Time stamp: Sun Jul 12 08:52:02 2020 1-Fluoro-2,8,9-trioxa-5-aza-1-germatricycloundecane (GAQMEQ01)

1099 1-Fluoro-2,8,9-trioxa-5-aza-1-germatricycloundecane (GAQMEQ01)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     8.03   7.29   7.19  90.00  86.25  90.00    419.82  1.881         -110.1 calc'd using PM7
                                       PM7:     7.77   7.32   7.14  90.76  83.61  91.33    403.54  1.957         -245.1 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     8.11   7.40   6.99  92.75  87.64  88.08    418.20  1.888         -240.1 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 28 2020 @ 08:39:05 Feb 20 2020 @ 22:42:27 ARC file May 22 2020 @ 16:08:40
 For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/

  Optimized PM7 data set:
 MERS=(1,1,1) GNORM=4
 1-Fluoro-2,8,9-trioxa-5-aza-1-germatricycloundecane (GAQMEQ01)

 Ge    -0.01412911 +1    0.0077903 +1    0.0508133 +1
  F    -6.00244858 +1   -5.1977121 +1   -0.9711940 +1
  O    -7.17526285 +1   -3.2086418 +1   -0.8628803 +1
  O    -4.19635523 +1   -3.7272667 +1   -1.0314075 +1
  O    -5.98709031 +1   -4.6323038 +1   -3.2364836 +1
  N    -5.54326920 +1   -2.1046766 +1   -2.6271649 +1
  C    -7.28540072 +1   -1.8329731 +1   -0.9469434 +1
  H    -6.71002495 +1   -1.3739075 +1   -0.1157125 +1
  H    -8.36504060 +1   -1.6160752 +1   -0.8286784 +1
  C    -6.76833359 +1   -1.3284465 +1   -2.3195047 +1
  H    -7.54548481 +1   -1.5015265 +1   -3.1033972 +1
  H    -6.58820859 +1   -0.2328629 +1   -2.2866012 +1
  C    -3.42331238 +1   -2.7289014 +1   -1.5948652 +1
  H    -2.87329381 +1   -3.1466617 +1   -2.4655999 +1
  H    -2.70869137 +1   -2.4188814 +1   -0.8022433 +1
  C    -4.31055026 +1   -1.5309548 +1   -2.0305653 +1
  H    -4.56475679 +1   -0.9042309 +1   -1.1462190 +1
  H    -3.75402903 +1   -0.8883045 +1   -2.7447673 +1
  C    -6.12905406 +1   -3.7765484 +1   -4.3128691 +1
  H    -7.21207354 +1   -3.6073701 +1   -4.4871565 +1
  H    -5.68503057 +1   -4.3111157 +1   -5.1789886 +1
  C    -5.39689913 +1   -2.4311635 +1   -4.0655261 +1
  H    -4.31514337 +1   -2.5366603 +1   -4.3310129 +1
  H    -5.80980842 +1   -1.6398449 +1   -4.7256997 +1
 Ge    -5.80899628 +1   -3.9584952 +1   -1.6442607 +1
  F    -0.27192383 +1   -1.2493476 +1    0.6627512 +1
  O     1.38129966 +1   -0.5606570 +1   -0.8227903 +1
  O    -1.54356517 +1    0.0672784 +1   -0.7821143 +1
  O     0.15895596 +1    0.8433808 +1    1.5669949 +1
  N     0.37144900 +1    1.8926040 +1   -0.8356178 +1
  C     1.87935889 +1    0.2509233 +1   -1.8272362 +1
  H     1.35258063 +1    0.0192887 +1   -2.7777528 +1
  H     2.95143615 +1   -0.0126325 +1   -1.9150625 +1
  C     1.71283852 +1    1.7446915 +1   -1.4481059 +1
  H     2.50404708 +1    2.0339794 +1   -0.7127850 +1
  H     1.85498013 +1    2.3902972 +1   -2.3385545 +1
  C    -1.94258741 +1    1.2816646 +1   -1.3069051 +1
  H    -2.48292617 +1    1.8507462 +1   -0.5210850 +1
  H    -2.62721449 +1    1.0389358 +1   -2.1474980 +1
  C    -0.71809452 +1    2.0840068 +1   -1.8239229 +1
  H    -0.40643135 +1    1.6970802 +1   -2.8199963 +1
  H    -0.99662931 +1    3.1524826 +1   -1.9524432 +1
  C     0.70634488 +1    2.1130105 +1    1.5710215 +1
  H     1.80719626 +1    2.0195663 +1    1.6800625 +1
  H     0.27815499 +1    2.6199894 +1    2.4602418 +1
  C     0.34162676 +1    2.8773001 +1    0.2709781 +1
  H    -0.67592435 +1    3.3282799 +1    0.3619819 +1
  H     1.04641043 +1    3.7216183 +1    0.1102499 +1
 Tv     7.50815323 +1   -1.8961532 +1   -0.6316714 +1 
 Tv     1.12549016 +1    6.3226465 +1   -3.5060081 +1 
 Tv     2.08446685 +1    2.9401718 +1    6.1697185 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) GNORM=4 RELSCF=1 PM6-D3H4 THREADS=1
 1-Fluoro-2,8,9-trioxa-5-aza-1-germatricycloundecane (GAQMEQ01) (PM6-D3H4)

