Time stamp: Sun Jul 12 08:52:02 2020 Dimethylarsino dimethyldithioarsinate (DMSARS01)

1127 Dimethylarsino dimethyldithioarsinate (DMSARS01)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    11.17   7.06   6.28  90.31  95.40 100.43    484.47  1.879           28.7 calc'd using PM7
                                       PM7:    11.22   7.82   6.84  91.10  93.67 100.84    587.43  1.550          -10.4 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    11.06   7.13   6.47  93.89  95.11 103.45    492.65  1.848            2.2 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 28 2020 @ 18:43:58 Mar 07 2020 @ 03:43:14 ARC file May 23 2020 @ 11:47:05
 For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/

  Optimized PM7 data set:
 MERS=(1,1,2) GNORM=4
 Dimethylarsino dimethyldithioarsinate (DMSARS01)

 As    -0.03923610 +1    0.2283910 +1    0.2400348 +1
 As     3.62854705 +1    0.1261548 +1    0.0082177 +1
  S     0.21814256 +1    2.2364875 +1    0.2705614 +1
  S     1.66962247 +1   -0.9340967 +1   -0.6745578 +1
  C    -0.27122806 +1   -0.5494384 +1    1.9905102 +1
  H    -1.20556734 +1   -0.1903346 +1    2.4709896 +1
  H     0.54654359 +1   -0.3046360 +1    2.6859380 +1
  H    -0.35048404 +1   -1.6520154 +1    1.9687712 +1
  C    -1.51533175 +1   -0.4498601 +1   -0.7871037 +1
  H    -1.57125136 +1   -1.5560266 +1   -0.8088377 +1
  H    -1.47855896 +1   -0.1348857 +1   -1.8490373 +1
  H    -2.48866987 +1   -0.1017340 +1   -0.3900141 +1
  C     4.00122784 +1    1.3387932 +1   -1.5020050 +1
  H     5.03940418 +1    1.7007698 +1   -1.5205718 +1
  H     3.35500558 +1    2.2367951 +1   -1.4503449 +1
  H     3.81950630 +1    0.8846508 +1   -2.4893652 +1
  C     4.84321712 +1   -1.3860456 +1   -0.3852410 +1
  H     4.68779508 +1   -1.8289611 +1   -1.3782268 +1
  H     4.71233149 +1   -2.1960647 +1    0.3552001 +1
  H     5.90780071 +1   -1.1003894 +1   -0.3397603 +1
 As    -0.38888657 +1    2.0530369 +1   -4.9843237 +1
 As    -4.04852517 +1    2.0609897 +1   -4.8197516 +1
  S    -0.63001051 +1    0.0440606 +1   -5.0316333 +1
  S    -2.12758812 +1    3.1853109 +1   -4.0978391 +1
  C    -0.12653171 +1    2.8600544 +1   -6.7155798 +1
  H     0.76136817 +1    2.4363855 +1   -7.2307935 +1
  H    -0.97516865 +1    2.7109287 +1   -7.4011847 +1
  H     0.05468322 +1    3.9499406 +1   -6.6583894 +1
  C     1.07121463 +1    2.7212830 +1   -3.9262840 +1
  H     1.18625801 +1    3.8209720 +1   -3.9702568 +1
  H     0.97426361 +1    2.4647488 +1   -2.8527238 +1
  H     2.04211115 +1    2.3024906 +1   -4.2568914 +1
  C    -4.38800368 +1    0.8087713 +1   -3.3299334 +1
  H    -5.41169373 +1    0.4102575 +1   -3.3209525 +1
  H    -3.70568654 +1   -0.0613952 +1   -3.3924607 +1
  H    -4.22461817 +1    1.2554717 +1   -2.3363183 +1
  C    -5.31796143 +1    3.5182453 +1   -4.3909454 +1
  H    -5.16236901 +1    3.9507040 +1   -3.3932620 +1
  H    -5.22828511 +1    4.3438123 +1   -5.1206997 +1
  H    -6.37152637 +1    3.1931612 +1   -4.4196468 +1
 As    -1.30094520 +1   -6.3112457 +1    0.6846082 +1
 As     2.35168855 +1   -6.3055477 +1    0.5026276 +1
  S    -1.03783697 +1   -4.3047525 +1    0.7363912 +1
  S     0.43544007 +1   -7.4538514 +1   -0.1950091 +1
  C    -1.57454597 +1   -7.1177776 +1    2.4142575 +1
  H    -2.46905453 +1   -6.6977932 +1    2.9216795 +1
