%chk=fe4co4_H2O_sp.chk
%mem=24000MB
%nprocshared=14
#p pbepbe/gen SCF=(DIRECT,CONVER=6,XQC,FERMI) nosymm nofmm Pop=(Full) 5D 7F cphf(conver=7) freq INT=(Acc2E=11,Grid=Ultrafine) SCFCYC=500 EmpiricalDispersion=GD3 Density=current Prop=EFG scrf=(SMD,solvent=water)

Title

-4 1
 Fe                -1.19492200   -1.04665600   -3.92511700
 Fe                -3.32746300    1.57623800    2.05393500
 Fe                 1.33693300   -3.46786700    2.08383500
 Fe                 3.18813000    2.68966400   -0.19713000
 N                 -1.27052200    1.78159200   -2.80158600
 N                 -2.11816000    2.73164100   -0.48726600
 N                 -2.47036200   -2.22729900   -1.42410100
 N                 -3.25379800   -1.24162000    0.90707400
 N                 -0.52694200    1.27217300    3.20254900
 N                  1.58003000   -1.54851300   -2.76842500
 N                 -1.41759100   -3.11954200    0.83642200
 N                  0.37709700    3.15020700   -1.26792400
 N                  1.22454100   -0.69520700    3.32590500
 N                  2.61297800   -2.44500000   -0.48286900
 N                  3.33068600   -0.08453400   -1.43732500
 N                  1.97037400    1.66121600    2.39577800
 N                  4.32720300    3.83769900   -2.84799900
 N                  3.13039400    5.49729900    1.12831800
 N                  6.05091400    2.14713200    0.87173400
 N                 -3.42711300    4.45722000    3.21157200
 N                 -6.15845100    1.84706300    0.80596600
 N                 -4.48710000    0.38829400    4.67853700
 N                  1.50421600   -6.29793900    0.81679500
 N                  4.12750000   -3.76163300    3.41282800
 N                 -0.08223600   -4.61040800    4.59627300
 N                 -1.15032700   -3.92868500   -5.07932000
 N                  0.16645700    0.07787500   -6.47992000
 N                 -4.03439300   -0.51018900   -5.05846800
 C                 -1.22684100    0.67228900   -3.21494200
 C                 -1.97256100   -1.73717300   -2.38047000
 C                 -2.58701700    2.26740200    0.49608400
 C                 -3.25330300   -0.14128600    1.34402000
 C                 -1.61631800    1.37707700    2.74753300
 C                  0.49583400   -1.34209000   -3.19768700
 C                  1.46999700    2.95794300   -0.85136600
 C                 -0.33837300   -3.23242400    1.30916900
 C                  1.24822300   -1.76539000    2.81725200
 C                  3.23379400    0.98952000   -0.94785500
 C                  2.45424000    2.02234200    1.37683600
 C                  2.12058000   -2.80323900    0.53256000
 C                  3.16678700    4.42923900    0.60207100
 C                  3.90481100    3.40624100   -1.82110500
 C                  4.95650700    2.38061300    0.46366600
 C                 -0.36818700   -0.36232600   -5.51056000
 C                 -1.16945600   -2.81434900   -4.65842900
 C                 -2.93885500   -0.73058800   -4.64535300
 C                 -3.40821800    3.34760700    2.77865600
 C                 -5.08037200    1.76138800    1.30509300
 C                 -4.06167400    0.85898900    3.67032100
 C                  3.05540100   -3.67417500    2.90077200
 C                  1.44753100   -5.22083700    1.32255200
 C                  0.47990200   -4.18391300    3.63644600
 Co                -1.31278600    3.46927900   -2.00238400
 N                 -3.10992900    3.85238700   -2.85642100
 N                 -1.41565300    5.31699800   -1.17013600
 N                 -0.46424500    4.35403200   -3.61959400
 C                 -4.14923000    2.82623300   -2.59188200
 C                 -3.57700900    5.19536800   -2.36053000
 C                 -2.79650100    3.87072300   -4.31781300
 C                 -2.88652500    5.56097300   -1.06091000
 C                 -0.75235400    6.28661500   -2.11234200
 C                 -0.79594300    5.41830700    0.17652900
 C                  0.54509200    3.51881800   -4.31785800
 C                  0.20004500    5.56268900   -3.04354800
 C                 -1.56917500    4.72088800   -4.57454800
