As     0.82363619 +1    2.8368479 +1    0.5476131 +1
 As    -0.91354996 +1    4.0169042 +1    1.9208599 +1
 As    -4.50632064 +1    3.1489001 +1    0.9938592 +1
 As     2.35955657 +1    0.6407666 +1   -2.0895986 +1
 As    -3.85166162 +1    5.5600164 +1    0.8520679 +1
 As     3.77916410 +1    4.1870373 +1   -0.8917516 +1
 As    -1.88028024 +1    0.2805852 +1   -5.3851726 +1
 As    -4.38675742 +1    0.3167734 +1   -5.3502574 +1
 As    -1.23382818 +1   -0.2194567 +1   -3.0214429 +1
 As    -2.97862478 +1    0.9557352 +1   -1.6549712 +1
 As    -6.56216617 +1    0.1017109 +1   -2.5726734 +1
 As     0.30428308 +1   -2.4114087 +1   -5.6576671 +1
 As    -5.91756210 +1    2.5153616 +1   -2.7130656 +1
 As     1.71371382 +1    1.1428163 +1   -4.4538266 +1
 As    -3.93096375 +1   -2.7719564 +1   -8.9454287 +1
 As    -6.43839260 +1   -2.7404179 +1   -8.9138176 +1
 As    -3.28852335 +1   -3.2722352 +1   -6.5801950 +1
 As    -5.03425597 +1   -2.0967821 +1   -5.2153401 +1
 As    -8.62937182 +1   -2.9548261 +1   -6.1337472 +1
 As    -1.76350027 +1   -5.4767099 +1   -9.2233615 +1
 As    -7.98537819 +1   -0.5423238 +1   -6.2738685 +1
 As    -0.35180814 +1   -1.9081587 +1   -8.0190470 +1
 As     0.17571446 +1    6.2504422 +1   -4.3154639 +1
 As    -2.33054346 +1    6.2825942 +1   -4.2904417 +1
 As     0.82436491 +1    5.7501151 +1   -1.9527330 +1
 As    -0.90988208 +1    6.9309585 +1   -0.5783940 +1
 As    -4.50839028 +1    6.0631646 +1   -1.5092015 +1
 As     2.35750155 +1    3.5564884 +1   -4.5916437 +1
 As    -3.84538383 +1    8.4724037 +1   -1.6425985 +1
 As     3.78336693 +1    7.1054664 +1   -3.3914925 +1
 As    -1.87522967 +1    3.1929211 +1   -7.8853564 +1
 As    -4.38139349 +1    3.2298966 +1   -7.8530525 +1
 As    -1.22777831 +1    2.6920876 +1   -5.5208918 +1
 As    -2.97087901 +1    3.8690669 +1   -4.1540769 +1
 As    -6.56352349 +1    3.0123845 +1   -5.0782327 +1
 As     0.30364608 +1    0.5028324 +1   -8.1574444 +1
 As    -5.91175790 +1    5.4234568 +1   -5.2137917 +1
 As     1.72041793 +1    4.0564823 +1   -6.9586965 +1
 As    -3.93166800 +1    0.1399955 +1  -11.4455907 +1
 As    -6.43849407 +1    0.1754742 +1  -11.4151922 +1
 As    -3.28489181 +1   -0.3587940 +1   -9.0807096 +1
 As    -5.03003408 +1    0.8177576 +1   -7.7155265 +1
 As    -8.63156524 +1   -0.0431764 +1   -8.6377033 +1
 As    -1.76525484 +1   -2.5639504 +1  -11.7213082 +1
 As    -7.97914689 +1    2.3669406 +1   -8.7735630 +1
 As    -0.34295914 +1    1.0068357 +1  -10.5210539 +1
 Tv    -6.17663338 +1   -9.1677734 +1  -10.6993979 +1 
 Tv     9.37258073 +1   -2.5485536 +1   -3.1131182 +1 
 Tv     0.01927291 +1    8.7406169 +1   -7.5004075 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(3,1,3) GNORM=4 PM6-D3H4 THREADS=1
 Arsenic (As) (ICSD 609832) orthorhombic (PM6-D3H4)

 As    -0.37487261 +1    0.4483493 +1    0.9992794 +1
 As    -2.86447745 +1    0.7904253 +1    0.6719105 +1
 As    -0.13371164 +1    0.0649262 +1    3.4176541 +1
 As    -1.77478332 +1    1.6320253 +1    4.5302424 +1
 As    -5.28582187 +1   -0.2435804 +1    4.4738332 +1
 As     1.27192593 +1   -1.1261046 +1   -0.0956367 +1
 As    -4.26200614 +1    1.9776148 +1    4.1900627 +1
 As     3.14540962 +1    2.3189035 +1    1.0602560 +1
 As    -2.48789187 +1   -2.6156796 +1   -2.5701782 +1
 As    -4.97796439 +1   -2.2748442 +1   -2.8963119 +1
 As    -2.24866162 +1   -2.9981799 +1   -0.1518363 +1
 As    -3.89061093 +1   -1.4292450 +1    0.9563371 +1