  H    -0.73207496 +1   -6.9639079 +1    3.1070393 +1
  H    -1.74997004 +1   -8.2086973 +1    2.3585646 +1
  C    -2.76362489 +1   -6.9731683 +1   -0.3741483 +1
  H    -2.87960010 +1   -8.0733194 +1   -0.3306304 +1
  H    -2.66877599 +1   -6.7166583 +1   -1.4476544 +1
  H    -3.73350089 +1   -6.5535054 +1   -0.0419295 +1
  C     2.68297973 +1   -5.0488583 +1   -0.9857881 +1
  H     3.70476455 +1   -4.6442976 +1   -0.9906624 +1
  H     1.99501398 +1   -4.1824216 +1   -0.9204853 +1
  H     2.52304020 +1   -5.4907752 +1   -1.9818952 +1
  C     3.62058000 +1   -7.7647658 +1    0.0788952 +1
  H     3.46968882 +1   -8.2020897 +1   -0.9179347 +1
  H     3.52459890 +1   -8.5868096 +1    0.8117793 +1
  H     4.67522473 +1   -7.4428863 +1    0.1109996 +1
 As    -1.64761107 +1   -4.4774528 +1   -4.5450594 +1
 As    -5.32157320 +1   -4.3728555 +1   -4.3231018 +1
  S    -1.89135126 +1   -6.4864864 +1   -4.5644467 +1
  S    -3.36061254 +1   -3.3188178 +1   -3.6333102 +1
  C    -1.41535023 +1   -3.6988648 +1   -6.2951912 +1
  H    -0.48348735 +1   -4.0574021 +1   -6.7806152 +1
  H    -2.23482864 +1   -3.9388948 +1   -6.9897565 +1
  H    -1.33099466 +1   -2.5965340 +1   -6.2675742 +1
  C    -0.17564265 +1   -3.7902920 +1   -3.5184794 +1
  H    -0.12546139 +1   -2.6836146 +1   -3.4995155 +1
  H    -0.21316184 +1   -4.1042476 +1   -2.4565210 +1
  H     0.79955745 +1   -4.1334962 +1   -3.9141433 +1
  C    -5.70274866 +1   -5.5852399 +1   -2.8142167 +1
  H    -6.74282113 +1   -5.9411665 +1   -2.7953885 +1
  H    -5.06085819 +1   -6.4857769 +1   -2.8663218 +1
  H    -5.52002594 +1   -5.1310868 +1   -1.8268633 +1
  C    -6.53230355 +1   -2.8588487 +1   -3.9240634 +1
  H    -6.37047908 +1   -2.4202528 +1   -2.9303057 +1
  H    -6.40295248 +1   -2.0484055 +1   -4.6639815 +1
  H    -7.59819548 +1   -3.1405190 +1   -3.9650986 +1
 Tv     8.81750544 +1   -0.7551286 +1    6.8946184 +1 
 Tv     3.42423448 +1   -1.2790371 +1   -6.9114380 +1 
 Tv    -3.17034475 +1  -13.2480286 +1    1.1778242 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,2) GNORM=4 PM6-D3H4 THREADS=1
 Dimethylarsino dimethyldithioarsinate (DMSARS01) (PM6-D3H4)

 As    -0.01525744 +1   -0.1002531 +1    0.1501390 +1
 As     3.69155873 +1    0.0811620 +1   -0.0593412 +1
  S     0.40876280 +1    2.0541675 +1    0.1375566 +1
  S     1.81522695 +1   -1.2309091 +1   -0.6124390 +1
  C    -0.33712692 +1   -0.7194936 +1    1.9025327 +1
  H    -1.26646698 +1   -0.2238581 +1    2.3150843 +1
  H     0.50360352 +1   -0.4967549 +1    2.6088646 +1
  H    -0.51540107 +1   -1.8304362 +1    1.9238622 +1
  C    -1.39404183 +1   -0.6440016 +1   -1.0034298 +1
  H    -1.50396802 +1   -1.7647114 +1   -1.0203603 +1
  H    -1.22770159 +1   -0.3077910 +1   -2.0671222 +1
  H    -2.37580724 +1   -0.2054149 +1   -0.6599681 +1
  C     3.94948570 +1    1.1838648 +1   -1.6287695 +1
  H     5.01663147 +1    1.5009645 +1   -1.6995572 +1
  H     3.31320135 +1    2.1073541 +1   -1.5442509 +1
  H     3.67494862 +1    0.6760181 +1   -2.5811398 +1
  C     4.95176120 +1   -1.3675404 +1   -0.3097214 +1
  H     5.04217167 +1   -1.6963690 +1   -1.3662525 +1
  H     4.64716903 +1   -2.2503530 +1    0.3091495 +1
  H     5.96724448 +1   -1.0474193 +1    0.0527682 +1
 As    -0.38446876 +1    2.0831575 +1   -4.9288387 +1
 As    -4.09325604 +1    1.9102783 +1   -4.7131433 +1