 H                 -5.04623500    3.05519500   -3.20480000
 H                 -3.77168100    1.82540000   -2.86573600
 H                 -4.42897300    2.82929300   -1.52477900
 H                 -3.38320200    5.95285900   -3.14139200
 H                 -4.67410800    5.17718000   -2.21213500
 H                 -2.62603900    2.82167800   -4.62491700
 H                 -3.66836700    4.25809800   -4.88778700
 H                 -3.25785400    4.94040200   -0.22430300
 H                 -3.07661400    6.62569100   -0.80525000
 H                 -1.53136700    6.82587300   -2.68124900
 H                 -0.20483100    7.05494700   -1.53279500
 H                 -1.03997000    6.41038000    0.61102300
 H                 -1.19205400    4.62665900    0.83650900
 H                  0.30000400    5.31525600    0.10113400
 H                  1.03688100    4.12966700   -5.10379100
 H                  1.30826000    3.16842700   -3.60177500
 H                  0.06084800    2.64471400   -4.78612000
 H                  1.09849800    5.21382800   -2.50126000
 H                  0.53584500    6.23636100   -3.86118400
 H                 -1.80042200    5.79611600   -4.46354500
 H                 -1.22308700    4.58511500   -5.61753300
 Co                 1.16430200    1.05880400    3.97011700
 N                  2.96221100    0.82343600    4.87285300
 N                  1.14560400    2.94656800    4.70804000
 N                  0.31408600    0.46899300    5.71407500
 C                  4.04682200    0.35901400    3.97088700
 C                  3.34338400    2.14192200    5.49314500
 C                  2.69142900   -0.22781500    5.90007000
 C                  2.59674900    3.28245600    4.82914200
 C                  0.46522200    2.90946600    6.05065000
 C                  0.47919400    3.93879800    3.82497700
 C                 -0.63614900   -0.66433900    5.58040000
 C                 -0.42404600    1.68744300    6.16630100
 C                  1.42327700    0.09793200    6.66287400
 H                  4.94209400    0.11445300    4.58019800
 H                  3.72150100   -0.54420400    3.42516500
 H                  4.30578700    1.14908600    3.24589400
 H                  3.13205700    2.10540300    6.57733000
 H                  4.43529500    2.29816800    5.39577000
 H                  2.59425400   -1.18814100    5.35919900
 H                  3.55615700   -0.31108800    6.59340900
 H                  2.97472900    3.46476000    3.80614100
 H                  2.72076000    4.22130000    5.41076900
 H                  1.23608700    2.91495000    6.84298100
 H                 -0.13542400    3.82897800    6.19166200
 H                  0.66290900    4.95805500    4.22519000
 H                  0.89173000    3.86891800    2.80322000
 H                 -0.60791700    3.75325100    3.79361700
 H                 -1.14320300   -0.82629100    6.55470100
 H                 -1.39498000   -0.43240900    4.81280700
 H                 -0.09798800   -1.58370700    5.29265900
 H                 -1.31747500    1.78411900    5.52214000
 H                 -0.77173600    1.55369400    7.21335700
 H                  1.58510700    0.93206700    7.36998200
 H                  1.11650600   -0.77289200    7.27439000
 Co                -3.14682300   -2.95060000    0.15818000
 N                 -3.08524800   -4.80568500   -0.65640700
 N                 -3.90750100   -3.81898700    1.82840000
 N                 -5.05006500   -2.81317200   -0.52268700
 C                 -1.75067700   -5.19012000   -1.18347700
 C                 -3.52636500   -5.78962200    0.39446300
 C                 -4.06104700   -4.71595300   -1.78468400
 C                 -3.35111400   -5.20534300    1.78217800
 C                 -5.40759200   -3.81346700    1.70333300
 C                 -3.50521400   -3.16702800    3.09901800
 C                 -5.31839300   -1.61009500   -1.35019100
 C                 -5.85783100   -2.74087300    0.73254000
 C                 -5.34488800   -4.05928400   -1.31540400
 H                 -1.84605900   -6.14180400   -1.74747200
 H                 -1.37203600   -4.40166500   -1.85707900
