! UHF PW6B95 GDIIS-OPT D3BJ TightSCF RIJCOSX SlowConv # NORMALPRINT Freq Grid5 FinalGrid6 GRID5 nofinalgrid CPCM(water) Grid5 NoFinalGrid
! ZORA ZORA-def2-TZVP SARC/J pdbfile xyzfile # Def2-SVP Def2/J Def2-SVP/C GCP(dft/SVP)def2-TZVP Def2/J Def2-TZVP/C GCP(dft/TZ)
%base "PW6B95"
%maxcore 2000
%scf
MaxIter 200
shift shift 0.1 erroff 0 end
damp fac 0.80 erroff 0.001 end
end
%basis
newgto H "ZORA-def2-SVP" end
newgto O "ZORA-def2-SVP" end
end
%pal
nprocs 14
end
* xyz 2 11
O -2.33741056755662 0.65462326508412 0.01679462611349
Fe -0.49471029886053 -0.28062388611121 0.51862491639543
O -1.67332641229304 -1.51205403955484 1.53586985247057
O -0.39768424012417 1.15975249497859 2.08262194441962
O -3.63062100448916 -1.62600553684703 -0.44027208758314
O -0.96647567308009 -1.46783639208011 -1.02549175443505
O 0.20793969049771 1.38182086523964 -0.55929006344507
O 1.00424077808093 -1.26732844322420 0.85741293568269
H -4.35177376700054 -1.75746014885502 -1.05007317623042
H -0.20065637952582 -1.82242684879011 -1.47316014771171
H -2.96194669057045 -0.04207277668475 -0.29703029770340
H 1.05619593316053 1.46971581541223 -0.99703987831707
Fe -2.18773867897672 -2.65304012161188 -0.02528655545131
O -2.32827565855730 -4.15016207112323 -1.54864206001130
O -0.33577919212842 -3.68253434301630 0.51689208608837
O -3.05607168972633 -4.19378161335508 1.09258911720280
H -2.84695010412286 -4.94555927865858 -1.41406549518014
H 0.34942797125648 -3.00867460504562 0.70884859793206
H -3.92906310978596 -4.09025361378506 1.47993909163041
H -2.31126095767430 -3.95172949929273 -2.48636544881115
H 0.04176136882659 2.00514214170376 1.97863252613593
H -0.54484557581211 0.99981754699008 3.01541419893750
H -1.30640709136520 -1.94478481904386 2.30458841687889
H 0.07934867199630 -4.41442650948943 0.06050736795846
H 1.81182599232961 -1.05645646330737 1.31940515373395
H -2.79090187117626 1.13059242028338 0.71306412308555
H -2.53444708873942 -4.75639203095206 1.66873507663951
H -0.46439435458282 1.80613849113664 -1.09922306642549
*