Time stamp: Thu Mar 11 08:55:57 2021 trans-bis(Acetylacetonato)-dibromo-osmium (RILRUZ)

2168 trans-bis(Acetylacetonato)-dibromo-osmium (RILRUZ)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     8.26   7.62   7.47 117.91  92.78 115.03    358.12  2.542          326.1 calc'd using PM7
                                       PM7:     9.16   7.71   7.47 117.09  87.39 119.79    396.69  2.295         -223.5 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     7.33   7.15   7.76 120.69  91.28 108.85    321.83  2.829         -214.5 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 03:09:25 Feb 25 2021 @ 17:41:31 ARC file Feb 28 2021 @ 16:41:42 
 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
 trans-bis(Acetylacetonato)-dibromo-osmium (RILRUZ)

 Os    -0.02293629 +1   -0.0063076 +1    0.0111738 +1
 Br     2.48692331 +1   -0.2877849 +1    0.5839993 +1
  O     0.29288419 +1    1.9016656 +1   -0.1575131 +1
  O     0.43435365 +1    0.1161545 +1   -1.8762937 +1
  C    -0.31214160 +1    4.1172234 +1   -0.6114157 +1
  H    -1.34725367 +1    4.4559524 +1   -0.8104288 +1
  H     0.34648310 +1    4.8539036 +1   -1.1057755 +1
  H    -0.14021615 +1    4.2325555 +1    0.4762335 +1
  C    -0.08292743 +1    2.7399652 +1   -1.0854847 +1
  C    -0.16360480 +1    2.3131657 +1   -2.4110867 +1
  H    -0.39141630 +1    3.0450896 +1   -3.1900783 +1
  C     0.05695854 +1    0.9835526 +1   -2.7740881 +1
  C    -0.03016357 +1    0.4534655 +1   -4.1481550 +1
  H     0.43969005 +1    1.1105646 +1   -4.8982226 +1
  H    -1.08580949 +1    0.3277326 +1   -4.4626345 +1
  H     0.43624094 +1   -0.5450089 +1   -4.2573717 +1
 Br    -2.53382010 +1    0.2791678 +1   -0.5607808 +1
  O    -0.33433675 +1   -1.9158917 +1    0.1780904 +1
  C     0.05026150 +1   -2.7535729 +1    1.1023682 +1
  C     0.29786008 +1   -4.1263283 +1    0.6257062 +1
  H     1.33542032 +1   -4.4530407 +1    0.8323363 +1
  H    -0.35466608 +1   -4.8716850 +1    1.1148880 +1
  H     0.13532068 +1   -4.2426246 +1   -0.4633782 +1
  C     0.12864515 +1   -2.3290037 +1    2.4298838 +1
  H     0.35920147 +1   -3.0611302 +1    3.2081816 +1
  C    -0.09170843 +1   -0.9995681 +1    2.7920679 +1
  O    -0.47968161 +1   -0.1332224 +1    1.8971337 +1
  C     0.01502242 +1   -0.4656906 +1    4.1629734 +1
  H    -0.43873899 +1   -1.1217584 +1    4.9232068 +1
  H     1.07632519 +1   -0.3357378 +1    4.4573705 +1
  H    -0.45334303 +1    0.5314823 +1    4.2759580 +1
 Tv    -8.79376262 +1    2.0237336 +1    1.5914793 +1 
 Tv     2.20662802 +1   -2.2192025 +1   -7.0493832 +1 
 Tv     1.62420023 +1    7.0067681 +1    2.0262042 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 trans-bis(Acetylacetonato)-dibromo-osmium (RILRUZ) (PM6-D3H4)

 Os     0.00048081 +1    0.0012405 +1    0.0068064 +1
 Br     2.41947290 +1   -0.3287666 +1    0.5859166 +1
  O     0.34174287 +1    1.9985811 +1   -0.1531058 +1
  O     0.49197940 +1    0.0887812 +1   -1.9519257 +1
  C    -0.08696867 +1    4.2306578 +1   -0.8065434 +1
  H    -1.15895810 +1    4.5545531 +1   -0.8804517 +1
  H     0.49135563 +1    4.8324234 +1   -1.5610099 +1
  H     0.30915172 +1    4.4764163 +1    0.2131383 +1
  C     0.01287638 +1    2.7834947 +1   -1.1294364 +1
  C    -0.12606806 +1    2.2918215 +1   -2.4353622 +1
  H    -0.37247309 +1    3.0220854 +1   -3.2182184 +1
  C     0.05283349 +1    0.9576271 +1   -2.8123353 +1
  C    -0.12632777 +1    0.4713019 +1   -4.2042512 +1
  H     0.27452011 +1    1.2063865 +1   -4.9417965 +1
  H    -1.21679827 +1    0.3185578 +1   -4.4132514 +1
  H     0.38903046 +1   -0.5190985 +1   -4.3748832 +1
 Br    -2.41339457 +1    0.3233118 +1   -0.5816127 +1
  O    -0.33474151 +1   -2.0012749 +1    0.1534755 +1
  C    -0.00669582 +1   -2.7891848 +1    1.1274592 +1
  C     0.09063836 +1   -4.2360844 +1    0.8028331 +1
  H     1.16172651 +1   -4.5618856 +1    0.8791073 +1
  H    -0.49016020 +1   -4.8387266 +1    1.5545170 +1
  H    -0.30305318 +1   -4.4802757 +1   -0.2185908 +1
  C     0.13395700 +1   -2.3014647 +1    2.4354758 +1
  H     0.38154668 +1   -3.0332889 +1    3.2159850 +1
  C    -0.05022825 +1   -0.9680808 +1    2.8158337 +1
  O    -0.50163015 +1   -0.1030655 +1    1.9591434 +1
  C     0.13513392 +1   -0.4805612 +1    4.2065419 +1
  H    -0.25482043 +1   -1.2191402 +1    4.9462532 +1
  H     1.22502958 +1   -0.3155488 +1    4.4104717 +1
  H    -0.38980733 +1    0.5042363 +1    4.3816503 +1
 Tv    -7.17484635 +1    1.4542911 +1    0.4017292 +1 
 Tv     1.50711190 +1   -2.3916276 +1   -6.5636462 +1 
 Tv     1.76488102 +1    7.2631833 +1    2.0689842 +1