%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                -1.17034900   -1.27061800   -3.94757400
 Fe                -3.16361500    1.65698300    2.03109800
 Fe                 1.26999900   -3.49750200    1.99851100
 Fe                 3.15373100    2.87673700   -0.09529500
 N                 -1.09985300    1.55232200   -2.76442800
 N                 -2.09917700    2.77950200   -0.60625500
 N                 -2.60278300   -2.42139400   -1.50086700
 N                 -3.05390300   -1.17082900    0.87634300
 N                 -0.44186300    1.46625800    3.40918400
 N                  1.65590500   -1.64152200   -2.84191200
 N                 -1.55169700   -3.39568800    0.82532300
 N                  0.42255200    3.34485200   -1.40678900
 N                  1.17538100   -0.61667700    3.02151000
 N                  2.68912900   -2.47338600   -0.50342700
 N                  3.08439900    0.05289800   -1.28867100
 N                  2.16407000    1.89185200    2.62925300
 N                  4.36251600    3.82014100   -2.79445100
 N                  3.14222000    5.76583600    1.03429100
 N                  6.02096900    2.29858800    0.93859800
 N                 -3.30824500    4.56106800    3.11758300
 N                 -5.99110300    1.87059600    0.76158600
 N                 -4.36854400    0.46456300    4.63153700
 N                  1.47745700   -6.37958000    0.86459100
 N                  4.05137400   -3.71565100    3.36618000
 N                 -0.07667200   -4.52901600    4.59869100
 N                 -1.07872700   -4.13714900   -5.12793900
 N                  0.17059500   -0.08880900   -6.48642500
 N                 -4.00175500   -0.69979300   -5.09032100
 C                 -1.14242400    0.44988700   -3.20090300
 C                 -2.02145800   -1.97323700   -2.43545900
 C                 -2.47810300    2.34014700    0.42737600
 C                 -3.05472300   -0.07531200    1.33611200
 C                 -1.48293400    1.53193200    2.83972500
 C                  0.54531700   -1.53455300   -3.24232900
 C                  1.46237800    3.20152900   -0.85530500
 C                 -0.44128000   -3.40691700    1.24612600
 C                  1.16746900   -1.73146300    2.60671500
 C                  3.09200800    1.13237400   -0.79757300
 C                  2.53721000    2.30292000    1.57913400
 C                  2.12426100   -2.87869400    0.45703900
 C                  3.17508700    4.66149800    0.59161600
 C                  3.90813400    3.46813600   -1.75190600
 C                  4.92518800    2.53943300    0.54011800
 C                 -0.35412200   -0.55390400   -5.52307600
 C                 -1.12592000   -3.02652900   -4.69986300
 C                 -2.90950500   -0.93002600   -4.67364200
 C                 -3.28524500    3.44161800    2.71241800
 C                 -4.91339000    1.79810500    1.26314200
 C                 -3.92150900    0.93875900    3.63440300
 C                  2.98308700   -3.64394300    2.84482100
 C                  1.41229700   -5.28451600    1.32737200
 C                  0.44499900   -4.13536100    3.60296500
 Co                -1.28855600    3.34330400   -2.20797800
 N                 -3.08814500    3.42385500   -3.14917400
 N                 -1.58783700    5.27933100   -1.68188700
 N                 -0.47104800    4.03501300   -3.93208700
 C                 -4.04621700    2.36548900   -2.73412100
 C                 -3.68364900    4.78207600   -2.88591600
 C                 -2.73677900    3.24927600   -4.59188700
 C                 -3.07762200    5.39818500   -1.64249600
 C                 -0.97791500    6.14567600   -2.75266100
 C                 -1.03311700    5.64767400   -0.35483200
 C                  0.63478200    3.19609000   -4.46159500
 C                  0.06341200    5.37471300   -3.53998200
 C                 -1.56815400    4.14299400   -4.95836600
 H                 -4.91883200    2.37844200   -3.42022100
 H                 -3.56239100    1.37539600   -2.78101800
 H                 -4.38989000    2.55174800   -1.70253700
 H                 -3.51830200    5.42467300   -3.76972600
 H                 -4.78107800    4.69222400   -2.76766600
 H                 -2.48450700    2.18452500   -4.74412000
 H                 -3.61967500    3.48141900   -5.22582100
 H                 -3.41832100    4.86795200   -0.73405400
 H                 -3.37265800    6.46566900   -1.55019700
 H                 -1.78227500    6.51735600   -3.41381800
 H                 -0.51698200    7.04040100   -2.29130900
 H                 -1.34918500    6.68269100   -0.10677100
 H                 -1.41397400    4.95553100    0.41686900
 H                  0.06903400    5.59821100   -0.37354800
 H                  1.12651200    3.73318900   -5.29988600
 H                  1.37638100    3.00784400   -3.66607600
 H                  0.23868600    2.23584000   -4.83280000
 H                  0.96841400    5.19495600   -2.93058400
 H                  0.36706400    5.94242900   -4.44592600
 H                 -1.88310500    5.19912400   -5.03974700
 H                 -1.17639100    3.85887100   -5.95431300
 Co                 1.27843700    0.97965900    4.04176200
 N                  3.06012900    0.39744400    4.81117900
 N                  1.43644000    2.64664800    5.16989500
 N                  0.40273300    0.08776400    5.64612700
 C                  4.07955000    0.04712300    3.78620500
 C                  3.56631500    1.51315700    5.68854100
 C                  2.71723400   -0.81956600    5.60882400
 C                  2.91324300    2.82938300    5.31371100
 C                  0.77011300    2.37888300    6.49227000
 C                  0.84016800    3.84841800    4.53442500
 C                 -0.64811200   -0.91261400    5.32411900
