SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Fri Feb 26 10:31:07 2021
No. of days remaining = 363
Empirical Formula: C24 H52 N16 O18 Hf2 F4 = 116 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Guanidinium) difluoro-(ethylenediaminotetra-acetato)-hafnium(iv) monohydrate(ZULSEE)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1677.18927 KCAL/MOL = -7017.35990 KJ/MOL
H.o.F. per unit cell = -838.59463 KCAL, for 2 unit cells, unit cell = C12 H26 N8 O9 Hf1 F2
TOTAL ENERGY = -14028.58379 EV
ELECTRONIC ENERGY = -47427708.68110 EV
CORE-CORE REPULSION = 47413680.09731 EV
VOLUME OF UNIT CELL = 991.668 CUBIC ANGSTROMS
DENSITY = 2.153 GRAMS/CC
A = 8.444 ANGSTROMS
B = 12.961 ANGSTROMS
C = 9.273 ANGSTROMS
ALPHA = 93.389 DEGREES
BETA = 78.219 DEGREES
GAMMA = 90.637 DEGREES
GRADIENT NORM = 17.05322 = 1.58335 PER ATOM
NO. OF FILLED LEVELS = 186
IONIZATION POTENTIAL = 10.476971 EV
HOMO LUMO ENERGIES (EV) = -10.477 0.093
MOLECULAR WEIGHT = 1285.7448
Pressure required to constrain translation vectors
Tv( 117) Pressure: 0.29 GPa
Tv( 118) Pressure: 0.84 GPa
Tv( 119) Pressure: 0.48 GPa
SCF CALCULATIONS = 14
WALL-CLOCK TIME = 3 MINUTES AND 8.281 SECONDS
COMPUTATION TIME = 3 MINUTES AND 7.991 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Guanidinium) difluoro-(ethylenediaminotetra-acetato)-hafnium(iv) monohydrate(ZULSEE)
Hf 0.23003425 +1 0.19532671 +1 0.02277062 +1
F -6.40892022 +1 1.98401950 +1 -3.37584756 +1
F -4.86065001 +1 4.14060479 +1 -3.34437466 +1
N -7.62418543 +1 5.03707892 +1 -1.06827266 +1
N -8.90283525 +1 4.16573264 +1 -3.49146463 +1
O -6.74602655 +1 5.79800182 +1 -3.49821109 +1
O -7.03120209 +1 7.91292863 +1 -3.02695936 +1
O -5.48736619 +1 3.51586242 +1 -1.18130875 +1
O -5.25951699 +1 3.36365330 +1 1.00429256 +1
O -7.90619198 +1 2.55760094 +1 -1.62245847 +1
O -9.44267398 +1 0.99356282 +1 -1.84219698 +1
O -6.74336886 +1 3.72455870 +1 -4.97619956 +1
O -7.77422170 +1 4.12901388 +1 -6.88717868 +1
C -9.11847364 +1 5.08540764 +1 -1.17827600 +1
C -9.55625789 +1 5.21510524 +1 -2.63967377 +1
C -7.01890816 +1 6.39824657 +1 -1.16959610 +1
C -6.92464410 +1 6.74609129 +1 -2.65100866 +1
C -7.23916128 +1 4.41773665 +1 0.22954797 +1
C -5.90518335 +1 3.71384610 +1 0.02762597 +1
C -9.58019392 +1 2.84202236 +1 -3.33854350 +1
C -8.93017256 +1 2.05269073 +1 -2.20816153 +1
C -8.98737631 +1 4.61154301 +1 -4.91227258 +1
C -7.75162181 +1 4.11726052 +1 -5.65464826 +1
H -9.55587718 +1 4.15583935 +1 -0.74317633 +1
H -9.54804076 +1 5.92123362 +1 -0.57346601 +1
H -9.30284150 +1 6.22615399 +1 -3.03772468 +1
H -10.67078680 +1 5.15055801 +1 -2.70910189 +1
H -7.59111113 +1 7.16171226 +1 -0.60076630 +1
H -5.97975896 +1 6.39934664 +1 -0.74631740 +1
H -7.19118977 +1 5.15703359 +1 1.06679972 +1
H -7.98276799 +1 3.64436308 +1 0.54586777 +1
H -9.49010102 +1 2.23570563 +1 -4.27929466 +1
H -10.67432978 +1 2.94922171 +1 -3.15644676 +1
H -8.98919674 +1 5.72919318 +1 -4.98233153 +1
H -9.92883343 +1 4.28172610 +1 -5.40454600 +1
Hf -6.66677482 +1 3.79295541 +1 -2.86116410 +1
F -0.02629281 +1 2.00162399 +1 0.54718251 +1
F -1.57798861 +1 -0.14666637 +1 0.50301963 +1
N 1.18817127 +1 -1.04953837 +1 -1.77076233 +1
N 2.46670397 +1 -0.17969657 +1 0.65391261 +1
O 0.30549069 +1 -1.80966047 +1 0.65842941 +1
O 0.58335787 +1 -3.92531165 +1 0.18582549 +1
O -0.94376007 +1 0.48090076 +1 -1.66082621 +1
O -1.15507270 +1 0.65252777 +1 -3.84635682 +1
O 1.46953549 +1 1.42979524 +1 -1.21284128 +1