 H                 -1.03727500   -5.32937600   -0.35348900
 H                 -4.58190300   -6.06254500    0.21142700
 H                 -2.94051000   -6.72473600    0.30103400
 H                 -3.57974300   -4.12123600   -2.58332600
 H                 -4.26754500   -5.72997900   -2.19009300
 H                 -2.28162500   -5.13805500    2.05539300
 H                 -3.85692200   -5.84144800    2.54051800
 H                 -5.74423400   -4.81388200    1.37596400
 H                 -5.86523400   -3.64304700    2.69724400
 H                 -3.85152400   -3.79013300    3.95035100
 H                 -2.40628900   -3.07304700    3.14372100
 H                 -3.95811600   -2.16394600    3.17676700
 H                 -6.40690300   -1.55141300   -1.56082400
 H                 -5.00448000   -0.70145700   -0.80669600
 H                 -4.76495700   -1.66892800   -2.30278000
 H                 -5.70534300   -1.73100400    1.15794500
 H                 -6.93836800   -2.85326100    0.49739300
 H                 -5.93992100   -4.75048800   -0.69121400
 H                 -5.97974900   -3.80799800   -2.18709700
 Co                 3.30718800   -1.83033200   -2.10531600
 N                  5.20771000   -2.12878900   -1.46520300
 N                  3.34964500   -3.72785100   -2.82151200
 N                  4.09985900   -1.24649100   -3.87908100
 C                  5.42069800   -1.84353200   -0.02378400
 C                  5.57540400   -3.55751900   -1.76726000
 C                  5.99805400   -1.15795000   -2.28111500
 C                  4.33134400   -4.41024400   -1.92451200
 C                  3.83181000   -3.67389900   -4.24735000
 C                  2.04408100   -4.43287000   -2.75361600
 C                  3.64607500    0.08968300   -4.33920100
 C                  3.61789100   -2.29163400   -4.83248500
 C                  5.59951600   -1.25465100   -3.73957300
 H                  6.50951000   -1.86845500    0.19246600
 H                  5.02294500   -0.84389900    0.22425700
 H                  4.90946100   -2.59911200    0.59625900
 H                  6.19205200   -3.58410000   -2.68392000
 H                  6.21096100   -3.95967900   -0.95464900
 H                  5.78528400   -0.14987600   -1.87828800
 H                  7.08523000   -1.35380000   -2.15834000
 H                  3.82901700   -4.56705300   -0.95179600
 H                  4.59245700   -5.40809900   -2.33867100
 H                  4.89987800   -3.95712100   -4.27832000
 H                  3.29393100   -4.42841400   -4.85353600
 H                  2.19968800   -5.50480400   -2.99822200
 H                  1.62331000   -4.35090100   -1.73632900
 H                  1.33480200   -3.99620700   -3.47695700
 H                  4.01328000    0.25893600   -5.37333000
 H                  2.54338200    0.13569900   -4.33390200
 H                  4.04395300    0.87796100   -3.67741400
 H                  2.54377900   -2.09795800   -5.01064200
 H                  4.14809700   -2.19270800   -5.80417600
 H                  6.00128100   -2.17501300   -4.20121900
 H                  6.03292900   -0.40888100   -4.30779500
 H                  0.00860600    0.85378800   -0.28090000
 H                  0.03845300    0.13849300    1.06789400
 O                 -0.02701000   -0.04474800    0.10776400

H     0
S    3   1.00
     13.0107010              0.19682158D-01
      1.9622572              0.13796524
      0.44453796             0.47831935
S    1   1.00
      0.12194962             1.0000000
P    1   1.00
      0.8000000              1.0000000
****
C     0
S    5   1.00
   1238.4016938              0.54568832082D-02
    186.29004992             0.40638409211D-01
     42.251176346            0.18025593888
     11.676557932            0.46315121755
      3.5930506482           0.44087173314
S    1   1.00
      0.40245147363          1.0000000
S    1   1.00
      0.13090182668          1.0000000
P    3   1.00
      9.4680970621           0.38387871728D-01
      2.0103545142           0.21117025112
      0.54771004707          0.51328172114
P    1   1.00
      0.15268613795          1.0000000
D    1   1.00
