%chk=1Fe_OHOH-HS-axial_E-NO2.chk
%nprocshared=40
%mem=100GB
#p opt freq gen scrf=(smd,solvent=h2o) pseudo=read scf=xqc utpssh

1Fe OH

2 5
 Fe                -0.36628900   -0.27781300   -0.80295700
 N                  1.76546300   -0.14920400   -0.38058600
 C                  2.22744500    0.95559000    0.24315200
 C                  2.62697800   -1.10481200   -0.78678000
 C                  3.58942500    1.12884300    0.48969900
 C                  3.99766600   -0.99194000   -0.58247800
 H                  2.19127400   -1.96472600   -1.28402100
 C                  4.48471400    0.14542900    0.06739400
 H                  3.93236000    2.02179500    1.00062500
 H                  4.66114100   -1.77786000   -0.92378800
 N                 -0.11450600    1.35642000    0.88301400
 N                 -0.67884200   -1.48767200    1.03656200
 C                 -2.15849100   -1.54629800    1.23481700
 H                 -2.38255500   -1.92473800    2.24031200
 H                 -2.53481100   -2.26914700    0.50661000
 C                  1.19298700    1.99493300    0.58949800
 H                  1.07155100    2.65805400   -0.27311400
 H                  1.53207300    2.60766200    1.43342400
 C                  0.08290700   -0.84255400    2.14217700
 H                  1.13085500   -1.10018400    1.98000600
 H                 -0.22341800   -1.28156500    3.10096000
 C                 -0.08035200    0.67558600    2.22162000
 H                 -0.98872000    0.92976500    2.76559000
 H                  0.75503000    1.07304000    2.80859600
 C                 -0.17138500   -2.87730600    0.88376800
 H                  0.89377500   -2.85192600    0.64813800
 H                 -0.31891600   -3.43264700    1.81878700
 H                 -0.71359700   -3.37637000    0.08052100
 C                 -1.24050300    2.34207200    0.78229200
 H                 -0.85405500    3.30573300    0.44400700
 H                 -1.66454600    2.50279400    1.77604800
 C                 -2.84961500   -0.20725100    1.01726800
 H                 -3.93386900   -0.36575400    1.00371800
 H                 -2.64440200    0.49046800    1.82648900
 N                 -2.42222100    0.40560800   -0.27509200
 C                 -3.32522600    0.00095200   -1.38075400
 H                 -3.41005800   -1.08631700   -1.39963200
 H                 -4.31938800    0.44109700   -1.23414400
 H                 -2.90955400    0.34805200   -2.32937500
 C                 -2.32552400    1.88491000   -0.20654400
 H                 -2.09579700    2.22906100   -1.21747900
 H                 -3.29478400    2.31247600    0.08219500
 O                  0.02309600    1.23032600   -2.51259400
 H                 -0.06394800    2.14612200   -2.20010300
 O                 -0.67384600   -1.67724300   -2.00472300
 H                 -0.05394400   -2.42075600   -1.91728300
 N                  5.92566931    0.30519525    0.31033955
 O                  6.46939195   -0.90176224    0.62213964
 O                  6.52246791    0.79570968   -0.80895801

-Fe 0
lanl2dz
F 1 1.0
2.462 1.0
****
-C 0
6-31g(d)
****
-H 0
6-31g(d,p)
****
-N 0
6-31+g(d)
****
-O 0
6-31+g(d)
****

Fe
lanl2dz