  S    -0.81145145 +1   -0.0686192 +1   -4.9046164 +1
  S    -2.21130880 +1    3.2250172 +1   -4.1667091 +1
  C    -0.06847716 +1    2.6960172 +1   -6.6825437 +1
  H     0.84482722 +1    2.1824919 +1   -7.1106614 +1
  H    -0.92058059 +1    2.4948681 +1   -7.3807230 +1
  H     0.14251689 +1    3.8025068 +1   -6.7062505 +1
  C     1.00474901 +1    2.6281771 +1   -3.7849118 +1
  H     1.16634255 +1    3.7410217 +1   -3.8261255 +1
  H     0.81431373 +1    2.3469814 +1   -2.7097978 +1
  H     1.97553863 +1    2.1390308 +1   -4.0966295 +1
  C    -4.36328594 +1    0.7955471 +1   -3.1506326 +1
  H    -5.43911536 +1    0.5121994 +1   -3.0614475 +1
  H    -3.75577164 +1   -0.1453889 +1   -3.2537177 +1
  H    -4.05954921 +1    1.2871265 +1   -2.1975014 +1
  C    -5.35561373 +1    3.3545970 +1   -4.4483276 +1
  H    -5.41642980 +1    3.7024389 +1   -3.3935961 +1
  H    -5.07203127 +1    4.2282474 +1   -5.0909293 +1
  H    -6.38385093 +1    3.0272176 +1   -4.7655831 +1
 As    -1.30505324 +1   -6.3134928 +1    0.6237915 +1
 As     2.40634644 +1   -6.1429941 +1    0.4064094 +1
  S    -0.87627384 +1   -4.1617779 +1    0.5997951 +1
  S     0.52238773 +1   -7.4529485 +1   -0.1356128 +1
  C    -1.62085071 +1   -6.9280862 +1    2.3766826 +1
  H    -2.53599214 +1   -6.4178417 +1    2.8027848 +1
  H    -0.76993858 +1   -6.7229492 +1    3.0751115 +1
  H    -1.82682486 +1   -8.0352193 +1    2.4003374 +1
  C    -2.69270611 +1   -6.8597475 +1   -0.5218692 +1
  H    -2.85345586 +1   -7.9724479 +1   -0.4808998 +1
  H    -2.50189668 +1   -6.5785607 +1   -1.5962332 +1
  H    -3.66323991 +1   -6.3702939 +1   -0.2110986 +1
  C     2.67338808 +1   -5.0298048 +1   -1.1568104 +1
  H     3.74749088 +1   -4.7415132 +1   -1.2417693 +1
  H     2.06250707 +1   -4.0906312 +1   -1.0541202 +1
  H     2.37162715 +1   -5.5195357 +1   -2.1107214 +1
  C     3.66614920 +1   -7.5900949 +1    0.1416191 +1
  H     3.73210938 +1   -7.9322787 +1   -0.9139525 +1
  H     3.37941719 +1   -8.4655449 +1    0.7792175 +1
  H     4.69129349 +1   -7.2604617 +1    0.4654050 +1
 As    -1.67484493 +1   -4.1284724 +1   -4.4556101 +1
 As    -5.37998041 +1   -4.3162048 +1   -4.2503875 +1
  S    -2.09704167 +1   -6.2835311 +1   -4.4449500 +1
  S    -3.50736801 +1   -2.9945910 +1   -3.7015193 +1
  C    -1.35209991 +1   -3.5126976 +1   -6.2061827 +1
  H    -0.42507397 +1   -4.0112265 +1   -6.6229304 +1
  H    -2.19401989 +1   -3.7328879 +1   -6.9120073 +1
  H    -1.17064694 +1   -2.4016947 +1   -6.2292425 +1
  C    -0.29252056 +1   -3.5870470 +1   -3.3016808 +1
  H    -0.18128681 +1   -2.4669597 +1   -3.2870102 +1
  H    -0.45926378 +1   -3.9225014 +1   -2.2374871 +1
  H     0.68916376 +1   -4.0273219 +1   -3.6459681 +1
  C    -5.63926845 +1   -5.4190931 +1   -2.6796771 +1
  H    -6.70807529 +1   -5.7321341 +1   -2.6020189 +1
  H    -5.00563082 +1   -6.3443178 +1   -2.7646053 +1
  H    -5.36013574 +1   -4.9075925 +1   -1.7308611 +1
  C    -6.64197554 +1   -2.8686684 +1   -3.9961939 +1
  H    -6.72645762 +1   -2.5331901 +1   -2.9416810 +1
  H    -6.33871306 +1   -1.9877024 +1   -4.6179189 +1
  H    -7.66049175 +1   -3.1870022 +1   -4.3514761 +1
 Tv     8.76161119 +1   -0.3716262 +1    6.7372651 +1 
 Tv     2.86068186 +1   -0.7927214 +1   -6.4866349 +1 
 Tv    -2.92141230 +1  -12.5550068 +1    1.2118324 +1