SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 01:41:04 2021
No. of days remaining = 364
Empirical Formula: C28 H40 O40 Be4 = 112 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetra-aqua-beryllium 4-oxo-4H-pyran-2,6-dicarboxylate (CICXOC)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2476.39790 KCAL/MOL = -10361.24880 KJ/MOL
H.o.F. per unit cell = -619.09947 KCAL, for 4 unit cells, unit cell = C7 H10 O10 Be1
TOTAL ENERGY = -15930.42044 EV
ELECTRONIC ENERGY = -53933026.03428 EV
CORE-CORE REPULSION = 53917095.61384 EV
VOLUME OF UNIT CELL = 1005.815 CUBIC ANGSTROMS
DENSITY = 1.738 GRAMS/CC
A = 5.268 ANGSTROMS
B = 10.096 ANGSTROMS
C = 19.059 ANGSTROMS
ALPHA = 90.325 DEGREES
BETA = 82.869 DEGREES
GAMMA = 89.972 DEGREES
GRADIENT NORM = 10.61129 = 1.00267 PER ATOM
NO. OF FILLED LEVELS = 200
IONIZATION POTENTIAL = 10.455535 EV
HOMO LUMO ENERGIES (EV) = -10.456 -1.321
MOLECULAR WEIGHT = 1052.6487
Pressure required to constrain translation vectors
Tv( 113) Pressure: 0.20 GPa
Tv( 114) Pressure: -0.17 GPa
Tv( 115) Pressure: -0.01 GPa
SCF CALCULATIONS = 139
WALL-CLOCK TIME = 31 MINUTES AND 12.758 SECONDS
COMPUTATION TIME = 30 MINUTES AND 36.975 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetra-aqua-beryllium 4-oxo-4H-pyran-2,6-dicarboxylate (CICXOC)
Be -0.04181722 +1 0.04517811 +1 0.12840871 +1
O -5.36202046 +1 0.71973055 +1 -6.83429797 +1
O -7.43292575 +1 2.16068900 +1 -7.15237513 +1
O -7.34793385 +1 0.59353111 +1 -5.04722439 +1
O -7.72461492 +1 -0.61561510 +1 -7.27116223 +1
H -5.17489944 +1 1.14149990 +1 -7.73586799 +1
H -4.91196474 +1 -0.20184466 +1 -6.87736176 +1
H -7.30074668 +1 2.31341757 +1 -8.16957547 +1
H -8.37471060 +1 2.43404831 +1 -6.95413671 +1
H -7.02339978 +1 -0.32814121 +1 -4.76131600 +1
H -6.71433618 +1 1.22273606 +1 -4.56406232 +1
H -7.78634126 +1 -0.55205836 +1 -8.26710564 +1
H -8.74401571 +1 -0.57803370 +1 -7.01194398 +1
Be -6.98193231 +1 0.69278820 +1 -6.63817624 +1
Be -3.47179254 +1 5.63104258 +1 -5.63257944 +1
O -3.59821892 +1 7.09064881 +1 -6.34555597 +1
O -1.91691734 +1 5.23004362 +1 -5.85240857 +1
O -4.36010732 +1 4.53225234 +1 -6.46043460 +1
O -4.13970777 +1 5.57463620 +1 -4.14486333 +1
H -2.80509455 +1 7.64210225 +1 -6.05010764 +1
H -4.42613777 +1 7.64087232 +1 -6.07418010 +1
H -1.23781975 +1 5.84782785 +1 -5.35660337 +1
H -1.66552107 +1 4.29938869 +1 -5.59888837 +1
H -5.32342349 +1 4.83545412 +1 -6.35552462 +1
H -4.17695352 +1 4.68531185 +1 -7.44650499 +1
H -3.56595300 +1 6.00753404 +1 -3.45267909 +1
H -4.12020618 +1 4.57462557 +1 -3.81177926 +1
Be -3.23472802 +1 -1.49880796 +1 5.11502655 +1
O -4.85424173 +1 -1.50109050 +1 5.29821541 +1
O -2.81997198 +1 -2.99117069 +1 5.58663196 +1
O -2.84806503 +1 -1.38262209 +1 3.52883180 +1
O -2.49363110 +1 -0.19595154 +1 5.75785906 +1
H -5.05962502 +1 -1.93217059 +1 6.18791767 +1
H -5.29204857 +1 -0.56923173 +1 5.34123672 +1
H -2.99485042 +1 -3.20983592 +1 6.58797335 +1
H -1.87716317 +1 -3.26605260 +1 5.41304285 +1
H -3.16080460 +1 -0.45955641 +1 3.24130595 +1
H -3.47235412 +1 -2.00492902 +1 3.02763573 +1
H -2.43551036 +1 -0.26446636 +1 6.75226497 +1
H -1.47159570 +1 -0.23879168 +1 5.49637844 +1
O 0.05537701 +1 -1.42082021 +1 0.83819169 +1
O -1.59898853 +1 0.45680073 +1 0.31284254 +1
O 0.84163708 +1 1.12957987 +1 0.97693771 +1
O 0.62625681 +1 0.11049184 +1 -1.36039566 +1
