SUMMARY OF  PM7 CALCULATION, Site No: 31033

                                                       MOPAC2016 (Version: 20.015M)
                                                       Sat Mar  7 18:31:19 2020
                                                       No. of days remaining = 314

           Empirical Formula: C40 H96  =   136 atoms

 MERS=(1,1,1) GNORM=4 PRECISE
 Neopentane (ZZZWGY01)



     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       -363.48863 KCAL/MOL =   -1520.83642 KJ/MOL
          H.o.F. per unit cell    =        -45.43608 KCAL, for   8 unit cells
          TOTAL ENERGY            =      -6216.18598 EV
          ELECTRONIC ENERGY       =  -16199219.38449 EV
          CORE-CORE REPULSION     =   16193003.19851 EV

          VOLUME OF UNIT CELL     =        974.951 CUBIC ANGSTROMS

          DENSITY                 =          0.983 GRAMS/CC
                              A   =          9.937 ANGSTROMS
                              B   =          9.897 ANGSTROMS
                              C   =          9.915 ANGSTROMS
                            ALPHA =         90.107 DEGREES
                            BETA  =         90.352 DEGREES
                            GAMMA =         90.210 DEGREES


          GRADIENT NORM           =          3.04647 = 0.26123 PER ATOM
          NO. OF FILLED LEVELS    =        128
          IONIZATION POTENTIAL    =         11.771751 EV
          HOMO LUMO ENERGIES (EV) =        -11.772  3.348
          MOLECULAR WEIGHT        =        577.1984
          SCF CALCULATIONS        =         57
          WALL-CLOCK TIME         =  6 MINUTES AND 49.625 SECONDS
          COMPUTATION TIME        = 18 MINUTES AND 47.370 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) GNORM=4 PRECISE
 Neopentane (ZZZWGY01)