 As    -7.39859141 +1   -3.3071866 +1    0.9047958 +1
 As    -0.84123625 +1   -4.1919036 +1   -3.6641642 +1
 As    -6.37694978 +1   -1.0851944 +1    0.6208405 +1
 As     1.02958874 +1   -0.7427729 +1   -2.5135317 +1
 As    -4.60255117 +1   -5.6788577 +1   -6.1395518 +1
 As    -7.09357759 +1   -5.3370349 +1   -6.4708459 +1
 As    -4.36191443 +1   -6.0619533 +1   -3.7209427 +1
 As    -6.00392010 +1   -4.4946759 +1   -2.6115278 +1
 As    -9.51334954 +1   -6.3704757 +1   -2.6651087 +1
 As    -2.95688527 +1   -7.2534417 +1   -7.2383448 +1
 As    -8.48978634 +1   -4.1490206 +1   -2.9483924 +1
 As    -1.08369024 +1   -3.8078563 +1   -6.0820415 +1
 As     0.42314961 +1    3.0555347 +1   -1.7070453 +1
 As    -2.06174872 +1    3.3930168 +1   -2.0465397 +1
 As     0.65966880 +1    2.6642461 +1    0.7137805 +1
 As    -0.97544857 +1    4.2354243 +1    1.8257148 +1
 As    -4.50453754 +1    2.3667315 +1    1.7706749 +1
 As     2.05619352 +1    1.4776399 +1   -2.8095695 +1
 As    -3.45939939 +1    4.5783326 +1    1.4745166 +1
 As     3.94756533 +1    4.9204609 +1   -1.6575301 +1
 As    -1.69012296 +1   -0.0076560 +1   -5.2762861 +1
 As    -4.17534873 +1    0.3278277 +1   -5.6149436 +1
 As    -1.45508592 +1   -0.3992569 +1   -2.8557377 +1
 As    -3.09096757 +1    1.1733407 +1   -1.7481930 +1
 As    -6.61783068 +1   -0.6967951 +1   -1.7984321 +1
 As    -0.05740358 +1   -1.5872367 +1   -6.3780241 +1
 As    -5.57400421 +1    1.5151331 +1   -2.0945359 +1
 As     1.83195466 +1    1.8587303 +1   -5.2312855 +1
 As    -3.80427086 +1   -3.0714641 +1   -8.8456549 +1
 As    -6.29044630 +1   -2.7341355 +1   -9.1890810 +1
 As    -3.56822507 +1   -3.4627962 +1   -6.4246937 +1
 As    -5.20464883 +1   -1.8917859 +1   -5.3163078 +1
 As    -8.73194373 +1   -3.7602893 +1   -5.3679559 +1
 As    -2.17259520 +1   -4.6497550 +1   -9.9522038 +1
 As    -7.68715675 +1   -1.5484566 +1   -5.6639180 +1
 As    -0.28170498 +1   -1.2063986 +1   -8.7999351 +1
 As     1.21982593 +1    5.6520933 +1   -4.4188775 +1
 As    -1.26790356 +1    5.9928936 +1   -4.7484598 +1
 As     1.46035166 +1    5.2699810 +1   -2.0003312 +1
 As    -0.18434796 +1    6.8388361 +1   -0.8914806 +1
 As    -3.69806546 +1    4.9697370 +1   -0.9450760 +1
 As     2.86067886 +1    4.0778105 +1   -5.5180634 +1
 As    -2.67312053 +1    7.1909785 +1   -1.2285165 +1
 As     4.72750829 +1    7.5303981 +1   -4.3611354 +1
 As    -0.89303615 +1    2.5883330 +1   -7.9879095 +1
 As    -3.38117045 +1    2.9272886 +1   -8.3164279 +1
 As    -0.65426141 +1    2.2071184 +1   -5.5694712 +1
 As    -2.30025006 +1    3.7773732 +1   -4.4654977 +1
 As    -5.81093066 +1    1.9060666 +1   -4.5139226 +1
 As     0.74760231 +1    1.0123952 +1   -9.0863836 +1
 As    -4.78818052 +1    4.1279983 +1   -4.7976270 +1
 As     2.61145615 +1    4.4689847 +1   -7.9350354 +1
 As    -3.00805280 +1   -0.4749514 +1  -11.5577047 +1
 As    -5.49698410 +1   -0.1344970 +1  -11.8910963 +1
 As    -2.76761711 +1   -0.8568094 +1   -9.1389950 +1
 As    -4.41384842 +1    0.7119038 +1   -8.0337844 +1
 As    -7.92556030 +1   -1.1574775 +1   -8.0836534 +1
 As    -1.36822179 +1   -2.0493937 +1  -12.6605741 +1
 As    -6.90126394 +1    1.0639933 +1   -8.3674163 +1
 As     0.49797302 +1    1.4031809 +1  -11.5034495 +1
 Tv    -6.34789760 +1   -9.1892020 +1  -10.7167705 +1 
 Tv     9.04771697 +1   -1.2292438 +1   -4.2412219 +1 
 Tv     2.37364321 +1    7.8090826 +1   -8.1204253 +1