! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.95203099174212 1.63207906866178 -0.33447000531311 C -0.87712313634578 2.41298185140638 0.45419269783578 C 0.09103654573351 -0.62953038730779 0.85540702005377 C 0.53069277897034 2.37854075906545 -0.11033122661439 C 1.27776258152759 -0.09804204913007 0.02945039638643 C 1.37067565680549 1.36013349696572 -0.28162149352419 H -1.64296478820820 1.54452401907884 -1.38289425658791 H -0.86817137762964 2.07226467938911 1.49922270146430 H 0.41338875491142 -1.60378684805644 1.24584202025814 H 1.31714463003534 -0.64597961035141 -0.92369102922677 H -2.87628944496020 2.22429602543401 -0.32746565472030 H -1.17020750693241 3.46805868263932 0.49065380710246 H -0.06787372444055 0.00255711250022 1.73793242398576 H 2.20402136042451 -0.37864060130948 0.55540807326088 C -2.28697771062962 0.25003748879276 0.22584976923354 H -3.19599028687899 -0.10679539120150 -0.27732875108792 H -2.54658679489016 0.35033479619863 1.29172528667104 C -1.21868802769292 -0.83315969303880 0.06908844226593 H -1.66979198211242 -1.78074816965867 0.39161575872979 H -0.98229517897926 -0.94902831301173 -0.99575193132467 H 0.88774851751288 3.35948712327483 -0.43738050983222 Ni 2.99800244708076 1.81596358877914 -1.19285248272373 P 3.79151683508822 2.17162200195445 0.76204524580533 C 4.26130381119161 3.91786427085430 0.96254725053926 C 5.30198249577079 1.16689675614830 1.06245081026565 C 2.83477411688232 1.86101409513805 2.30217822760361 C 3.67524095028236 4.96346114199241 0.16292533498298 C 5.23328303628832 4.53860654954762 1.82406728827107 Fe 5.68085080335921 4.82941559887555 -0.14101802803195 C 6.05076904252641 1.27657783097952 2.23992514613206 C 5.70068039049445 0.25173159089223 0.08664059482479 C 2.89200722385442 0.62206088598660 2.94463446372950 C 1.98575185044674 2.85237014104114 2.80318509581896 C 4.28746951177809 6.19773945030570 0.52156709825998 H 2.92899154024353 4.81642955793205 -0.60666489374003 C 5.24573659461548 5.93605420943984 1.54386043683466 H 5.88350247678148 4.03731137906389 2.52537604259536 C 6.04783651105624 3.71343384817978 -1.79853947119903 C 7.21238431087254 0.53113701721437 2.40135057278502 H 5.71106413969797 1.92327325743612 3.04318342449988 C 6.86315068970459 -0.49692049264172 0.24960321837961 H 5.09911962451429 0.12751339538991 -0.80948502161360 C 2.10449293856754 0.37605318825117 4.06612669628467 H 3.55642790515830 -0.15416182910299 2.57600640028564 C 1.20488509978052 2.60482582110349 3.92500396347432 H 1.92967745129792 3.81821333692696 2.30931987279707 H 4.08911480501079 7.15736707506297 0.06359140264708 H 5.90514966389909 6.66345258320654 1.99881411904783 C 6.13544388200680 5.11215071317930 -2.11849122727056 C 7.02916407317079 3.44681701251984 -0.77850495007545 P 4.79189481644599 2.56225836239820 -2.45633734256993 C 7.62878318875394 -0.34621079342505 1.40041664105944 H 7.79106556762463 0.62740294140563 3.31562406831653 H 7.16427915899279 -1.19217182499203 -0.52874910269822 C 1.25852497929029 1.36412958509891 4.55655143970570 H 2.15399149679684 -0.59297057045024 4.55414610397701 H 0.54801251909750 3.38230907572270 4.30399117352611 C 7.14856109706260 5.69406074248582 -1.30387162109297 H 5.50538382304514 5.62959511802833 -2.82888311159400 C 7.70353719736003 4.66806603273425 -0.48384954638507 H 7.21236961228167 2.49135147166860 -0.30609196874724 C 5.80816183525168 1.23604855334234 -3.22987854846048 C 4.17209366732953 3.53373735971872 -3.88259806590610 H 8.53961017510524 -0.92388428412471 1.52949932136659 H 0.64282315902506 1.17057127883463 5.43016874837364 H 7.42095805185099 6.74091646273849 -1.28685631536669 H 8.47322593555513 4.79642705307631 0.26562684736381 C 5.15533667761009 0.07680451102345 -3.66795419442897 C 7.19537500656376 1.33538841410928 -3.36889043590465 C 4.91126265254453 3.64684769136507 -5.06290269208591 C 2.95349471153864 4.20088940024430 -3.76282625967014 C 5.88457392383904 -0.96088376931559 -4.23709783547775 H 4.07687283689107 -0.00765016458774 -3.56877634472460 C 7.91976828515305 0.28936819786563 -3.93436658083229 H 7.71426057293606 2.22936621841905 -3.03652724825176 C 4.43332137988742 4.42831237825308 -6.10799520265990 H 5.85263334180798 3.11438776823659 -5.16863719529455 C 2.47905959189552 4.98351853201000 -4.80996655836364 H 2.34425367464535 4.07010393406720 -2.87361080630063 C 7.26765340077883 -0.86041997829022 -4.36759951301502 H 5.36614481414018 -1.85196828266309 -4.57917510777896 H 8.99752832285516 0.37820047717296 -4.03847653875458 C 3.21882901507419 5.09959323215268 -5.98133340889248 H 5.00521536320302 4.50485786548886 -7.02833484238234 H 1.51414980009834 5.47194791120896 -4.71677529037442 H 7.83449586814379 -1.67525291398286 -4.80912105880463 H 2.84126353710022 5.69793924734637 -6.80569212333436 O 2.26036674429379 1.20613569858522 -2.89437083714907 S 0.83900260456452 1.26033670861302 -3.47308286333768 O 0.26038308779634 2.61091315899956 -3.48913279614847 O -0.00732692894997 0.13281694094165 -3.06179773243458 C 1.27994875562928 0.87941333103578 -5.27647282370145 F 2.11564839318610 1.79913163648680 -5.78116041596221 F 0.16370136928732 0.86425417091099 -6.01765191089067 F 1.87207382071670 -0.32542989595579 -5.37150427413864 *