SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.055M) Wed Feb 24 20:53:17 2021 No. of days remaining = 365 Empirical Formula: C18 H36 N2 O18 Be2 Na2 = 78 atoms MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Sodium (nitrilotripropionato)-beryllium(ii) trihydrate (YOMHAJ) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -1347.09698 KCAL/MOL = -5636.25375 KJ/MOL H.o.F. per unit cell = -673.54849 KCAL, for 2 unit cells, unit cell = C9 H18 N1 O9 Be1 Na1 TOTAL ENERGY = -8476.78174 EV ELECTRONIC ENERGY = -30657709.81662 EV CORE-CORE REPULSION = 30649233.03488 EV VOLUME OF UNIT CELL = 666.759 CUBIC ANGSTROMS DENSITY = 1.575 GRAMS/CC A = 11.408 ANGSTROMS B = 6.103 ANGSTROMS C = 11.336 ANGSTROMS ALPHA = 90.607 DEGREES BETA = 57.661 DEGREES GAMMA = 90.068 DEGREES GRADIENT NORM = 3.67561 = 0.41618 PER ATOM NO. OF FILLED LEVELS = 116 IONIZATION POTENTIAL = 11.095846 EV HOMO LUMO ENERGIES (EV) = -11.096 0.733 MOLECULAR WEIGHT = 632.4889 Pressure required to constrain translation vectors Tv( 79) Pressure: 0.06 GPa Tv( 80) Pressure: -0.05 GPa Tv( 81) Pressure: 0.00 GPa SCF CALCULATIONS = 29 WALL-CLOCK TIME = 4 MINUTES AND 18.391 SECONDS COMPUTATION TIME = 4 MINUTES AND 9.590 SECONDS FINAL GEOMETRY OBTAINED MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Sodium (nitrilotripropionato)-beryllium(ii) trihydrate (YOMHAJ) Be 0.06107827 +1 -0.07685325 +1 -0.14919372 +1 Na -5.00866010 +1 2.28300737 +1 -3.77649021 +1 Na -5.89135055 +1 4.56499363 +1 -1.95036510 +1 O -5.08978321 +1 4.76675139 +1 -4.38147552 +1 H -4.36400223 +1 5.41395933 +1 -4.35507086 +1 H -5.44240476 +1 4.75633019 +1 -5.30174288 +1 O -2.68373237 +1 1.93291991 +1 -4.82616659 +1 H -2.06636341 +1 1.95442768 +1 -4.07217165 +1 H -2.15829379 +1 2.15203898 +1 -5.63255930 +1 O -3.94598715 +1 2.87725769 +1 -1.54268643 +1 H -4.15433307 +1 2.55645511 +1 -0.64649415 +1 H -2.98784132 +1 2.70542765 +1 -1.68452408 +1 O -4.97289964 +1 -0.24110377 +1 -3.20629121 +1 H -5.88037582 +1 -0.44402886 +1 -2.92201692 +1 H -4.37828947 +1 -0.92438471 +1 -2.81926553 +1 O -7.29342537 +1 2.52454086 +1 -2.75308397 +1 H -8.08730037 +1 2.94026217 +1 -3.13763448 +1 H -7.54805711 +1 1.59536379 +1 -2.53553623 +1 O -6.08659118 +1 1.55137237 +1 -6.03167671 +1 H -6.13374730 +1 2.39284794 +1 -6.51763421 +1 H -6.77034839 +1 0.96481572 +1 -6.43065761 +1 N 0.54796758 +1 -1.38422914 +1 -1.18027199 +1 C 0.02641995 +1 -1.11064154 +1 -2.55618883 +1 C 0.04707568 +1 0.39377057 +1 -2.82372476 +1 C -0.95748908 +1 1.13013553 +1 -1.96822229 +1 O -1.21135384 +1 0.72528963 +1 -0.77819459 +1 O -1.52894661 +1 2.13402201 +1 -2.41793219 +1 H -1.02057606 +1 -1.49680792 +1 -2.64007218 +1 H 0.61538110 +1 -1.67056111 +1 -3.32509520 +1 H -0.14118044 +1 0.59539335 +1 -3.90425943 +1 H 1.06053794 +1 0.82663274 +1 -2.63221988 +1 O 1.29005497 +1 0.96246021 +1 0.12325317 +1 O -0.44654086 +1 -0.59758431 +1 1.30941660 +1 C 2.04322458 +1 -1.44511973 +1 -1.17113101 +1 C -0.03082345 +1 -2.65003674 +1 -0.62706801 +1 C 2.31710591 +1 0.34458898 +1 0.58345401 +1 C -1.33016332 +1 -1.51736725 +1 1.20236839 +1 C 2.56802451 +1 -1.10037838 +1 0.22057695 +1 H 2.44599803 +1 -0.71785803 +1 -1.91931606 +1 H 2.40542657 +1 -2.45131454 +1 -1.50287370 +1 C -1.41304785 +1 -2.37025560 +1 -0.04152928 +1 H 0.64643341 +1 -3.04939600 +1 0.16966727 +1 H -0.07256049 +1 -3.44660194 +1 -1.41173289 +1 O 3.12138560 +1 0.92483199 +1 1.33002489 +1 O -2.13726217 +1 -1.70861188 +1 2.12583576 +1 H 3.65661642 +1 -1.32707283 +1 0.28222858 +1 H 2.11095208 +1 -1.75170562 +1 1.00638796 +1 H -1.93981017 +1 -3.32729564 +1 0.17762355 +1 H -2.07241734 +1 -1.85199787 +1 -0.78238881 +1 Be -10.48188632 +1 5.35174359 +1 -6.71942746 +1 N -9.92623652 +1 4.10324615 +1 -7.78636942 +1 C -9.11398168 +1 4.74039666 +1 -8.87259552 +1 C -8.29275389 +1 5.89270320 +1 -8.29857593 +1 C -9.17674219 +1 7.04885091 +1 -7.89181509 +1 O -10.32701574 +1 6.83837220 +1 -7.37497613 +1 O -8.77119963 +1 8.21191545 +1 -8.05285637 +1 H -9.79847030 +1 5.12302319 +1 -9.67093921 +1 H -8.45939772 +1 3.98546409 +1 -9.37595104 +1 H -7.52761986 +1 6.22367782 +1 -9.03911900 +1 H -7.69313537 +1 5.56713770 +1 -7.41359191 +1 O -9.63656866 +1 5.39155858 +1 -5.32846891 +1 O -12.06356787 +1 5.18303917 +1 -6.35987321 +1 C -9.09900730 +1 3.13268882 +1 -7.00349514 +1 C -11.13016692 +1 3.42376602 +1 -8.36131659 +1 C -9.49915634 +1 4.24068670 +1 -4.78328611 +1 C -12.77770706 +1 5.08562032 +1 -7.42091497 +1 C -9.66976215 +1 2.97931596 +1 -5.59590987 +1 H -8.04477572 +1 3.50259060 +1 -6.94812985 +1 H -9.04189152 +1 2.14506458 +1 -7.52826680 +1 C -12.21798602 +1 4.44901506 +1 -8.67093624 +1 H -11.51587407 +1 2.67743380 +1 -7.62121469 +1 H -10.85688623 +1 2.83403646 +1 -9.27367582 +1 O -9.24510740 +1 4.16305187 +1 -3.57161055 +1 O -13.94698057 +1 5.50216107 +1 -7.42436501 +1 H -9.18792491 +1 2.11588724 +1 -5.07933736 +1 H -10.75522895 +1 2.71401273 +1 -5.62303612 +1 H -13.03625753 +1 3.96655649 +1 -9.25354867 +1 H -11.84514578 +1 5.25573400 +1 -9.34889017 +1 Tv 10.68740680 +1 1.04958811 +1 3.84843723 +1 Tv -1.76802141 +1 4.56563721 +1 3.64322364 +1 Tv 3.82263162 +1 -5.81912283 +1 8.94634543 +1