%mem=25GB %chk=ruo-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 Ru 0.642003 0.216847 1.914035 Co -0.827329 1.462193 -0.130616 Co -0.830997 -1.334181 0.093475 Co 1.295736 -0.008433 -0.923263 C -3.623384 1.740041 0.274044 H -3.275712 1.705117 1.306297 C -4.966344 1.883557 -0.068323 H -5.716793 1.975664 0.718001 C -5.321911 1.895842 -1.420384 H -6.366852 2.004651 -1.718390 C -4.318784 1.757992 -2.384340 H -4.551076 1.749489 -3.450122 C -2.997429 1.617461 -1.965723 H -2.168157 1.492397 -2.661264 C -3.626556 -1.624164 0.557795 H -3.275089 -1.480493 1.579367 C -4.967809 -1.832341 0.243256 H -5.711227 -1.862894 1.040998 C -5.330976 -1.987451 -1.097996 H -6.374867 -2.148918 -1.375133 C -4.337206 -1.923176 -2.079328 H -4.576640 -2.024589 -3.138756 C -3.016576 -1.713765 -1.687483 H -2.193388 -1.635293 -2.397699 C 3.808741 1.203907 -0.339499 H 3.167507 2.082606 -0.412959 C 5.159634 1.280727 -0.006797 H 5.616687 2.254395 0.175453 C 5.898892 0.098281 0.093954 H 6.958551 0.126571 0.356744 C 5.257713 -1.121118 -0.142827 H 5.791899 -2.069372 -0.068356 C 3.903188 -1.116552 -0.470333 H 3.343640 -2.031918 -0.660793 C -0.631712 2.874463 2.358015 C -0.929537 4.073293 3.228586 H -0.085304 4.777225 3.149527 H -1.024967 3.768922 4.278977 H -1.839408 4.580293 2.883209 C 0.698419 2.340488 -2.358897 C 0.946384 3.300006 -3.501736 H 2.013690 3.320595 -3.757576 H 0.585995 4.304416 -3.246106 H 0.387982 2.941049 -4.381610 C 0.693384 -2.560182 -1.965807 C 1.011809 -3.734850 -2.864250 H 0.094158 -4.282881 -3.114735 H 1.680511 -4.417206 -2.314612 H 1.527242 -3.398227 -3.772558 C -0.594360 -2.321585 2.796663 C -0.823515 -3.385497 3.843590 H 0.123737 -3.927747 3.994907 H -1.595041 -4.092904 3.516604 H -1.099330 -2.919693 4.799499 N -2.668148 1.619840 -0.663112 N -2.679356 -1.578583 -0.394101 N 3.205470 0.025941 -0.571147 O -1.236722 0.156439 1.169604 O -0.548482 -0.030253 -1.200109 O 0.999767 1.343985 0.366795 O 0.985036 -1.138258 0.554421 O -1.049422 2.911946 1.162903 O 0.050088 1.941947 2.900941 O -0.265211 2.624791 -1.581415 O 1.461998 1.325368 -2.304840 O -0.275711 -2.713965 -1.160155 O 1.447894 -1.542342 -2.084972 O 0.048172 -1.286379 3.197628 O 2.360820 0.273021 2.701572 O -1.020340 -2.548427 1.630074 C 3.208442 -2.175266 2.777009 H 2.621498 -2.537613 1.927085 H 2.870882 -2.506560 3.764944 H 4.293350 -2.136872 2.630971 H 2.794692 -0.742516 2.748731 69 75 b 75 71 b --Link1-- %mem=25GB %chk=ruo-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=ruo-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=ruo-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