  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 XX     9.93656258 +1    0.0000000 +0    0.0000000 +0     1     0     0
 XX     9.89657959 +1   90.2098298 +1    0.0000000 +0     1     2     0
 XX     9.91455936 +1   90.3522693 +1   90.1086628 +1     1     2     3
  C     1.53756719 +1   54.9271111 +1   45.5410791 +1     1     2     3
  C     1.53711668 +1   54.4979944 +1 -137.9528892 +1     1     2     3
  H     1.09522340 +1  111.6411774 +1  177.6517332 +1     6     1     2
  H     1.09564744 +1  111.0591416 +1  -61.8419742 +1     6     1     2
  H     1.09539358 +1  111.3522217 +1  179.3739988 +1     5     1     2
  H     1.09693817 +1  111.2134698 +1   57.3816639 +1     6     1     2
  C     1.53666758 +1  127.6442630 +1  133.6015211 +1     1     2     3
  C     1.53685114 +1  122.7024988 +1  -45.9978646 +1     1     2     3
  H     1.09672224 +1  111.5304014 +1  119.0583980 +1    11     1     2
  H     1.09574582 +1  111.4448805 +1 -121.2977831 +1    12     1     2
  H     1.09501476 +1  111.4430656 +1 -120.6685582 +1    11     1     2
  H     1.09477575 +1  111.3818211 +1   -0.9623016 +1    12     1     2
  H     1.09559846 +1  111.2883199 +1  -60.6412005 +1     5     1     2
  H     1.09543307 +1  111.4121634 +1   59.3319340 +1     5     1     2
  H     1.09661932 +1  111.2794771 +1   -0.8101999 +1    11     1     2
  H     1.09606260 +1  111.3087889 +1  118.9437297 +1    12     1     2
  C     4.04648552 +1  114.4342504 +1  159.2839159 +1    13    11     1
  C     1.53736440 +1   53.2501891 +1  135.6248558 +1    21    13    11
  C     1.53552548 +1   68.4410163 +1   -1.8444147 +1    21    13    11
  H     1.09504832 +1  111.5956540 +1 -144.7495551 +1    23    21    13
  H     1.09575188 +1  111.0998164 +1  -24.5960504 +1    23    21    13
  H     1.09529520 +1  111.4273406 +1  137.3202586 +1    22    21    13
  H     1.09650709 +1  111.3104026 +1   94.9282842 +1    23    21    13
  C     1.53710157 +1   92.5417402 +1 -111.9565000 +1    21    13    11
  C     1.53695197 +1  156.3731959 +1   89.2240594 +1    21    13    11
  H     1.09489154 +1  111.5583868 +1  127.9610556 +1    28    21    13
  H     1.09501101 +1  111.5356442 +1 -143.4568660 +1    29    21    13
  H     1.09507644 +1  111.2109935 +1 -111.9462885 +1    28    21    13
  H     1.09524747 +1  111.2150571 +1  -23.2986088 +1    29    21    13
  H     1.09620884 +1  110.8628490 +1 -102.5078787 +1    22    21    13
  H     1.09570086 +1  111.4146007 +1   17.1864891 +1    22    21    13
  H     1.09616944 +1  111.3863165 +1    7.8027899 +1    28    21    13
  H     1.09615039 +1  111.3883162 +1   96.4244650 +1    29    21    13
  C     4.04064754 +1  114.3811204 +1  159.4004101 +1     7     6     1
  C     1.53757321 +1   53.2990571 +1  135.1006421 +1    38     7     6
  C     1.53682675 +1   92.0144253 +1 -112.3016378 +1    38     7     6
  H     1.09501656 +1  111.5531316 +1  128.3722615 +1    40    38     7
  H     1.09529165 +1  111.2099765 +1 -111.5108301 +1    40    38     7
  H     1.09579362 +1  110.9564454 +1 -103.2822593 +1    39    38     7
  H     1.09641084 +1  111.3302337 +1    8.1979249 +1    40    38     7
  C     1.53730915 +1  156.7529101 +1   89.6728730 +1    38     7     6
  C     1.53513810 +1   68.7408027 +1   -1.8972020 +1    38     7     6
  H     1.09498092 +1  111.5266578 +1 -143.0391891 +1    45    38     7
  H     1.09515160 +1  111.5945914 +1 -144.2085752 +1    46    38     7
  H     1.09531611 +1  111.2435633 +1  -22.8195782 +1    45    38     7
  H     1.09579847 +1  111.0752715 +1  -24.0624010 +1    46    38     7
  H     1.09544591 +1  111.5112078 +1   16.3448166 +1    39    38     7
  H     1.09513169 +1  111.3473942 +1  136.5811581 +1    39    38     7
  H     1.09623659 +1  111.3865111 +1   96.9231374 +1    45    38     7
  H     1.09659397 +1  111.3338600 +1   95.6062544 +1    46    38     7
  C     4.02789751 +1  115.1181882 +1  158.2873326 +1    14    12     1
  C     1.53778553 +1   53.6332789 +1  138.4124958 +1    55    14    12
  C     1.53636284 +1  155.9494184 +1   88.9090286 +1    55    14    12
  H     1.09491185 +1  111.5482555 +1 -140.0591195 +1    57    55    14
  H     1.09541563 +1  111.2078370 +1  -19.8555121 +1    57    55    14
  H     1.09549789 +1  111.3454898 +1   17.0325749 +1    56    55    14
  H     1.09633911 +1  111.3471954 +1   99.8572692 +1    57    55    14
  C     1.53602254 +1   67.5586747 +1    0.0326041 +1    55    14    12
  C     1.53681088 +1   93.1851795 +1 -109.9011520 +1    55    14    12
  H     1.09497993 +1  111.5751129 +1 -145.2927833 +1    62    55    14
  H     1.09507608 +1  111.5439055 +1  127.8568106 +1    63    55    14
  H     1.09544893 +1  111.1806818 +1  -25.1297315 +1    62    55    14
  H     1.09541952 +1  111.2431456 +1 -112.0596836 +1    63    55    14
  H     1.09538684 +1  111.2754944 +1  136.9677589 +1    56    55    14
  H     1.09566440 +1  111.1433970 +1 -102.8177662 +1    56    55    14
  H     1.09651753 +1  111.2452937 +1   94.4820833 +1    62    55    14
  H     1.09641819 +1  111.3754943 +1    7.7121523 +1    63    55    14
