SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 18:54:04 2021
No. of days remaining = 364
Empirical Formula: C6 H36 N18 Ta6 F36 = 102 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tris(Guanidinium) hexafluoro-tantalum (YAVZEB01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3212.62266 KCAL/MOL = -13441.61320 KJ/MOL
H.o.F. per unit cell = -535.43711 KCAL, for 6 unit cells, unit cell = C1 H6 N3 Ta1 F6
TOTAL ENERGY = -22093.95555 EV
ELECTRONIC ENERGY = -69013158.43301 EV
CORE-CORE REPULSION = 68991064.47746 EV
VOLUME OF UNIT CELL = 1223.720 CUBIC ANGSTROMS
DENSITY = 2.890 GRAMS/CC
A = 16.777 ANGSTROMS
B = 9.179 ANGSTROMS
C = 9.172 ANGSTROMS
ALPHA = 119.951 DEGREES
BETA = 90.044 DEGREES
GAMMA = 89.739 DEGREES
GRADIENT NORM = 24.33862 = 2.40988 PER ATOM
NO. OF FILLED LEVELS = 216
IONIZATION POTENTIAL = 9.600098 EV
HOMO LUMO ENERGIES (EV) = -9.600 0.110
MOLECULAR WEIGHT = 2130.1008
Pressure required to constrain translation vectors
Tv( 103) Pressure: 0.12 GPa
Tv( 104) Pressure: 0.13 GPa
Tv( 105) Pressure: -0.29 GPa
SCF CALCULATIONS = 47
WALL-CLOCK TIME = 13 MINUTES AND 51.297 SECONDS
COMPUTATION TIME = 13 MINUTES AND 35.089 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tris(Guanidinium) hexafluoro-tantalum (YAVZEB01)
Ta -0.01688331 +1 -0.10126280 +1 -0.16080551 +1
F 1.11794424 +1 -1.31590838 +1 0.54494884 +1
F 0.96715768 +1 1.23618168 +1 0.54997762 +1
F 0.97914745 +1 -0.04217564 +1 -1.66215631 +1
F -1.15385070 +1 1.11469433 +1 -0.85950627 +1
F -1.01525307 +1 -1.42516295 +1 -0.86191348 +1
F -1.00832991 +1 -0.15831575 +1 1.34708956 +1
Ta -5.76686867 +1 4.29515674 +1 2.63651950 +1
F -4.66643724 +1 3.06396653 +1 3.36860337 +1
F -4.77615138 +1 5.60779611 +1 3.38068974 +1
F -4.72679493 +1 4.34214836 +1 1.16403061 +1
F -6.85549956 +1 5.53103397 +1 1.90283926 +1
F -6.75205309 +1 2.97696059 +1 1.90023747 +1
F -6.80433019 +1 4.24634032 +1 4.11302956 +1
Ta -11.18753133 +1 -0.53913946 +1 5.33755559 +1
F -10.11430984 +1 -1.79113711 +1 6.06527606 +1
F -10.17367801 +1 0.76425543 +1 6.06338010 +1
F -10.16767572 +1 -0.50718248 +1 3.85051864 +1
F -12.28285954 +1 0.70678096 +1 4.62053708 +1
F -12.20317709 +1 -1.83936124 +1 4.60956742 +1
F -12.22575138 +1 -0.56003178 +1 6.81532941 +1
Ta -8.46137793 +1 -0.41887558 +1 -0.00254176 +1
F -9.41719195 +1 -1.74863586 +1 0.75921759 +1
F -9.59849858 +1 0.75954554 +1 0.76261111 +1
F -9.59347070 +1 -0.49999532 +1 -1.41100069 +1
F -7.52542709 +1 0.91520206 +1 -0.77155492 +1
F -7.33393812 +1 -1.59946554 +1 -0.77084843 +1
F -7.35068437 +1 -0.34079231 +1 1.41505959 +1
Ta 2.72246214 +1 4.61604216 +1 2.46157193 +1
F 1.69554612 +1 3.30381594 +1 3.14346081 +1
F 1.59149339 +1 5.83060997 +1 3.15863006 +1
F 1.71412368 +1 4.58384977 +1 0.96933124 +1
F 3.78182166 +1 5.91339759 +1 1.77170260 +1
F 3.87517741 +1 3.40645076 +1 1.76394351 +1
F 3.75190694 +1 4.64686299 +1 3.94692142 +1
Ta -2.73793273 +1 -0.20808451 +1 5.20616698 +1
F -3.80359805 +1 -1.44665849 +1 5.98329205 +1
F -3.75081887 +1 1.07092031 +1 5.97794958 +1
F -3.88041276 +1 -0.19820125 +1 3.80356878 +1