H -0.73590164 +1 -1.96494376 +1 0.51513426 +1
H 0.87838963 +1 -1.97800471 +1 0.57970873 +1
H -2.25674584 +1 -0.15317769 +1 -0.21469675 +1
H -1.83906075 +1 1.39319928 +1 0.06410666 +1
H 1.80529318 +1 0.81638741 +1 0.87407824 +1
H 0.64699855 +1 0.96042874 +1 1.95872802 +1
H 0.05537857 +1 -0.32153664 +1 -2.05621167 +1
H 0.61143527 +1 1.10638812 +1 -1.69644280 +1
O -12.67012186 +1 -0.32229154 +1 -4.41945679 +1
C -13.71810829 +1 0.38104321 +1 -3.92581593 +1
C -14.23479292 +1 -0.29992706 +1 -2.67519151 +1
O -13.45195515 +1 -1.01893399 +1 -2.03318239 +1
O -15.43115754 +1 -0.09505742 +1 -2.38636802 +1
C -14.20312986 +1 1.51335237 +1 -4.47573650 +1
C -13.58584095 +1 2.01886823 +1 -5.68751673 +1
O -14.00890343 +1 3.01127466 +1 -6.28760183 +1
C -12.42426421 +1 1.29162906 +1 -6.16482097 +1
C -12.03168030 +1 0.18006141 +1 -5.51499357 +1
C -10.82504812 +1 -0.66454631 +1 -5.84990135 +1
O -10.55425422 +1 -1.62537728 +1 -5.09715900 +1
O -10.22003567 +1 -0.35433516 +1 -6.88876694 +1
H -15.06820161 +1 2.03879083 +1 -4.05703387 +1
H -11.88201998 +1 1.67615945 +1 -7.04090636 +1
O -4.75436400 +1 -0.08671798 +1 -3.74524095 +1
C -4.28444567 +1 -1.34755743 +1 -3.90743257 +1
C -5.43546302 +1 -2.29543391 +1 -4.17292337 +1
O -6.51516773 +1 -1.82881033 +1 -4.57249630 +1
O -5.21149715 +1 -3.50297862 +1 -3.95340654 +1
C -2.98105856 +1 -1.68892416 +1 -3.83998420 +1
C -2.00392209 +1 -0.65700419 +1 -3.54602050 +1
O -0.80842242 +1 -0.91071742 +1 -3.36997478 +1
C -2.51404883 +1 0.69942303 +1 -3.46635972 +1
C -3.84026612 +1 0.91027051 +1 -3.56468928 +1
C -4.53586878 +1 2.25149476 +1 -3.51949985 +1
O -5.77151632 +1 2.27866896 +1 -3.70273126 +1
O -3.81404069 +1 3.22641642 +1 -3.25021242 +1
H -2.64374349 +1 -2.72338025 +1 -3.96268958 +1
H -1.80101746 +1 1.52734223 +1 -3.33625154 +1
O 2.41683862 +1 -0.54597864 +1 2.87188021 +1
C 3.44925782 +1 -1.26685254 +1 2.37048682 +1
C 3.96661439 +1 -0.60142798 +1 1.11163593 +1
O 3.22619463 +1 0.19081850 +1 0.50587092 +1
O 5.13354881 +1 -0.89073931 +1 0.77833711 +1
C 3.92870979 +1 -2.39934607 +1 2.92626763 +1
C 3.33070942 +1 -2.87617260 +1 4.15961427 +1
O 3.76478562 +1 -3.85543848 +1 4.77563341 +1
C 2.17534449 +1 -2.13962053 +1 4.63710204 +1
C 1.78493525 +1 -1.03227346 +1 3.97817746 +1
C 0.59061896 +1 -0.17217113 +1 4.31941702 +1
O 0.33017287 +1 0.79891313 +1 3.57768849 +1
O -0.01311820 +1 -0.48393617 +1 5.36000987 +1
H 4.77677644 +1 -2.94365712 +1 2.49817239 +1
H 1.63843866 +1 -2.51125162 +1 5.52189931 +1
O 1.26405171 +1 5.77170277 +1 -1.82374472 +1
C 0.79975000 +1 7.03504587 +1 -1.66604254 +1
C 1.95480812 +1 7.97863960 +1 -1.40291830 +1
O 3.01690997 +1 7.50458823 +1 -0.96610445 +1
O 1.75030395 +1 9.18231265 +1 -1.65645867 +1
C -0.50228317 +1 7.38182397 +1 -1.72705410 +1
C -1.48583990 +1 6.35198055 +1 -2.00331113 +1
O -2.68344803 +1 6.60729609 +1 -2.15799224 +1
C -0.98069599 +1 4.99389979 +1 -2.08865701 +1
C 0.34482139 +1 4.77760756 +1 -1.99515014 +1
C 1.03260928 +1 3.43245021 +1 -2.02693237 +1
O 2.26794986 +1 3.40436409 +1 -1.83477071 +1
O 0.31180074 +1 2.45603105 +1 -2.28765110 +1
H -0.83379031 +1 8.41911742 +1 -1.61063312 +1
H -1.69727267 +1 4.16861315 +1 -2.21463746 +1
Tv 1.70943123 +1 -3.76959726 +1 -3.25898313 +1
Tv 6.66971699 +1 6.45340473 +1 -3.97410316 +1
Tv 13.50050555 +1 -7.07608248 +1 11.44177179 +1