 C                 -0.22055800    1.23984000    6.36645900
 C                  1.49135500   -0.56090600    6.46131800
 H                  4.94398200   -0.43718000    4.28666300
 H                  3.64868500   -0.65387600    3.05099700
 H                  4.42130800    0.95573200    3.26273700
 H                  3.36720600    1.25656600    6.74499300
 H                  4.66627500    1.59479200    5.59180100
 H                  2.54064300   -1.64441700    4.89518500
 H                  3.58171400   -1.10925600    6.24442100
 H                  3.28926700    3.19024600    4.33912400
 H                  3.12772500    3.60639200    6.07860900
 H                  1.54645400    2.15227300    7.24573200
 H                  0.25317000    3.29297400    6.84343100
 H                  1.05387400    4.73587800    5.16606800
 H                  1.27745300    3.99832700    3.53108400
 H                 -0.25222800    3.72129600    4.43502400
 H                 -1.17315800   -1.19405700    6.26127500
 H                 -1.37646100   -0.48398800    4.61477800
 H                 -0.19499200   -1.81684200    4.88504900
 H                 -1.10567600    1.54604400    5.77836300
 H                 -0.57091300    0.91463600    7.36984000
 H                  1.73054200    0.09086200    7.32147400
 H                  1.12097900   -1.51395900    6.88611300
 Co                -3.27425000   -2.92535900    0.20099300
 N                 -3.60338600   -4.78850300   -0.50927600
 N                 -4.06147900   -3.55693300    1.96528100
 N                 -5.16906700   -2.47287600   -0.36752100
 C                 -2.39916700   -5.43059600   -1.09396400
 C                 -4.13629500   -5.62713300    0.62162100
 C                 -4.62523800   -4.57237200   -1.57912700
 C                 -3.76023800   -5.02090200    1.95856700
 C                 -5.54175400   -3.28167500    1.93809500
 C                 -3.45698800   -2.93815400    3.17306600
 C                 -5.27126300   -1.28045200   -1.24940700
 C                 -5.86767000   -2.20070600    0.92574600
 C                 -5.73752100   -3.68090800   -1.06440400
 H                 -2.69324200   -6.39818900   -1.55179400
 H                 -1.96413600   -4.77501300   -1.86929300
 H                 -1.64274400   -5.60877400   -0.30950300
 H                 -5.23311300   -5.71384800    0.51836900
 H                 -3.73537200   -6.65638400    0.54532000
 H                 -4.10316800   -4.09568200   -2.42907300
 H                 -5.03030600   -5.54860900   -1.92222600
 H                 -2.67624100   -5.12587800    2.15200200
 H                 -4.30681200   -5.52501300    2.78461400
 H                 -6.08042100   -4.22003100    1.71214400
 H                 -5.87981200   -2.96746400    2.94472200
 H                 -3.81406900   -3.48227500    4.07274100
 H                 -2.35687000   -3.00647000    3.11870400
 H                 -3.75690200   -1.87965000    3.25165200
 H                 -6.34128600   -1.01000700   -1.36926200
 H                 -4.73182200   -0.43109400   -0.79729500
 H                 -4.83701100   -1.50150100   -2.23906800
 H                 -5.52901700   -1.21083500    1.28133100
 H                 -6.96446800   -2.14056100    0.75688400
 H                 -6.39289200   -4.22674500   -0.36163500
 H                 -6.38427400   -3.35872700   -1.90351100
 Co                 3.36136600   -1.64847100   -2.05317500
 N                  5.25751700   -1.65831600   -1.32096700
 N                  3.76270300   -3.46610000   -2.85320100
 N                  4.12860800   -0.83655800   -3.74672200
 C                  5.35123400   -1.43289700    0.14466900
 C                  5.87567200   -2.98554800   -1.67360400
 C                  5.92087600   -0.53324200   -2.04864500
 C                  4.80302600   -4.02160100   -1.93533400
 C                  4.29228400   -3.24994300   -4.24659000
 C                  2.59950600   -4.38858300   -2.88805300
 C                  3.47176500    0.42959700   -4.16398100
 C                  3.87642800   -1.89094700   -4.77586100
 C                  5.60062500   -0.60761500   -3.52892400
 H                  6.41821400   -1.30619700    0.42411600
 H                  4.79514600   -0.52237600    0.42512200
 H                  4.93050600   -2.29672700    0.68740400
 H                  6.52585800   -2.85490800   -2.55752400
 H                  6.53598900   -3.32067000   -0.85020300
 H                  5.55176800    0.41006700   -1.60740400
 H                  7.01972300   -0.57296500   -1.88624000
 H                  4.28791300   -4.30082700   -0.99770100
 H                  5.24489100   -4.94248100   -2.37327300
 H                  5.39318500   -3.35017100   -4.23142800
 H                  3.91639100   -4.04760400   -4.91647400
 H                  2.94364000   -5.39005100   -3.22154100
 H                  2.15747000   -4.47218700   -1.87950800
 H                  1.83322600   -4.01402900   -3.58805600
 H                  3.80424700    0.68712800   -5.19179900
 H                  2.37471900    0.30425400   -4.15589700
 H                  3.75327000    1.24798700   -3.48013100
 H                  2.79546900   -1.86592600   -5.00648200
 H                  4.43081800   -1.64900300   -5.70825800
 H                  6.16666800   -1.42241300   -4.01657900
 H                  5.91127700    0.32983100   -4.03022900
 H                  1.11524400    1.35589500    0.21726700
 H                  0.49668000    0.73372800    1.47661600
 H                 -0.17976800   -0.10712500   -0.05340500
 H                 -1.22136000   -1.25561500   -0.11147500
 O                  0.24844900    1.18715400    0.64460400
 O                 -0.31748000   -1.03678600   -0.39525500

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
****