O 3.01577706 +1 2.98517382 +1 -1.00079985 +1
O 0.30550294 +1 0.25818132 +1 2.13982997 +1
O 1.33548941 +1 -0.15000653 +1 4.04999665 +1
C 2.68169299 +1 -1.10245105 +1 -1.65796095 +1
C 3.11708331 +1 -1.23330239 +1 -0.19592091 +1
C 0.57570299 +1 -2.40749825 +1 -1.67006539 +1
C 0.48110001 +1 -2.75802213 +1 -0.18904183 +1
C 0.80825391 +1 -0.42911183 +1 -3.06958684 +1
C -0.51868724 +1 0.28873200 +1 -2.86835406 +1
C 3.14535343 +1 1.14191620 +1 0.50170405 +1
C 2.49800269 +1 1.93057858 +1 -0.63080223 +1
C 2.55212118 +1 -0.62674979 +1 2.07561678 +1
C 1.31363850 +1 -0.13659752 +1 2.81731163 +1
H 3.12103008 +1 -0.17366208 +1 -2.09291881 +1
H 3.10921704 +1 -1.93946080 +1 -2.26206721 +1
H 2.85659335 +1 -2.24310105 +1 0.20265686 +1
H 4.23171164 +1 -1.17219089 +1 -0.12517417 +1
H 1.14098279 +1 -3.17479749 +1 -2.24064604 +1
H -0.46501007 +1 -2.40127298 +1 -2.09050860 +1
H 0.75238663 +1 -1.16835235 +1 -3.90569287 +1
H 1.55820301 +1 0.33653365 +1 -3.38808724 +1
H 3.05496061 +1 1.74930746 +1 1.44164661 +1
H 4.23930335 +1 1.03491620 +1 0.32229763 +1
H 2.55849513 +1 -1.74483324 +1 2.14492813 +1
H 3.49262535 +1 -0.29159177 +1 2.56764625 +1
N -1.93740922 +1 2.96872247 +1 -6.25330497 +1
N -4.25455333 +1 3.47068422 +1 -6.38659554 +1
N -3.46869474 +1 1.88843194 +1 -4.81304585 +1
C -3.23368444 +1 2.74874259 +1 -5.82924228 +1
H -1.80957834 +1 3.62227078 +1 -7.01912745 +1
H -1.28094913 +1 2.19939432 +1 -6.22328205 +1
H -5.15257879 +1 3.52611658 +1 -5.90002827 +1
H -4.02797701 +1 4.24716021 +1 -7.00344263 +1
H -2.73586018 +1 1.29397554 +1 -4.44236040 +1
H -4.41018524 +1 1.66066147 +1 -4.54202243 +1
N -4.49394288 +1 1.04007662 +1 3.44686974 +1
N -2.17806243 +1 0.52098955 +1 3.56405669 +1
N -2.96138306 +1 2.10827895 +1 1.99534622 +1
C -3.19741988 +1 1.25105375 +1 3.01359326 +1
H -4.61931429 +1 0.37461595 +1 4.20018718 +1
H -5.13430403 +1 1.82629910 +1 3.45192897 +1
H -1.28286798 +1 0.46081917 +1 3.07240889 +1
H -2.40622907 +1 -0.25792864 +1 4.18008586 +1
H -3.69054854 +1 2.70771014 +1 1.62770482 +1
H -2.01983705 +1 2.32843216 +1 1.71799518 +1
N -0.27559091 +1 3.56840712 +1 -2.36060499 +1
N -2.40266735 +1 3.45716581 +1 -1.30836518 +1
N -1.95496764 +1 5.07973901 +1 -2.98263518 +1
C -1.56017180 +1 4.01136727 +1 -2.22300058 +1
H 0.25869664 +1 3.86211068 +1 -3.17400409 +1
H 0.03513232 +1 2.70563584 +1 -1.93181425 +1
H -2.17713092 +1 2.55602206 +1 -0.91288247 +1
H -3.37415355 +1 3.75378024 +1 -1.24480088 +1
H -1.25040210 +1 5.57518715 +1 -3.51698799 +1
H -2.78495013 +1 5.59795438 +1 -2.74748201 +1
N -6.16752543 +1 0.44390993 +1 -0.46040713 +1
N -4.03710686 +1 0.55150451 +1 -1.50500063 +1
N -4.49715946 +1 -1.07412696 +1 0.17096242 +1
C -4.88340114 +1 -0.00354501 +1 -0.59305346 +1
H -6.70734060 +1 0.15122543 +1 0.34985544 +1
H -6.47531291 +1 1.30581421 +1 -0.89175873 +1
H -4.26220089 +1 1.45152712 +1 -1.90055227 +1
H -3.06759541 +1 0.24877630 +1 -1.56937467 +1
H -5.20825974 +1 -1.56335378 +1 0.70079699 +1
H -3.67343266 +1 -1.60038404 +1 -0.06474762 +1
O 3.14380350 +1 3.25649316 +1 -3.66688247 +1
H 2.29615930 +1 3.43432992 +1 -4.07878707 +1
H 2.96225437 +1 3.19872279 +1 -2.71462597 +1
O -9.59176980 +1 0.71914593 +1 0.82205885 +1
H -8.74599478 +1 0.54828557 +1 1.24117445 +1
H -9.40343301 +1 0.77210351 +1 -0.13004092 +1
Tv 4.35532903 +1 2.43560778 +1 6.81118517 +1
Tv 10.96148482 +1 -3.62135080 +1 -5.89297376 +1
Tv -0.32625380 +1 -7.61616862 +1 5.27900093 +1