Time stamp: Thu Mar 11 08:55:57 2021 2,4,6-Trimethyl-2,4,6-triarsa-1,3,5-trithiacyclohexane (JEGDAA)

1130 2,4,6-Trimethyl-2,4,6-triarsa-1,3,5-trithiacyclohexane (JEGDAA)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    12.92  10.19   8.86  89.54  70.09  75.25   1056.35  2.302           17.8 calc'd using PM7
                                       PM7:    13.17  10.51   9.08  94.24  66.40  81.82   1128.91  2.154          -13.0 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    14.12   9.87   8.98  98.92  63.63  86.86   1095.95  2.218          -16.3 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 25 2021 @ 11:57:11 Feb 23 2021 @ 00:42:29 ARC file Feb 23 2021 @ 19:11:25
 For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/

  Optimized PM7 data set:
 MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 2,4,6-Trimethyl-2,4,6-triarsa-1,3,5-trithiacyclohexane (JEGDAA)

 As    -0.24366219 +1   -0.3893685 +1    0.0923797 +1
 As     3.53774649 +1    0.0806452 +1   -0.8434472 +1
 As     1.45135795 +1    2.9779173 +1   -0.5840870 +1
  S     1.59782708 +1   -1.5746512 +1    0.0308774 +1
  S     3.51485524 +1    2.1474933 +1    0.1477023 +1
  S     0.16946125 +1    1.6124457 +1    0.8980605 +1
  C    -1.39906892 +1   -1.0216745 +1    1.5377179 +1
  C     4.82174358 +1   -0.7714325 +1    0.3884972 +1
  C     1.26156687 +1    4.4871432 +1    0.7030543 +1
  H    -2.28950698 +1   -0.3743090 +1    1.6701208 +1
  H    -0.90285759 +1   -1.0380862 +1    2.5238086 +1
  H    -1.79261764 +1   -2.0392673 +1    1.3660581 +1
  H     5.78861811 +1   -0.2663402 +1    0.5296709 +1
  H     5.05962884 +1   -1.7991939 +1    0.0582904 +1
  H     4.39459052 +1   -0.8674045 +1    1.4046235 +1
  H     2.21078557 +1    4.9382566 +1    1.0258842 +1
  H     0.74342796 +1    4.2152021 +1    1.6396203 +1
  H     0.64572096 +1    5.2908896 +1    0.2609858 +1
 As    -1.61547969 +1    7.7435315 +1    3.6688789 +1
 As    -5.41903327 +1    7.2894471 +1    4.5469879 +1
 As    -3.32632535 +1    4.3897073 +1    4.3120948 +1
  S    -3.46657549 +1    8.9194713 +1    3.7357212 +1
  S    -5.38220140 +1    5.2196266 +1    3.5603839 +1
  S    -2.01853179 +1    5.7438361 +1    2.8455264 +1
  C    -0.47995303 +1    8.4045755 +1    2.2194997 +1
  C    -6.72616195 +1    8.1339917 +1    3.3303966 +1
  C    -3.15746673 +1    2.8672958 +1    3.0410528 +1
  H     0.40399535 +1    7.7577457 +1    2.0498195 +1
  H    -0.99844551 +1    8.4528462 +1    1.2459155 +1
  H    -0.07607967 +1    9.4151019 +1    2.4119720 +1
  H    -7.68751620 +1    7.6177062 +1    3.1917188 +1
  H    -6.97715502 +1    9.1547721 +1    3.6716347 +1
  H    -6.31000873 +1    8.2476116 +1    2.3121201 +1
  H    -4.11629157 +1    2.4221094 +1    2.7377951 +1
  H    -2.65126995 +1    3.1162530 +1    2.0926179 +1
  H    -2.54517885 +1    2.0645760 +1    3.4908381 +1
 As    -6.86841050 +1    6.7821517 +1    6.6166101 +1
 As   -10.63797572 +1    8.1014890 +1    5.4894514 +1
 As    -9.01966917 +1    4.9730964 +1    4.5418860 +1
  S    -8.37484687 +1    8.1224631 +1    7.0828905 +1