F -1.69660418 +1 1.03475083 +1 4.41845794 +1
F -1.72999823 +1 -1.48800058 +1 4.43105520 +1
F -1.60576414 +1 -0.22937914 +1 6.60918096 +1
C 4.28626159 +1 0.09138151 +1 -0.18459966 +1
N 4.16918516 +1 1.26725986 +1 -0.86531349 +1
H 4.23808518 +1 1.29503900 +1 -1.87000289 +1
N 4.26571054 +1 -1.09469078 +1 -0.86649802 +1
N 4.26609542 +1 0.08868533 +1 1.18035149 +1
H 4.23713654 +1 2.15396362 +1 -0.39189792 +1
H 4.44842772 +1 -1.96423652 +1 -0.39046409 +1
H 4.37524395 +1 -1.11432548 +1 -1.86735168 +1
H 4.36594511 +1 0.94872745 +1 1.70034713 +1
H 4.44299415 +1 -0.75661728 +1 1.70066917 +1
C -4.28598103 +1 -0.23551465 +1 -0.05769736 +1
N -4.18871507 +1 -1.41341105 +1 0.62080001 +1
H -4.22076767 +1 -2.29985049 +1 0.13845780 +1
N -4.29829010 +1 -0.23239195 +1 -1.42471422 +1
N -4.26638525 +1 0.94522195 +1 0.62339913 +1
H -4.21483734 +1 -1.44942440 +1 1.62591676 +1
H -4.45356373 +1 0.62393346 +1 -1.93768224 +1
H -4.41403234 +1 -1.08486145 +1 -1.94587251 +1
H -4.30343005 +1 0.97143927 +1 1.62950178 +1
H -4.40170544 +1 1.82850525 +1 0.15274476 +1
C -1.48604963 +1 4.42739845 +1 2.51970151 +1
N -1.56917463 +1 5.60970095 +1 1.84105301 +1
H -1.46949340 +1 5.63849876 +1 0.83641117 +1
N -1.50513947 +1 3.24701034 +1 1.83346767 +1
N -1.44652485 +1 4.41721818 +1 3.88050724 +1
H -1.47082821 +1 6.49272964 +1 2.31826117 +1
H -1.36235119 +1 2.36534926 +1 2.30800871 +1
H -1.40044218 +1 3.22202417 +1 0.83327568 +1
H -1.54185224 +1 5.26177932 +1 4.42074716 +1
H -1.44949376 +1 3.55218849 +1 4.40324918 +1
C -10.08505042 +1 4.10159201 +1 2.68319579 +1
N -9.94922719 +1 2.92528952 +1 3.36385968 +1
H -10.03901622 +1 2.03930797 +1 2.89375218 +1
N -10.06717972 +1 4.10329169 +1 1.31644230 +1
N -10.06939133 +1 5.28222845 +1 3.36789086 +1
H -10.02947595 +1 2.89914386 +1 4.36852137 +1
H -10.26536367 +1 4.94526652 +1 0.79968485 +1
H -10.17266399 +1 3.24262911 +1 0.80122520 +1
H -10.14779986 +1 5.29871889 +1 4.37272880 +1
H -10.25412148 +1 6.15881421 +1 2.90314467 +1
C -6.89535098 +1 -0.35125433 +1 5.28260929 +1
N -7.01358286 +1 0.82539059 +1 4.60105226 +1
H -6.93658169 +1 0.86228887 +1 3.59792625 +1
N -6.90005551 +1 -1.53107947 +1 4.59669932 +1
N -6.90109737 +1 -0.35297989 +1 6.64786062 +1
H -6.97384493 +1 1.71217315 +1 5.08037441 +1
H -6.73924631 +1 -2.41260293 +1 5.06327172 +1
H -6.82239913 +1 -1.54970161 +1 3.59172613 +1
H -6.84724813 +1 0.50229784 +1 7.17590063 +1
H -6.74029882 +1 -1.20386999 +1 7.16823481 +1
C 1.46145091 +1 -0.04014088 +1 5.12827029 +1
N 1.53652157 +1 -1.21895563 +1 5.81380736 +1
H 1.45332047 +1 -2.10544882 +1 5.33798597 +1
N 1.47705592 +1 -0.04297409 +1 3.76523970 +1
N 1.40208642 +1 1.14389436 +1 5.80157836 +1
H 1.42878065 +1 -1.24465551 +1 6.81527027 +1
H 1.39487297 +1 0.80963692 +1 3.23268879 +1
H 1.40213375 +1 -0.89925358 +1 3.24140393 +1
H 1.53604728 +1 1.19715991 +1 6.79543165 +1
H 1.42338200 +1 2.02791806 +1 5.30934351 +1
Tv 16.76057992 +1 0.69084246 +1 -0.24838592 +1
Tv 0.41958477 +1 -9.16914770 +1 -0.01331771 +1
Tv -0.31347073 +1 4.58100163 +1 -7.93957923 +1