  C     3.59517785 +1  152.1967722 +1    4.3477105 +1    14    12     1
  C     1.53682036 +1  154.4879053 +1  178.8531248 +1    72    14    12
  C     1.53647580 +1   58.5138512 +1 -114.0380118 +1    72    14    12
  H     1.09512097 +1  111.5367483 +1   23.8153250 +1    74    72    14
  H     1.09522892 +1  111.2430144 +1  -96.3457810 +1    74    72    14
  H     1.09571700 +1  111.3127734 +1 -117.7569695 +1    73    72    14
  H     1.09624083 +1  111.3618497 +1  143.8006043 +1    74    72    14
  C     1.53605332 +1   61.3831255 +1  104.2423093 +1    72    14    12
  C     1.53661713 +1   96.2030712 +1   -4.8492184 +1    72    14    12
  H     1.09514230 +1  111.5273825 +1  -26.1924655 +1    79    72    14
  H     1.09505462 +1  111.5326979 +1    1.1958917 +1    80    72    14
  H     1.09514288 +1  111.2189678 +1 -146.3940010 +1    79    72    14
  H     1.09515872 +1  111.2191757 +1 -118.9616012 +1    80    72    14
  H     1.09568570 +1  111.3386113 +1  122.2226415 +1    73    72    14
  H     1.09567888 +1  111.3631227 +1    2.2245572 +1    73    72    14
  H     1.09629084 +1  111.3411774 +1   93.7258897 +1    79    72    14
  H     1.09613580 +1  111.4103301 +1  121.1314998 +1    80    72    14
  C     3.42477638 +1  137.5421201 +1  130.2720025 +1    43    39    38
  C     1.53622705 +1  113.2615428 +1   -8.8188891 +1    89    43    39
  C     1.53653535 +1   57.9643440 +1   90.0875148 +1    89    43    39
  H     1.09483578 +1  111.5517878 +1   74.6025129 +1    91    89    43
  H     1.09536035 +1  111.2268941 +1  -45.6596813 +1    91    89    43
  H     1.09561150 +1  111.3879445 +1 -111.4388845 +1    90    89    43
  H     1.09622750 +1  111.3666946 +1 -165.3835298 +1    91    89    43
  C     1.53658224 +1   53.4142852 +1 -106.2533875 +1    89    43    39
  C     1.53645334 +1  137.2316291 +1  174.7057749 +1    89    43    39
  H     1.09495891 +1  111.5321415 +1  -74.2157637 +1    96    89    43
  H     1.09505088 +1  111.4962399 +1   -5.0781169 +1    97    89    43
  H     1.09519210 +1  111.1970639 +1  165.5229096 +1    96    89    43
  H     1.09530913 +1  111.2283779 +1 -125.2209685 +1    97    89    43
  H     1.09580613 +1  111.3719304 +1  128.6295529 +1    90    89    43
  H     1.09587213 +1  111.3400727 +1    8.6325877 +1    90    89    43
  H     1.09624326 +1  111.4012520 +1   45.9400690 +1    96    89    43
  H     1.09631655 +1  111.3258112 +1  114.9799300 +1    97    89    43
  C     3.46472628 +1  136.6205792 +1  128.8635678 +1    69    56    55
  C     1.53651027 +1  113.5328642 +1   -6.9074514 +1   106    69    56
  C     1.53636904 +1   53.2794646 +1 -104.0188935 +1   106    69    56
  H     1.09498959 +1  111.5297128 +1  -74.5269518 +1   108   106    69
  H     1.09531658 +1  111.2024860 +1  165.2030995 +1   108   106    69
  H     1.09576223 +1  111.3274920 +1  128.2438782 +1   107   106    69
  H     1.09633583 +1  111.3701824 +1   45.5887852 +1   108   106    69
  C     1.53696417 +1  137.1803126 +1  177.0013384 +1   106    69    56
  C     1.53584747 +1   58.1699970 +1   92.0159390 +1   106    69    56
  H     1.09490333 +1  111.5239747 +1   -5.3686138 +1   113   106    69
  H     1.09508079 +1  111.5036682 +1   73.7340209 +1   114   106    69
  H     1.09536532 +1  111.2371481 +1 -125.5784154 +1   113   106    69
  H     1.09550763 +1  111.1942642 +1  -46.5163132 +1   114   106    69
  H     1.09576200 +1  111.3068018 +1    8.2421402 +1   107   106    69
  H     1.09552901 +1  111.4248114 +1 -111.8250288 +1   107   106    69
  H     1.09630666 +1  111.2886149 +1  114.6787596 +1   113   106    69
  H     1.09640824 +1  111.3717643 +1 -166.3436388 +1   114   106    69
  C     3.44289196 +1  137.0750100 +1  131.8047635 +1    34    22    21
  C     1.53612956 +1  114.7166148 +1  -11.2019735 +1   123    34    22
  C     1.53635781 +1  135.8389856 +1  172.9957699 +1   123    34    22
  H     1.09488179 +1  111.5350254 +1   -5.7900619 +1   125   123    34
  H     1.09542844 +1  111.2091122 +1 -126.0356354 +1   125   123    34
  H     1.09583330 +1  111.2822372 +1    8.5817656 +1   124   123    34
  H     1.09640856 +1  111.2556380 +1  114.2655005 +1   125   123    34
  C     1.53632067 +1   58.1428252 +1   87.0793569 +1   123    34    22
  C     1.53679903 +1   52.8666993 +1 -107.3075360 +1   123    34    22
  H     1.09504820 +1  111.4863662 +1   72.2486868 +1   130   123    34
  H     1.09508435 +1  111.5224944 +1  -73.1027237 +1   131   123    34
  H     1.09525078 +1  111.2830509 +1  -47.9709403 +1   130   123    34
  H     1.09551621 +1  111.1961797 +1  166.6759941 +1   131   123    34
  H     1.09562640 +1  111.4091157 +1 -111.4005063 +1   124   123    34
  H     1.09560047 +1  111.4204291 +1  128.5792869 +1   124   123    34
  H     1.09639555 +1  111.3221640 +1 -167.8491910 +1   130   123    34
  H     1.09631084 +1  111.4390816 +1   47.0123387 +1   131   123    34
 Tv     0.00000000 +0    0.0000000 +0    0.0000000 +0     2     1     3
 Tv     0.00000000 +0    0.0000000 +0    0.0000000 +0     3     1     2
 Tv     0.00000000 +0    0.0000000 +0    0.0000000 +0     4     1     2