SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.056M)
                                                       Thu Feb 27 03:44:17 2020
                                                       No. of days remaining = 363

           Empirical Formula: C18 H36 N2 O18 Be2 Na2  =    78 atoms

 MERS=(1,1,1) PL GNORM=4
 Sodium (nitrilotripropionato)-beryllium(ii) trihydrate (YOMHAJ)



     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -1330.65390 KCAL/MOL =   -5567.45590 KJ/MOL
          H.o.F. per unit cell    =       -665.32695 KCAL, for   2 unit cells
          TOTAL ENERGY            =      -8476.75535 EV
          ELECTRONIC ENERGY       =  -32648320.46464 EV
          CORE-CORE REPULSION     =   32639843.70929 EV

          VOLUME OF UNIT CELL     =        666.661 CUBIC ANGSTROMS

          DENSITY                 =          1.575 GRAMS/CC
                              A   =         11.381 ANGSTROMS
                              B   =          6.116 ANGSTROMS
                              C   =         11.357 ANGSTROMS
                            ALPHA =         90.552 DEGREES
                            BETA  =         57.508 DEGREES
                            GAMMA =         90.225 DEGREES


          GRADIENT NORM           =          6.93561 = 0.78530 PER ATOM
          NO. OF FILLED LEVELS    =        116
          IONIZATION POTENTIAL    =         11.098773 EV
          HOMO LUMO ENERGIES (EV) =        -11.099  0.737
          MOLECULAR WEIGHT        =        632.4889
           Pressure required to constrain translation vectors
           Tv(  79)  Pressure:   0.01 GPa
           Tv(  80)  Pressure:   0.07 GPa
           Tv(  81)  Pressure:   0.05 GPa
          SCF CALCULATIONS        =         92
          WALL-CLOCK TIME         = 12 MINUTES AND 28.553 SECONDS
          COMPUTATION TIME        = 17 MINUTES AND 41.850 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) PL GNORM=4
 Sodium (nitrilotripropionato)-beryllium(ii) trihydrate (YOMHAJ)