      0.8000000              1.0000000
****
N     0
S    5   1.00
   1712.8415853             -0.53934125305D-02
    257.64812677            -0.40221581118D-01
     58.458245853           -0.17931144990
     16.198367905           -0.46376317823
      5.0052600809          -0.44171422662
S    1   1.00
      0.58731856571          1.0000000
S    1   1.00
      0.18764592253          1.0000000
P    3   1.00
     13.571470233           -0.40072398852D-01
      2.9257372874          -0.21807045028
      0.79927750754         -0.51294466049
P    1   1.00
      0.21954348034          1.0000000
D    1   1.00
      1.0000000              1.0000000
****
O     0
S    5   1.00
   2266.1767785             -0.53431809926D-02
    340.87010191            -0.39890039230D-01
     77.363135167           -0.17853911985
     21.479644940           -0.46427684959
      6.6589433124          -0.44309745172
S    1   1.00
      0.80975975668          1.0000000
S    1   1.00
      0.25530772234          1.0000000
P    3   1.00
     17.721504317            0.43394573193D-01
      3.8635505440           0.23094120765
      1.0480920883           0.51375311064
P    1   1.00
      0.27641544411          1.0000000
D    1   1.00
      1.2000000              1.0000000
****
Fe     0
S    6   1.00
  60923.6406430              0.14302254466D-02
   9147.8893982              0.10958790038D-01
   2081.3505927              0.54332554248D-01
    587.55977067             0.18884995009
    191.09043990             0.38253069946
     65.732730112            0.29308335984
S    3   1.00
    127.25891928            -0.10964564925
     14.830913010            0.64387631332
      6.0653307408           0.45472347323
S    3   1.00
     10.449943710           -0.22539639952
      1.7245228003           0.72164398156
      0.71772177325          0.44985492922
S    1   1.00
      0.91449828308D-01      1.0000000
S    1   1.00
      0.33706691021D-01      1.0000000
P    5   1.00
    773.43750995             0.94325735144D-02
    182.15149714             0.70029620575D-01
     57.547272758            0.26993651996
     20.614988935            0.52700011047
      7.6348557890           0.34284148028
P    3   1.00
      3.8719327990           0.33974402988
      1.4924724132           0.56842594005
      0.56061284958          0.23649365839
P    1   1.00
      0.1349150              1.0000000
D    4   1.00
     38.968133419            0.27879664382D-01
     10.800067078            0.14858319982
      3.6136457999           0.36905479496
      1.2129967888           0.47745100883
D    1   1.00
      0.36524393170           .31418142304
F    1   1.00
      1.5980000              1.0000000
****
Co     0
S    6   1.00
  65902.2082570              0.14284614936D-02
   9895.3896027              0.10946072783D-01
   2251.4305789              0.54285953890D-01
    635.61097084             0.18885179079
    206.78820681             0.38301634994
     71.179242971            0.29443551266
S    3   1.00
    137.77268040            -0.10990221736
     16.118079243            0.64455537395
      6.6030327710           0.45116787924
S    3   1.00
     11.479915788           -0.22593846910
      1.8956426324           0.72231409008
      0.78466232067          0.44903812296
S    1   1.00
      0.98425774432D-01      1.0000000
S    1   1.00
      0.35945741932D-01      1.0000000
P    5   1.00
    843.64358575             0.93866097254D-02
    198.76386994             0.69880208716D-01
     62.854963098            0.27037070345
     22.562842280            0.52904786880
      8.3713209127           0.34357029579
P    3   1.00
      4.2858719800           0.34027999036
      1.6508041817           0.56693392384
      0.61834231096          0.23617979783
P    1   1.00
      0.1413080              1.0000000
D    4   1.00
     42.927867612            0.28487788365D-01
     11.942533053            0.15206951283
      4.0046495664           0.37310913999
      1.3413193804           0.47549837676
D    1   1.00
      0.40015009743           .31346831424
F    1   1.00
      1.9030000              1.0000000
****






