%mem=25GB %chk=feo-ch4-haa-4.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) opt=(ts,calcfc,noeigentest,addredund) scrf=(cpcm,solvent=chloroform) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) Molecule Name 0 4 Fe 0.622400 0.213043 1.785834 Co -0.821943 1.449516 -0.147767 Co -0.818658 -1.329383 0.088542 Co 1.297508 -0.015788 -0.928800 C -3.616574 1.711458 0.278289 H -3.259569 1.655155 1.306707 C -4.962661 1.858843 -0.050003 H -5.707019 1.934841 0.743839 C -5.329345 1.894528 -1.398715 H -6.376888 2.006828 -1.686185 C -4.333958 1.774994 -2.373297 H -4.575357 1.784768 -3.437087 C -3.008914 1.630035 -1.967889 H -2.184636 1.520726 -2.672157 C -3.613520 -1.621264 0.559474 H -3.260524 -1.469678 1.579420 C -4.954733 -1.835887 0.249116 H -5.696365 -1.865014 1.048593 C -5.320376 -1.998010 -1.090614 H -6.364268 -2.164664 -1.364706 C -4.329089 -1.933398 -2.074543 H -4.570793 -2.039559 -3.133019 C -3.008242 -1.718109 -1.686532 H -2.186466 -1.639033 -2.398380 C 3.783496 1.202909 -0.257737 H 3.126147 2.071886 -0.291539 C 5.129338 1.288015 0.092825 H 5.566534 2.260100 0.325583 C 5.889104 0.115698 0.147721 H 6.945264 0.150515 0.423576 C 5.272293 -1.102479 -0.151821 H 5.822664 -2.043735 -0.115054 C 3.921847 -1.105992 -0.496186 H 3.382531 -2.021266 -0.738671 C -0.591401 2.765650 2.345144 C -0.858612 3.922492 3.282887 H 0.053032 4.538178 3.344409 H -1.079792 3.546053 4.290860 H -1.683122 4.541709 2.908498 C 0.708379 2.331090 -2.374677 C 0.956792 3.283117 -3.524082 H 2.028112 3.323409 -3.760685 H 0.570891 4.282574 -3.287184 H 0.423807 2.901706 -4.410270 C 0.706480 -2.573872 -1.961004 C 1.024298 -3.751889 -2.855506 H 0.107252 -4.303777 -3.099604 H 1.697764 -4.429897 -2.306224 H 1.534853 -3.417872 -3.767602 C -0.573265 -2.214328 2.765614 C -0.790859 -3.216514 3.876442 H 0.110466 -3.846484 3.949845 H -1.652119 -3.858880 3.653979 H -0.923764 -2.698681 4.835359 N -2.668507 1.610439 -0.668317 N -2.668381 -1.577313 -0.394430 N 3.204684 0.027111 -0.553012 O -1.188347 0.158937 1.158030 O -0.543611 -0.040642 -1.224377 O 0.972608 1.308569 0.358834 O 0.975695 -1.110345 0.558851 O -1.031442 2.875980 1.160377 O 0.079636 1.799835 2.828310 O -0.257866 2.616908 -1.601294 O 1.476672 1.319835 -2.310907 O -0.263685 -2.722244 -1.156308 O 1.464156 -1.558145 -2.080650 O 0.065476 -1.159948 3.084210 O 2.232514 0.286334 2.503136 O -1.011145 -2.524778 1.618143 C 3.073647 -2.104452 2.723938 H 2.521609 -2.569893 1.901552 H 2.741420 -2.387446 3.728666 H 4.159816 -2.049204 2.589147 H 2.650572 -0.784611 2.598639 69 75 b 75 71 b --Link1-- %mem=25GB %chk=feo-ch4-haa-4.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) freq scrf=(cpcm,solvent=chloroform) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) geom=check guess=read Molecule Name 0 4 --Link1-- %mem=25GB %chk=feo-ch4-haa-4.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) scrf=(cpcm,solvent=chloroform) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) geom=check guess=read stable=opt Molecule Name 0 4 --Link1-- %mem=25GB %chk=feo-ch4-haa-4.chk #p utpssh/def2tzvp symmetry=none scf=(maxcycle=128,xqc) scrf=(cpcm,solvent=chloroform) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) geom=check guess=read Molecule Name 0 4