  S   -10.83156767 +1    5.7012578 +1    5.5785741 +1
  S    -7.62674693 +1    4.6009900 +1    6.3910183 +1
  C    -5.63822204 +1    6.6025401 +1    8.1109784 +1
  C   -11.87430096 +1    8.2197044 +1    7.0705610 +1
  C    -9.39025754 +1    3.1600567 +1    3.9772534 +1
  H    -5.16363241 +1    7.5666371 +1    8.3742036 +1
  H    -4.81850323 +1    5.8844813 +1    7.9156281 +1
  H    -6.12484779 +1    6.2502294 +1    9.0391876 +1
  H   -11.63348126 +1    9.1057967 +1    7.6772495 +1
  H   -11.75015062 +1    7.3555194 +1    7.7461817 +1
  H   -12.94230647 +1    8.2651273 +1    6.8240956 +1
  H    -8.70264543 +1    2.8834297 +1    3.1504275 +1
  H   -10.41911219 +1    3.0545756 +1    3.5720432 +1
  H    -9.31188659 +1    2.3621142 +1    4.7324100 +1
 As    -5.07552124 +1    0.8002354 +1    5.8690016 +1
 As    -1.31116986 +1   -0.5153356 +1    7.0237450 +1
 As    -2.90781063 +1    2.6145835 +1    7.9406668 +1
  S    -3.56280932 +1   -0.5413859 +1    5.4268327 +1
  S    -1.09553602 +1    1.8840350 +1    6.9092538 +1
  S    -4.31795052 +1    2.9807397 +1    6.1026942 +1
  C    -6.27063774 +1    0.9680994 +1    4.3439901 +1
  C    -0.05903097 +1   -0.6566680 +1    5.4576744 +1
  C    -2.53159684 +1    4.4348333 +1    8.4775419 +1
  H    -6.73934033 +1    0.0020869 +1    4.0775648 +1
  H    -7.09315059 +1    1.6898776 +1    4.5088745 +1
  H    -5.76001381 +1    1.3064304 +1    3.4235381 +1
  H    -0.28599871 +1   -1.5596945 +1    4.8715760 +1
  H    -0.18622431 +1    0.1881196 +1    4.7594013 +1
  H     1.00712320 +1   -0.6822633 +1    5.7170874 +1
  H    -3.22932391 +1    4.7399778 +1    9.2843436 +1
  H    -1.50962825 +1    4.5366712 +1    8.9004203 +1
  H    -2.58682081 +1    5.2148195 +1    7.7015967 +1
 Tv     1.70353539 +1  -11.8811415 +1   -5.4262502 +1 
 Tv    10.50558753 +1   -0.2948893 +1    0.3130317 +1 
 Tv    -0.39943932 +1    0.0548053 +1   -9.0727253 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 2,4,6-Trimethyl-2,4,6-triarsa-1,3,5-trithiacyclohexane (JEGDAA) (PM6-D3H4)

 As    -0.65062756 +1    0.0541328 +1   -0.0550972 +1
 As     3.18897186 +1   -0.4378940 +1   -0.4626390 +1
 As     1.38653835 +1    3.1401162 +1   -0.3192170 +1
  S     1.31115304 +1   -1.3194049 +1    0.4859705 +1
  S     3.34912904 +1    1.8593312 +1   -0.1143448 +1
  S    -0.36762123 +1    2.1664056 +1    0.8142957 +1
  C    -1.70512249 +1   -0.5829635 +1    1.4293228 +1
  C     4.59564568 +1   -0.9313042 +1    0.7577948 +1
  C     1.80063754 +1    4.3317284 +1    1.1406321 +1
  H    -2.49173266 +1    0.1476496 +1    1.7441581 +1
  H    -1.04351972 +1   -0.7380936 +1    2.3218703 +1
  H    -2.20148231 +1   -1.5503098 +1    1.1750075 +1
  H     5.22006440 +1   -0.0538765 +1    1.0650515 +1
  H     5.26968999 +1   -1.6603661 +1    0.2416160 +1
  H     4.21196386 +1   -1.3918654 +1    1.7030571 +1
  H     2.74070521 +1    4.9073894 +1    0.9583120 +1
  H     1.92975535 +1    3.7684822 +1    2.0984571 +1
  H     0.95366108 +1    5.0549916 +1    1.2787683 +1
 As    -2.15435824 +1    7.3347686 +1    3.6420359 +1
