%mem=25GB %chk=fe-ch3oh-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 0.495770 0.175226 1.832256 Co -0.853479 1.440079 -0.071208 Co -0.859039 -1.340423 0.125927 Co 1.275301 -0.016567 -0.862391 C -3.655179 1.756183 0.270336 H -3.325601 1.719063 1.308311 C -4.990413 1.905989 -0.099398 H -5.756398 2.005576 0.671091 C -5.319285 1.913287 -1.458445 H -6.357721 2.024797 -1.777854 C -4.297440 1.766468 -2.401226 H -4.508659 1.752927 -3.471472 C -2.984984 1.623576 -1.954708 H -2.141439 1.491235 -2.631640 C -3.659068 -1.638883 0.518057 H -3.326431 -1.490462 1.545064 C -4.994056 -1.839471 0.172554 H -5.756367 -1.864619 0.952660 C -5.327554 -1.992605 -1.176814 H -6.365992 -2.146632 -1.478035 C -4.310771 -1.935232 -2.134675 H -4.526474 -2.034420 -3.199519 C -2.997857 -1.735352 -1.711660 H -2.157204 -1.662330 -2.401514 C 3.778409 1.209046 -0.271281 H 3.116072 2.075232 -0.309471 C 5.133998 1.300167 0.041603 H 5.577646 2.276073 0.244280 C 5.897886 0.128133 0.089558 H 6.961945 0.168565 0.331577 C 5.274145 -1.094329 -0.175275 H 5.828555 -2.033425 -0.144550 C 3.911054 -1.106621 -0.471490 H 3.362056 -2.025012 -0.679416 C -0.607479 2.756928 2.438607 C -0.813032 3.951391 3.347495 H 0.161881 4.434326 3.520222 H -1.193014 3.614349 4.322658 H -1.502965 4.675156 2.896652 C 0.700990 2.360389 -2.281277 C 0.955766 3.339275 -3.409340 H 2.027817 3.380631 -3.643675 H 0.574713 4.335539 -3.151148 H 0.423428 2.982229 -4.306117 C 0.695943 -2.573901 -1.924498 C 1.023549 -3.754550 -2.815420 H 0.110306 -4.310741 -3.064929 H 1.695620 -4.430377 -2.261514 H 1.538539 -3.421643 -3.725699 C -0.592476 -2.299662 2.796614 C -0.759416 -3.373533 3.851357 H 0.196071 -3.914364 3.948771 H -1.543139 -4.085929 3.564985 H -0.986139 -2.915728 4.824033 N -2.681498 1.629522 -0.646480 N -2.689933 -1.602147 -0.411426 N 3.187588 0.024141 -0.518760 O -1.372960 0.130924 1.170414 O -0.563034 -0.034781 -1.164366 O 0.972904 1.304891 0.428712 O 0.965525 -1.143443 0.598111 O -1.068235 2.855096 1.258239 O 0.011309 1.768350 2.939468 O -0.262412 2.637185 -1.502222 O 1.458984 1.341678 -2.243720 O -0.277169 -2.728180 -1.125049 O 1.445537 -1.554246 -2.044668 O 0.018750 -1.245550 3.156473 O 2.566374 0.220380 2.746649 O -1.064574 -2.556763 1.645894 C 3.113261 -1.086468 2.966870 H 2.937840 -1.730104 2.090938 H 4.189882 -1.024857 3.191010 H 2.577468 -1.506201 3.826452 H 3.086360 0.671912 2.060437 --Link1-- %mem=25GB %chk=fe-ch3oh-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=fe-ch3oh-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=fe-ch3oh-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