! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.24194141498326 0.38923101252642 -0.03069078910024 C -2.60920102582837 0.71270517304147 -0.27142136736117 C -3.42166619193870 -0.08920701852443 0.60600372486316 C -2.52976652121052 -0.89800730326600 1.39359568407649 C -1.19385665161254 -0.60178360361690 0.99363419678672 H -0.39430607685996 0.79220511619848 -0.56841526147750 H -2.98346494692308 1.40788882683109 -1.01209728023297 H -2.82268289769133 -1.64332599634785 2.11954174204944 H -0.30172524082971 -1.08596704031006 1.36820290002167 C -1.28409400968385 -2.49697676143706 -1.88742163871477 C -2.05927791289712 -3.27418422453399 -0.97690375499735 C -2.16664019126726 -1.63760984520236 -2.60366140649419 H -0.20773667660437 -2.52563476190863 -1.99249496406509 C -3.42609802666684 -2.89333701184582 -1.11682822343129 H -1.67624418456360 -3.99694338511934 -0.26884062076171 C -3.50214955354049 -1.87120844478784 -2.12819649325477 H -1.88803047099064 -0.90267913990021 -3.34654680000363 H -4.25848746012819 -3.28311177293407 -0.54615443583952 Fe -2.32469193196938 -1.26909479389976 -0.59736160777863 P -5.23800536394570 0.01493821729611 0.67061294277850 P -4.99429778594215 -0.94364208600386 -2.60596736303230 C -5.79740184534260 -1.60901257138372 1.32115948631817 C -5.47434347051971 -2.02735061707846 2.61641149590392 C -6.56283766875688 -2.44310884516825 0.50316444761584 C -5.87990971358335 -3.27854031537378 3.06644919622699 H -4.92646830325801 -1.36382757319779 3.28007093650282 C -6.97003546266268 -3.69407140381309 0.95686276359660 H -6.84077630407034 -2.11137963698652 -0.49507281956853 C -6.62212998110268 -4.11578951758582 2.23599370611435 H -5.62464185384901 -3.59749604152396 4.07292728915208 H -7.56348265657280 -4.33259438762394 0.30901282407020 H -6.94081724295121 -5.09081076389574 2.59343020871051 C -5.45502622887243 1.13094024964285 2.11533656979184 C -6.60403732932149 1.04581313776656 2.90765758583978 C -4.51119771860660 2.12502640865659 2.37984898582899 C -6.80596133988420 1.94815938935672 3.94254013737140 H -7.35646517593460 0.29239354846429 2.69716666488279 C -4.72050754493634 3.02966939927214 3.41679492784530 H -3.61078895983114 2.20011212988755 1.77740706009828 C -5.86779303333261 2.94562438717472 4.19710622834660 H -7.70896679839081 1.88024743040682 4.54182385423049 H -3.98260927282714 3.80244985925062 3.61167303232284 H -6.03338789231876 3.65629140944417 5.00171164325436 C -6.05327132026764 -2.29241299647815 -3.28627404182288 C -7.43338145730651 -2.09375076305923 -3.41382086612994 C -5.50224268711137 -3.52173579898340 -3.66676960814051 C -8.23993875356472 -3.10688982797161 -3.92197387899388 H -7.87415976337344 -1.14193313978601 -3.13514123088248 C -6.31564282344599 -4.53015970202021 -4.17377989269844 H -4.43516412621783 -3.69578676663123 -3.56370886452613 C -7.68599537889489 -4.32567355022011 -4.30189772377069 H -9.30790201654896 -2.93654636504503 -4.02236762974859 H -5.87437574208852 -5.47806892991076 -4.46860716543221 H -8.32017631627938 -5.11405618842889 -4.69746227158102 C -4.38338626021317 -0.01927545586568 -4.06513627775868 C -4.13922989111717 -0.64634908642778 -5.28888209050849 C -4.12671139219130 1.34468265371187 -3.92172866473395 C -3.62842365696208 0.08701383677853 -6.35346912639922 H -4.36071836574565 -1.70277847127601 -5.41495154061802 C -3.61114514697336 2.07383302315891 -4.98773571594729 H -4.38092398132704 1.85215767162562 -2.99527324318720 C -3.35892358931956 1.44560757687579 -6.20234849555610 H -3.45026974515339 -0.40113155378157 -7.30730581457413 H -3.44047663261882 3.13988584164838 -4.87362013641611 H -2.97122122357948 2.01806279325896 -7.04023306547384 Ni -6.16634022032798 0.44470442540130 -1.20714033195862 C -9.39228685766190 2.91354088661341 1.13719186220090 C -9.58663854521036 1.56981447432827 0.83573891891951 C -8.19980095247096 3.53574497382624 0.77826396324439 C -8.58712586843939 0.84684801937518 0.18466708816854 H -10.52205238467677 1.08060948626718 1.09618596100050 C -7.19722848245601 2.81442037894150 0.13623463832761 C -7.38909404137757 1.46761875843797 -0.16803413058356 H -6.27275423075891 3.31643378267915 -0.13737861060443 H -8.04715859347601 4.58971894540402 0.99511915235294 H -8.76126908422691 -0.20055133374562 -0.05595903704463 H -10.17280993843193 3.47829434145155 1.63931039783608 O -7.12758544329132 0.91458396463257 -2.83167122226044 S -7.63409866868924 2.31321267277429 -3.24148088035095 O -6.57483437413415 3.33151618823900 -3.16950857799949 O -8.97380653041019 2.63252226673551 -2.74707788566963 C -7.88991573527351 1.95966859062659 -5.08542643094994 F -6.74116203204680 1.63044250704071 -5.69434580527158 F -8.38703448722619 3.05408692396660 -5.67893473435888 F -8.76166592611082 0.95007011388486 -5.25139239858490 *