! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.39871597681528 -0.95174572631009 -0.05005881323792 C -2.57867615504935 -0.15116484032217 -0.08170594495098 C -3.56212227396913 -0.77998370846490 0.75959174336139 C -2.97295245025277 -1.97403314394663 1.29627741479085 C -1.64478215464561 -2.07699120562326 0.79160915844573 H -0.49214843300972 -0.76021113678461 -0.60861290052128 H -2.71831627480683 0.75736617426265 -0.65258481652306 H -3.47057000599257 -2.68295218117159 1.94373717714304 H -0.95786681861611 -2.89029095666044 0.98442648596724 C -2.37492598345576 -3.20636604166692 -2.32490010443740 C -3.32192148110225 -3.91579391088682 -1.52931617252258 C -2.99407448410142 -2.01249950130224 -2.79806938991390 H -1.34727487092517 -3.49611806341460 -2.50095637425164 C -4.53200165873055 -3.16754821003561 -1.50499875649570 H -3.14448381371163 -4.84401845544467 -1.00314491268545 C -4.33887640112937 -1.97983976690996 -2.29183751171424 H -2.51575016452467 -1.23919646877561 -3.38233237669168 H -5.45185743876184 -3.43629238435878 -1.00277909764563 Fe -2.99686123035307 -2.02522455040452 -0.76095030272123 P -5.27289197785376 -0.20875477617940 1.00787266045020 P -5.60350678738906 -0.68626011460678 -2.45196227578369 C -5.81985950710139 -1.29434906764172 2.38893839684450 C -5.72154856794026 -0.91267431847459 3.72828426196700 C -6.35443273211398 -2.54829208531000 2.06717065671754 C -6.15015761284852 -1.77694982213851 4.73196361830670 H -5.31815675674833 0.06170773885692 3.98879705304373 C -6.77376752141114 -3.41087062296355 3.07380845819169 H -6.45627008805436 -2.85029285696826 1.02646188085566 C -6.67310797254576 -3.02522444060977 4.40806840462101 H -6.07718138746126 -1.46994549458730 5.77137533817095 H -7.19216723618862 -4.37714207829526 2.80950062494298 H -7.01052383646927 -3.69469745670032 5.19399678004365 C -5.06810830378036 1.44342089427630 1.77405984679667 C -6.15865593267675 2.31816012488220 1.72038096428902 C -3.88321244166798 1.85527409053176 2.39001225630058 C -6.06961061856676 3.58304049392686 2.29066137772012 H -7.07595457305330 2.00140821862956 1.22603689910344 C -3.79628766368381 3.12518639267959 2.95248338098011 H -3.02973260657047 1.18371453213625 2.42715902693858 C -4.88757278613419 3.98852739214939 2.90538115973360 H -6.92106510353852 4.25581197727947 2.24658244598498 H -2.87274953066666 3.44077400531317 3.42937695893413 H -4.81540537286650 4.97978969187361 3.34372335102631 C -6.47800724478833 -1.10429963679949 -4.00473999483015 C -7.05228589070826 -0.08499290721995 -4.77255882320194 C -6.69749702573426 -2.43846474664929 -4.35482924285777 C -7.82758451087675 -0.40090161497763 -5.88264928502131 H -6.90056031466615 0.95657857840524 -4.50056436062890 C -7.48579203284657 -2.74804542996637 -5.45754900290995 H -6.28179738128248 -3.24133537520215 -3.75485203714927 C -8.04999442108589 -1.73252825109355 -6.22353842169436 H -8.27115160773714 0.39608328399257 -6.47241298294797 H -7.67115969517934 -3.78956274497025 -5.70094138898015 H -8.67127279766418 -1.97811288013953 -7.07982411293543 C -4.66575382226293 0.82363571757648 -2.92069743908693 C -3.95554909507834 0.89206690788010 -4.12469475656114 C -4.67591252635213 1.93285430348462 -2.07243269508769 C -3.23496786034775 2.03573490905466 -4.44855184893378 H -3.98615481100880 0.05617465043061 -4.81889167242178 C -3.95681678293360 3.07912033563756 -2.39969822928499 H -5.25374400548590 1.90009210525863 -1.15109952638020 C -3.22847319787596 3.12842629870155 -3.58363639289705 H -2.68488124987262 2.07866318471811 -5.38425683131543 H -3.97447914030875 3.93385673323119 -1.72964209347526 H -2.66798192020710 4.02235053194103 -3.84199643921485 Ni -6.74370570948958 -0.40938069305600 -0.63448861846655 C -8.44392661765134 -0.78750400228536 -1.18612090777471 C -9.78980573950601 0.25004649571417 0.50638020864156 H -10.07799008847375 0.40660622870015 1.54274672906607 C -10.51783713612485 0.80415742467223 -0.52378651391426 H -11.35192106318334 1.47187746251659 -0.31685104962852 O -7.89401299682439 -2.72822963676181 -1.46049241629295 S -8.89967607355314 -3.80689690524623 -1.89731604865289 O -8.22642361240073 -4.89486754261577 -2.62046197792574 O -10.15600756843778 -3.25692540300897 -2.41479050133987 C -9.34402487990028 -4.56553322268852 -0.21967995769142 F -8.24282045373801 -5.08730562404134 0.36342321053736 F -9.84586670612190 -3.63310234816708 0.60995070356510 F -10.24786539352517 -5.54084486691185 -0.36276453472855 C -9.32409028556508 -0.30089987089781 -2.16553169990217 H -9.20187879759326 -0.55879124166095 -3.21436563186554 C -8.70948977885590 -0.60264653363215 0.18576158938825 N -10.29972339758468 0.52883880221067 -1.83067427541996 H -8.28076531988101 -1.23943093597266 0.95744438864629 *