 Ge    -0.05395549 +1    0.0107524 +1    0.0413460 +1
  F    -6.00827739 +1   -5.4660209 +1   -0.9125888 +1
  O    -7.11725996 +1   -3.2180639 +1   -0.7281785 +1
  O    -4.05859069 +1   -3.8105360 +1   -1.1246109 +1
  O    -6.09740805 +1   -4.6501777 +1   -3.3070762 +1
  N    -5.53674089 +1   -2.1508000 +1   -2.6005603 +1
  C    -7.31047838 +1   -1.8181410 +1   -0.8961472 +1
  H    -6.77280990 +1   -1.2995130 +1   -0.0635855 +1
  H    -8.41089019 +1   -1.6625288 +1   -0.8371741 +1
  C    -6.77133764 +1   -1.3409967 +1   -2.2702258 +1
  H    -7.56027133 +1   -1.4835949 +1   -3.0615574 +1
  H    -6.54190832 +1   -0.2453924 +1   -2.2190061 +1
  C    -3.32708137 +1   -2.6878954 +1   -1.6036230 +1
  H    -2.70508615 +1   -3.0369702 +1   -2.4633089 +1
  H    -2.69478782 +1   -2.3518546 +1   -0.7428050 +1
  C    -4.27489168 +1   -1.5338968 +1   -2.0379794 +1
  H    -4.52917988 +1   -0.8909381 +1   -1.1502632 +1
  H    -3.74456363 +1   -0.8946701 +1   -2.7949979 +1
  C    -6.13949846 +1   -3.7554600 +1   -4.4056400 +1
  H    -7.21451872 +1   -3.5748988 +1   -4.6490371 +1
  H    -5.60817121 +1   -4.2844261 +1   -5.2321482 +1
  C    -5.42400670 +1   -2.4054934 +1   -4.0888325 +1
  H    -4.33958285 +1   -2.4771916 +1   -4.3855393 +1
  H    -5.89469645 +1   -1.5788321 +1   -4.6879749 +1
 Ge    -5.77258005 +1   -3.9488101 +1   -1.6788189 +1
  F    -0.38687772 +1   -1.5003108 +1    0.7898786 +1
  O     1.31399633 +1   -0.6786969 +1   -0.9157128 +1
  O    -1.70996180 +1    0.1198601 +1   -0.6618047 +1
  O     0.31738200 +1    0.7617557 +1    1.6340352 +1
  N     0.34927305 +1    1.8072738 +1   -0.8129642 +1
  C     1.92525188 +1    0.1955982 +1   -1.8569773 +1
  H     1.48571012 +1   -0.0222579 +1   -2.8614238 +1
  H     3.01212170 +1   -0.0485537 +1   -1.8258518 +1
  C     1.70208320 +1    1.6831438 +1   -1.4779401 +1
  H     2.51671387 +1    2.0056052 +1   -0.7657982 +1
  H     1.77226210 +1    2.3159846 +1   -2.4018664 +1
  C    -2.03325784 +1    1.3323337 +1   -1.3313308 +1
  H    -2.61275583 +1    1.9694591 +1   -0.6150337 +1
  H    -2.65180348 +1    1.0279394 +1   -2.2124596 +1
  C    -0.75293805 +1    2.0728713 +1   -1.8158505 +1
  H    -0.44176034 +1    1.6874071 +1   -2.8262923 +1
  H    -0.97429583 +1    3.1682776 +1   -1.9153063 +1
  C     0.72503805 +1    2.1204826 +1    1.6273812 +1
  H     1.83155186 +1    2.1343045 +1    1.7864312 +1
  H     0.16875062 +1    2.5886297 +1    2.4781638 +1
  C     0.35648853 +1    2.8390742 +1    0.2967994 +1
  H    -0.66939524 +1    3.2974331 +1    0.3941033 +1
  H     1.09162071 +1    3.6625535 +1    0.0951000 +1
 Tv     7.88032635 +1   -1.7061409 +1   -0.8531162 +1 
 Tv     1.31560165 +1    6.5211244 +1   -3.2409557 +1 
 Tv     1.51973108 +1    2.4730030 +1    6.3572641 +1