 Be     0.06039217 +1  -0.07908485 +1  -0.15180889 +1
 Na    -5.01351345 +1   2.26922214 +1  -3.77516320 +1
 Na    -5.89604735 +1   4.57502223 +1  -1.96427065 +1
  O    -5.09564393 +1   4.75544379 +1  -4.40085723 +1
  H    -4.37902039 +1   5.41292155 +1  -4.37169586 +1
  H    -5.44678716 +1   4.74369707 +1  -5.31990306 +1
  O    -2.68141213 +1   1.94070907 +1  -4.83173003 +1
  H    -2.06677458 +1   1.96218138 +1  -4.07420708 +1
  H    -2.15259544 +1   2.16070449 +1  -5.63293245 +1
  O    -3.95747740 +1   2.86318270 +1  -1.54471443 +1
  H    -4.16408226 +1   2.55410708 +1  -0.64395969 +1
  H    -2.99974620 +1   2.69056355 +1  -1.68549210 +1
  O    -4.97400425 +1  -0.26230358 +1  -3.23932033 +1
  H    -5.87780093 +1  -0.45157230 +1  -2.93106321 +1
  H    -4.37602724 +1  -0.94981319 +1  -2.86088399 +1
  O    -7.28575491 +1   2.53237311 +1  -2.74845621 +1
  H    -8.08202081 +1   2.95215681 +1  -3.12790136 +1
  H    -7.54484628 +1   1.60406180 +1  -2.53307490 +1
  O    -6.07770720 +1   1.54747523 +1  -6.03008884 +1
  H    -6.12482187 +1   2.38707436 +1  -6.52183498 +1
  H    -6.76441839 +1   0.96325610 +1  -6.42746519 +1
  N     0.54897338 +1  -1.38789771 +1  -1.17801602 +1
  C     0.03124059 +1  -1.11476899 +1  -2.55627222 +1
  C     0.04698716 +1   0.39047035 +1  -2.82381072 +1
  C    -0.95890727 +1   1.12624293 +1  -1.96959085 +1
  O    -1.21148193 +1   0.72253158 +1  -0.77891949 +1
  O    -1.53695580 +1   2.12702423 +1  -2.41885472 +1
  H    -1.01306079 +1  -1.50599197 +1  -2.64415431 +1
  H     0.62671001 +1  -1.67283026 +1  -3.32207147 +1
  H    -0.14108087 +1   0.58889927 +1  -3.90449350 +1
  H     1.05950405 +1   0.82574491 +1  -2.63419836 +1
  O     1.28602878 +1   0.96142375 +1   0.12247219 +1
  O    -0.43996134 +1  -0.59349660 +1   1.31090835 +1
  C     2.04440392 +1  -1.44566180 +1  -1.16962057 +1
  C    -0.02978370 +1  -2.65217684 +1  -0.62106947 +1
  C     2.31137129 +1   0.34632108 +1   0.58818494 +1
  C    -1.32438469 +1  -1.51357520 +1   1.21181352 +1
  C     2.57079509 +1  -1.09658459 +1   0.22046861 +1
  H     2.44745022 +1  -0.72041677 +1  -1.92023949 +1
  H     2.40694936 +1  -2.45131047 +1  -1.50115472 +1
  C    -1.40922602 +1  -2.37056517 +1  -0.02904593 +1
  H     0.64983789 +1  -3.05113729 +1   0.17427612 +1
  H    -0.07410346 +1  -3.44969815 +1  -1.40511410 +1
  O     3.10552082 +1   0.92687318 +1   1.34458239 +1
  O    -2.12796211 +1  -1.69817755 +1   2.13997686 +1
  H     3.65974232 +1  -1.31862710 +1   0.27819411 +1
  H     2.11792958 +1  -1.75084760 +1   1.00739095 +1
  H    -1.93582651 +1  -3.32654548 +1   0.19343679 +1
  H    -2.07141149 +1  -1.85529778 +1  -0.76931339 +1
 Be   -10.47974792 +1   5.34961280 +1  -6.71673588 +1
  N    -9.93100712 +1   4.10657010 +1  -7.78545667 +1
  C    -9.12181802 +1   4.74602830 +1  -8.87139931 +1
  C    -8.30542701 +1   5.89879442 +1  -8.29691204 +1
  C    -9.17868312 +1   7.05590438 +1  -7.86387043 +1
  O   -10.29684124 +1   6.87259899 +1  -7.27086366 +1
  O    -8.78184788 +1   8.21402022 +1  -8.07859077 +1
  H    -9.80358785 +1   5.12549466 +1  -9.67243368 +1
  H    -8.46469298 +1   3.99070065 +1  -9.37420623 +1
  H    -7.55459038 +1   6.23804532 +1  -9.05028401 +1
  H    -7.68545560 +1   5.56496432 +1  -7.42938612 +1
  O    -9.64075701 +1   5.37842918 +1  -5.32359916 +1
  O   -12.06860438 +1   5.19769146 +1  -6.37729649 +1
  C    -9.10183265 +1   3.13507501 +1  -7.00304515 +1
  C   -11.13269954 +1   3.42539330 +1  -8.36067339 +1
  C    -9.50242303 +1   4.22840396 +1  -4.78098666 +1
  C   -12.78004943 +1   5.09578571 +1  -7.43861612 +1
  C    -9.67239386 +1   2.96955498 +1  -5.59625556 +1
  H    -8.05004372 +1   3.51269729 +1  -6.94055280 +1
  H    -9.03703768 +1   2.15304929 +1  -7.53731957 +1
  C   -12.22010100 +1   4.44666124 +1  -8.68192884 +1
  H   -11.52140352 +1   2.68566680 +1  -7.61647745 +1
  H   -10.85644339 +1   2.82916958 +1  -9.26742056 +1
  O    -9.24495797 +1   4.15549317 +1  -3.56939670 +1
  O   -13.94713296 +1   5.51674364 +1  -7.44504073 +1
  H    -9.18490792 +1   2.10710339 +1  -5.08353853 +1
  H   -10.75665916 +1   2.69801207 +1  -5.62305837 +1
  H   -13.03811224 +1   3.95531834 +1  -9.25794791 +1
  H   -11.85349195 +1   5.24368409 +1  -9.37270975 +1
 Tv    10.65671501 +1   1.04288036 +1   3.85525021 +1
 Tv    -1.79068385 +1   4.57548593 +1   3.64126157 +1
 Tv     3.83224393 +1  -5.79570167 +1   8.98336231 +1