Time stamp: Thu Mar 11 08:55:57 2021 Cesium hexafluorophosphate (CsPF6) (ICSD 1703996)

1817 Cesium hexafluorophosphate (CsPF6) (ICSD 1703996)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     8.22   8.22   8.22  90.00  90.00  90.00    555.41  3.323         -305.5 calc'd using PM7
                                       PM7:     7.84   7.85   7.88  89.80  89.96  89.74    484.91  3.806         -546.9 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     7.07   7.05   7.08  90.70  88.13  87.57    352.17  5.241         -673.9 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 25 2021 @ 13:41:28 Feb 23 2021 @ 09:16:11 ARC file Feb 24 2021 @ 07:49:13 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Cesium hexafluorophosphate (CsPF6) (ICSD 1703996)

  F    -0.12074294 +1   -0.2407671 +1   -0.9612899 +1
  F    -2.95695039 +1   -4.1301785 +1   -2.1638391 +1
  F     2.40571278 +1   -4.0564830 +1   -1.4468210 +1
  F    -1.48182381 +1   -3.2091776 +1    5.0465776 +1
  F    -2.84546927 +1   -5.5312500 +1   -0.4411214 +1
  F    -2.07438754 +1   -1.1264253 +1   -1.5680323 +1
  F    -1.58579570 +1   -1.8130619 +1    3.3000043 +1
  F     4.37972208 +1   -3.1859523 +1   -0.8514503 +1
  F     2.59858986 +1   -1.8632885 +1   -1.1358107 +1
  F     0.17840144 +1   -3.1416695 +1    3.5479120 +1
  F    -1.80335610 +1   -0.3318599 +1    0.4976999 +1
  F    -3.16841619 +1   -6.3297613 +1   -2.5040855 +1
  F    -3.11485850 +1    0.7335551 +1   -0.9407994 +1
  F    -1.23401012 +1   -6.6688552 +1   -1.4576979 +1
  F     3.41337216 +1   -2.2138606 +1    0.8990761 +1
  F    -1.27746682 +1   -3.5183446 +1    1.9191776 +1
  F    -1.34704429 +1   -5.2566909 +1   -3.1960176 +1
  F    -1.15555860 +1    1.6232154 +1   -0.3398594 +1
  F    -1.15696041 +1   -4.9119291 +1    3.6489233 +1
  F     1.45615028 +1   -3.0954206 +1    0.3102710 +1
  F     3.21793375 +1   -4.4234491 +1    0.5883171 +1
  F    -2.93664135 +1   -3.5731191 +1    3.4031711 +1
  F    -1.42997477 +1    0.8260182 +1   -2.4062621 +1
  F    -1.02225547 +1   -4.4766501 +1   -1.1367840 +1
  P    -1.37924369 +1   -3.3637220 +1    3.4844904 +1
  P     2.91870402 +1   -3.1415768 +1   -0.2721349 +1
  P    -2.09651227 +1   -5.4033457 +1   -1.8208601 +1
  P    -1.61739587 +1    0.2491864 +1   -0.9540853 +1
 Cs     0.30745081 +1   -2.4842837 +1   -3.1991545 +1
 Cs    -3.94470638 +1   -2.7295371 +1    0.4767970 +1
 Cs     0.97893559 +1   -0.5071863 +1    2.0252414 +1
 Cs     0.50931624 +1   -6.0219295 +1    1.1512165 +1
 Tv     5.09895242 +1   -1.2973743 +1    5.8160156 +1 
 Tv    -3.72257082 +1    5.2549731 +1    4.4846224 +1 
 Tv     4.64808109 +1    5.7160722 +1   -2.7925890 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Cesium hexafluorophosphate (CsPF6) (ICSD 1703996) (PM6-D3H4)

  F    -0.13453449 +1   -0.2629373 +1   -0.9630626 +1
  F    -2.87491588 +1   -4.0063761 +1   -1.8852121 +1
  F     2.07265189 +1   -4.2195652 +1   -1.2959329 +1
  F    -1.13108883 +1   -3.1720572 +1    4.6839498 +1
  F    -2.77113029 +1   -5.4756752 +1   -0.0807369 +1
  F    -2.03612344 +1   -1.1219935 +1   -1.5998218 +1
  F    -1.39783198 +1   -1.7774341 +1    2.9096196 +1
  F     3.94033602 +1   -3.2803739 +1   -0.8199493 +1
  F     2.19723240 +1   -1.8652503 +1   -0.9424095 +1
  F     0.51853095 +1   -3.1077088 +1    3.2850354 +1
  F    -1.78873044 +1   -0.3914252 +1    0.4392179 +1
  F    -3.06233529 +1   -6.2336454 +1   -2.1472533 +1
  F    -3.11381505 +1    0.6602352 +1   -1.0134342 +1
  F    -1.11962293 +1   -6.4578306 +1   -1.1449976 +1
  F     3.14438310 +1   -2.2708329 +1    0.9150726 +1
  F    -0.76174609 +1   -3.3490646 +1    1.5938332 +1
  F    -1.31938892 +1   -5.1173483 +1   -2.8296098 +1
  F    -1.19073900 +1    1.5583086 +1   -0.2440955 +1
  F    -0.91391403 +1   -4.8169092 +1    3.2311965 +1
  F     1.01279708 +1   -3.2120461 +1    0.2345735 +1
  F     2.79382243 +1   -4.3867879 +1    0.7629143 +1
  F    -2.59328931 +1   -3.4949522 +1    3.1382000 +1
  F    -1.31340635 +1    0.8777959 +1   -2.3692113 +1
  F    -1.10544828 +1   -4.3039257 +1   -0.6892879 +1
  P    -1.02794220 +1   -3.2732267 +1    3.1422869 +1
  P     2.52595690 +1   -3.1991166 +1   -0.1953371 +1
  P    -2.07185046 +1   -5.2714835 +1   -1.4607341 +1
  P    -1.61611340 +1    0.2600748 +1   -0.9820384 +1
 Cs     0.11213481 +1   -2.7435810 +1   -2.5442044 +1
 Cs    -3.24208256 +1   -2.7945184 +1    0.5718620 +1
 Cs     0.86251386 +1   -0.8925816 +1    1.6109623 +1
 Cs     0.45491334 +1   -5.8323729 +1    1.0564648 +1
 Tv     4.45993083 +1   -0.9871084 +1    5.3901880 +1 
 Tv    -3.45887953 +1    4.5796193 +1    4.0930536 +1 
 Tv     4.28164479 +1    5.1523115 +1   -2.2966425 +1