SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 22:34:01 2021
No. of days remaining = 364
Empirical Formula: H48 O24 = 72 atoms
MERS=(2,1,1) P=1GP CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ice-XIV
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1815.06938 KCAL/MOL = -7594.25027 KJ/MOL
H.o.F. per unit cell = -75.62789 KCAL, for 24 unit cells, unit cell = H2 O1
TOTAL ENERGY = -7748.30994 EV
ELECTRONIC ENERGY = -25508114.20508 EV
CORE-CORE REPULSION = 25500365.89514 EV
ENERGY DUE TO PRESSURE = 68.77217 KCAL/MOL
PRESSURE = 1.00000 Gp
VOLUME OF UNIT CELL = 238.904 CUBIC ANGSTROMS
DENSITY = 1.503 GRAMS/CC
A = 3.930 ANGSTROMS
B = 7.768 ANGSTROMS
C = 7.826 ANGSTROMS
ALPHA = 90.706 DEGREES
BETA = 89.559 DEGREES
GAMMA = 90.116 DEGREES
VOLUME OF CLUSTER = 477.80844 ANGSTROMS**3 = 287.743 CM**3/MOLE
GRADIENT NORM = 18.60140 = 2.19220 PER ATOM
NO. OF FILLED LEVELS = 96
IONIZATION POTENTIAL = 12.689564 EV
HOMO LUMO ENERGIES (EV) = -12.690 0.162
MOLECULAR WEIGHT = 432.3648
Pressure required to constrain translation vectors
Tv( 73) Pressure: 1.17 GPa
Tv( 74) Pressure: 0.74 GPa
Tv( 75) Pressure: 0.64 GPa
SCF CALCULATIONS = 72
WALL-CLOCK TIME = 14 MINUTES AND 30.633 SECONDS
COMPUTATION TIME = 14 MINUTES AND 24.978 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) P=1GP CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ice-XIV
O 0.00305395 +1 -0.02130715 +1 -0.14351495 +1
H 2.21814355 +1 -2.30617451 +1 0.14844428 +1
H 1.26997628 +1 -3.46191606 +1 -0.19638937 +1
H 0.69747159 +1 -0.41622997 +1 0.41551819 +1
H -0.32853456 +1 -0.72705802 +1 -0.72853013 +1
H -1.73007183 +1 -2.19243230 +1 -0.96253372 +1
O -1.11593010 +1 -1.91110474 +1 -1.67196190 +1
H -0.65478881 +1 -2.70552804 +1 -2.01001820 +1
H -2.19919442 +1 1.65245388 +1 0.64631178 +1
O -1.94149421 +1 1.03198015 +1 1.35527448 +1
H -1.21244086 +1 0.51291499 +1 0.95706605 +1
O 3.98185461 +1 -3.99951346 +1 1.90271961 +1
H 3.28571808 +1 -3.62158845 +1 2.47671319 +1
H 4.24362524 +1 -3.29972226 +1 1.27959960 +1
H -2.28129729 +1 -1.76292836 +1 1.00115699 +1
O -2.89370779 +1 -2.08749091 +1 0.31173816 +1
H -3.36158127 +1 -1.31728435 +1 -0.07111392 +1
H -2.70428448 +1 3.30477234 +1 -1.00782855 +1
O -1.96797238 +1 2.79546634 +1 -0.61057535 +1
H -1.70568768 +1 2.17177389 +1 -1.31392384 +1
H 0.29031139 +1 3.20950983 +1 1.46765812 +1
O -0.02647448 +1 3.90542428 +1 0.85902123 +1
H -0.74414299 +1 3.51734221 +1 0.32863849 +1
H 2.67203738 +1 -0.61478432 +1 1.76846754 +1
O 1.92741056 +1 -1.11759390 +1 1.37548727 +1
H 1.69921682 +1 -1.76162151 +1 2.07743058 +1
O 2.86685564 +1 1.79861132 +1 0.42343863 +1
H 2.27567868 +1 2.15479684 +1 -0.27203187 +1
H 3.33604021 +1 2.56463287 +1 0.82421154 +1
H -4.20660418 +1 0.63075127 +1 -0.51242144 +1
O -3.88872353 +1 -0.08564795 +1 -1.09740227 +1
H -3.18603176 +1 0.29899324 +1 -1.65320692 +1
H 1.65592813 +1 1.71324726 +1 -2.23298477 +1
O 1.05555659 +1 2.02069174 +1 -1.52209703 +1
H 0.61838323 +1 1.23249539 +1 -1.14108748 +1
O 2.00639365 +1 -2.93886984 +1 -0.56841226 +1
O -0.01966291 +1 -0.03493053 +1 -4.07528562 +1
H 2.20141049 +1 -2.30940418 +1 -3.79403085 +1
H 1.24463773 +1 -3.46955994 +1 -4.11209749 +1
H 0.67702959 +1 -0.44245369 +1 -3.53116099 +1
H -0.35918461 +1 -0.73031805 +1 -4.67164912 +1
H -1.74665268 +1 -2.22298497 +1 -4.89542908 +1
O -1.14355678 +1 -1.92208391 +1 -5.60381953 +1
H -0.68026738 +1 -2.70790492 +1 -5.96336936 +1
H -2.23621266 +1 1.64301301 +1 -3.26966811 +1
O -1.96331957 +1 1.01432890 +1 -2.57492206 +1
H -1.22989352 +1 0.51247040 +1 -2.99190259 +1
O 3.96365468 +1 -4.01859243 +1 -2.02745582 +1
H 3.26304067 +1 -3.63268419 +1 -1.46764740 +1
H 4.24402713 +1 -3.32083856 +1 -2.64764479 +1
H -2.30094743 +1 -1.77132862 +1 -2.93503009 +1
O -2.91483908 +1 -2.10406133 +1 -3.61845695 +1
H -3.37480003 +1 -1.33782853 +1 -4.01853024 +1
H -2.72987680 +1 3.30587619 +1 -4.94615723 +1
O -1.99812081 +1 2.79488642 +1 -4.54069780 +1
H -1.74809038 +1 2.16099495 +1 -5.24111135 +1
H 0.27636963 +1 3.19008504 +1 -2.47792164 +1
O -0.04753912 +1 3.89180528 +1 -3.07115110 +1
H -0.75533101 +1 3.50715194 +1 -3.61732951 +1
H 2.65103874 +1 -0.65142669 +1 -2.17144486 +1
O 1.89830646 +1 -1.14624973 +1 -2.55455552 +1
H 1.67052103 +1 -1.79047603 +1 -1.85502135 +1
O 2.81999024 +1 1.78428793 +1 -3.50846881 +1
H 2.21056326 +1 2.11671228 +1 -4.20369762 +1
H 3.28539252 +1 2.56338856 +1 -3.13532836 +1
H -4.25841140 +1 0.61045694 +1 -4.45048496 +1
O -3.93376478 +1 -0.11040599 +1 -5.02732986 +1
H -3.24423063 +1 0.28311500 +1 -5.59721490 +1
H 1.62021644 +1 1.71827396 +1 -6.17816063 +1
O 1.02287446 +1 2.00931400 +1 -5.45316927 +1
H 0.57945487 +1 1.21222376 +1 -5.09821312 +1
O 1.97610385 +1 -2.94997422 +1 -4.49855192 +1
Tv -0.07297180 +1 -0.04400358 +1 -7.85989973 +1
Tv 7.76746125 +1 -0.00857629 +1 -0.05628581 +1
Tv -0.08855182 +1 7.82531105 +1 -0.10318943 +1