 As    -5.99905658 +1    7.7340685 +1    4.0252938 +1
 As    -4.11054011 +1    4.2111475 +1    3.8696444 +1
  S    -4.13918192 +1    8.6544471 +1    3.0717285 +1
  S    -6.11446099 +1    5.4322669 +1    3.6892065 +1
  S    -2.40358434 +1    5.2545715 +1    2.7042437 +1
  C    -1.05437246 +1    8.0781110 +1    2.2448182 +1
  C    -7.37502219 +1    8.1975801 +1    2.7607114 +1
  C    -4.42365631 +1    3.0068062 +1    2.3981175 +1
  H    -0.16711712 +1    7.4364594 +1    2.0219617 +1
  H    -1.63631845 +1    8.1603621 +1    1.2892784 +1
  H    -0.69794098 +1    9.0959495 +1    2.5384402 +1
  H    -7.84571301 +1    7.2988132 +1    2.2885127 +1
  H    -8.18399643 +1    8.7677962 +1    3.2805273 +1
  H    -6.97469493 +1    8.8157984 +1    1.9171832 +1
  H    -5.33143097 +1    2.3742176 +1    2.5490267 +1
  H    -4.54462457 +1    3.5632783 +1    1.4356586 +1
  H    -3.53086409 +1    2.3341884 +1    2.2934679 +1
 As    -6.69519446 +1    7.5800136 +1    6.9793273 +1
 As   -10.04801347 +1    8.5164593 +1    6.3690506 +1
 As    -8.17103973 +1    5.1801543 +1    5.1407755 +1
  S    -8.49414548 +1    8.4845624 +1    8.0979043 +1
  S   -10.24883417 +1    6.1940332 +1    5.6710066 +1
  S    -7.04786613 +1    5.3053440 +1    7.1743946 +1
  C    -5.29207650 +1    7.8830426 +1    8.2395540 +1
  C   -11.67890001 +1    8.4613412 +1    7.4008174 +1
  C    -8.63155622 +1    3.3237011 +1    5.1183461 +1
  H    -5.18025164 +1    8.9828504 +1    8.4363171 +1
  H    -4.32461210 +1    7.4993256 +1    7.8247677 +1
  H    -5.45353117 +1    7.3884142 +1    9.2288176 +1
  H   -11.85876491 +1    9.4003885 +1    7.9767867 +1
  H   -11.66181633 +1    7.6135166 +1    8.1334316 +1
  H   -12.54106104 +1    8.3065013 +1    6.6998007 +1
  H    -7.73918666 +1    2.6959261 +1    4.8734211 +1
  H    -9.44034506 +1    3.1372936 +1    4.3583513 +1
  H    -9.03975671 +1    2.9625632 +1    6.1014461 +1
 As    -4.44377276 +1    0.0909260 +1    5.7095811 +1
 As    -1.06343932 +1   -0.8397955 +1    6.3267163 +1
 As    -2.88198245 +1    2.4912403 +1    7.5270175 +1
  S    -2.64310741 +1   -0.8304641 +1    4.6157939 +1
  S    -0.79739485 +1    1.4634168 +1    7.0563228 +1
  S    -4.03225945 +1    2.3598045 +1    5.5011868 +1
  C    -5.85036647 +1   -0.2924352 +1    4.4697915 +1
  C     0.50974538 +1   -0.7695209 +1    5.2141010 +1
  C    -2.45492945 +1    4.3587445 +1    7.5308283 +1
  H    -5.94049674 +1   -1.4060410 +1    4.3416572 +1
  H    -6.82078401 +1    0.0942774 +1    4.8764681 +1
  H    -5.71564904 +1    0.1413884 +1    3.4478168 +1
  H     0.66937638 +1   -1.7124108 +1    4.6368173 +1
  H     0.43535695 +1    0.0736792 +1    4.4790386 +1
  H     1.40558812 +1   -0.5903082 +1    5.8626413 +1
  H    -3.34990134 +1    4.9708407 +1    7.8052138 +1
  H    -1.62072000 +1    4.5759938 +1    8.2535031 +1
  H    -2.09109388 +1    4.7136565 +1    6.5276567 +1
 Tv     1.80126858 +1  -13.1184630 +1   -4.8893322 +1 
 Tv     9.82107116 +1    0.9042203 +1   -0.3694715 +1 
 Tv    -1.61185171 +1   -1.2528202 +1   -8.7404582 +1