%mem=25GB %chk=feoh-ch3-4.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) opt scrf=(cpcm,solvent=chloroform) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) Molecule Name 0 4 Fe 0.608967 0.240762 1.778398 Co -0.829426 1.463047 -0.142500 Co -0.775827 -1.329136 0.096706 Co 1.314186 0.027665 -0.915963 C -3.628071 1.736050 0.302870 H -3.265585 1.727031 1.330851 C -4.976022 1.874144 -0.021572 H -5.714363 1.985758 0.773654 C -5.351939 1.856328 -1.368108 H -6.401034 1.960919 -1.652767 C -4.363818 1.693911 -2.343807 H -4.612734 1.661351 -3.405407 C -3.036380 1.561066 -1.942035 H -2.216886 1.418733 -2.646283 C -3.565080 -1.609534 0.572503 H -3.212468 -1.430543 1.588171 C -4.906015 -1.831775 0.266621 H -5.648248 -1.838069 1.065987 C -5.270311 -2.031894 -1.068313 H -6.313920 -2.206527 -1.338390 C -4.278321 -1.994884 -2.052850 H -4.518922 -2.131522 -3.108038 C -2.958192 -1.766443 -1.670565 H -2.136433 -1.706573 -2.383957 C 3.781398 1.299383 -0.279654 H 3.123743 2.163030 -0.379530 C 5.115685 1.406128 0.107727 H 5.545218 2.390235 0.300683 C 5.872889 0.239955 0.254164 H 6.918800 0.292178 0.564021 C 5.266962 -0.994830 0.002718 H 5.815930 -1.931341 0.111019 C 3.929489 -1.020270 -0.388417 H 3.397729 -1.947647 -0.600041 C -0.580141 2.784466 2.353628 C -0.780458 3.977978 3.261895 H 0.151671 4.565674 3.269990 H -0.977851 3.643058 4.289029 H -1.596757 4.611889 2.893929 C 0.667624 2.354468 -2.378249 C 0.885887 3.306256 -3.534188 H 1.951760 3.353931 -3.792570 H 0.497303 4.303373 -3.291513 H 0.336685 2.919884 -4.408262 C 0.766654 -2.545452 -1.947147 C 1.098826 -3.728082 -2.830314 H 0.188226 -4.290159 -3.075294 H 1.774959 -4.395834 -2.271856 H 1.611485 -3.396300 -3.742029 C -0.544533 -2.216355 2.769268 C -0.735011 -3.250901 3.856745 H 0.132259 -3.930724 3.834483 H -1.641333 -3.841530 3.669911 H -0.775370 -2.770489 4.842513 N -2.686593 1.593091 -0.645144 N -2.619983 -1.590206 -0.382264 N 3.213699 0.107608 -0.528834 O -1.157292 0.165682 1.175974 O -0.527623 -0.030445 -1.212584 O 0.968143 1.355112 0.341824 O 1.029934 -1.084019 0.558683 O -1.039303 2.885084 1.173482 O 0.041651 1.796737 2.856867 O -0.303866 2.625179 -1.603436 O 1.458860 1.362665 -2.311343 O -0.208114 -2.703282 -1.145678 O 1.510223 -1.522446 -2.069035 O 0.035362 -1.139955 3.104489 O 2.246502 0.299101 2.495914 O -0.961835 -2.534752 1.610706 C 2.928870 -2.830038 2.504446 H 2.664702 -2.626733 3.544052 H 3.897146 -3.278126 2.270594 H 2.207905 -2.613781 1.711294 H 2.706399 -0.524068 2.235288 --Link1-- %mem=25GB %chk=feoh-ch3-4.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) freq empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) geom=check guess=read scrf=(cpcm,solvent=chloroform) Molecule Name 0 4 --Link1-- %mem=25GB %chk=feoh-ch3-4.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) geom=check guess=read stable=opt scrf=(cpcm,solvent=chloroform) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) Molecule Name 0 4 --Link1-- %mem=25GB %chk=feoh-ch3-4.chk #p utpssh/def2tzvp symmetry=none scf=(maxcycle=128,xqc) geom=check guess=read scrf=(cpcm,solvent=chloroform) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) Molecule Name 0 4