%chk=fe4co4_2Li_H2O.chk
%mem=24000MB
%nprocshared=14
#p opt 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

-2 1
 Fe                -1.19917000   -0.99948100   -3.95523600
 Fe                -3.31409600    1.53429000    2.04519000
 Fe                 1.37190800   -3.46276000    2.15485100
 Fe                 3.19884100    2.67681900   -0.20382100
 N                 -1.26934400    1.81488900   -2.79803700
 N                 -2.11944900    2.74014200   -0.47837300
 N                 -2.37451700   -2.21087200   -1.42778300
 N                 -3.21789900   -1.27637200    0.88879900
 N                 -0.50622900    1.26914000    3.17954000
 N                  1.48837400   -1.52832300   -2.68067200
 N                 -1.33863000   -3.12466400    0.82118400
 N                  0.38043900    3.15444200   -1.24613100
 N                  1.25363800   -0.67414100    3.36501200
 N                  2.53864500   -2.40989900   -0.43150700
 N                  3.32481600   -0.09737800   -1.43516700
 N                  1.99954200    1.66185800    2.40282600
 N                  4.31660100    3.81492200   -2.86809200
 N                  3.16296800    5.48788600    1.11742300
 N                  6.06532600    2.11566600    0.84725800
 N                 -3.44164400    4.40208200    3.23395600
 N                 -6.14733800    1.77726700    0.79636400
 N                 -4.46342800    0.31067500    4.65777000
 N                  1.54663400   -6.30247100    0.91096600
 N                  4.14890100   -3.73448600    3.52009800
 N                 -0.06109600   -4.58883200    4.67051000
 N                 -1.13963400   -3.87480300   -5.12519100
 N                  0.12484700    0.15484300   -6.51794900
 N                 -4.05619200   -0.47086200   -5.06267000
 C                 -1.23621900    0.71551600   -3.23322800
 C                 -1.94766600   -1.70711700   -2.41145000
 C                 -2.58439200    2.25119500    0.49482700
 C                 -3.22491500   -0.17654800    1.32778400
 C                 -1.60194000    1.35824800    2.73522300
 C                  0.45780100   -1.29359600   -3.22873600
 C                  1.47803000    2.95860700   -0.84184100
 C                 -0.29028500   -3.24849500    1.36190800
 C                  1.27821600   -1.75360000    2.88112500
 C                  3.23680500    0.97961700   -0.94903500
 C                  2.47542000    2.01929800    1.37885800
 C                  2.14830500   -2.80927600    0.61851000
 C                  3.19267100    4.41894300    0.59349200
 C                  3.90278100    3.38828400   -1.83609900
 C                  4.97173400    2.35814000    0.44347300
 C                 -0.39582800   -0.29687100   -5.54792100
 C                 -1.16944500   -2.76197300   -4.70397500
 C                 -2.95684800   -0.68671600   -4.66206700
 C                 -3.41349300    3.29830500    2.78764700
 C                 -5.06971100    1.70455200    1.29783500
 C                 -4.03992800    0.79500300    3.65558600
 C                  3.08294000   -3.65844400    2.99682900
 C                  1.48998600   -5.22500200    1.41343000
 C                  0.50515200   -4.17051000    3.71140700
 Co                -1.30799900    3.49426000   -1.98295500
 N                 -3.10126600    3.89123700   -2.83424700
 N                 -1.40438400    5.33002400   -1.13099600
 N                 -0.45413200    4.39201200   -3.58817100
 C                 -4.14363000    2.86448300   -2.58158700
 C                 -3.56567500    5.22978300   -2.32290100
 C                 -2.78731700    3.92700900   -4.29549300
 C                 -2.87472800    5.57808700   -1.01922400
 C                 -0.73504900    6.30853400   -2.06020200
 C                 -0.78574800    5.41147500    0.21733600
 C                  0.55121800    3.56015600   -4.29661600
 C                  0.21589500    5.59092500   -2.99762300
 C                 -1.55672300    4.77578900   -4.53976200
 H                 -5.03956100    3.10341000   -3.19203200
 H                 -3.76909300    1.86560500   -2.86699100
 H                 -4.42292900    2.85629100   -1.51444600
 H                 -3.37017400    5.99593300   -3.09479000
 H                 -4.66275400    5.21162400   -2.17495400
 H                 -2.62207400    2.88162400   -4.61743400
 H                 -3.65760200    4.32583500   -4.85978000
 H                 -3.24839600    4.94914800   -0.18990600
 H                 -3.06062000    6.64042900   -0.75140100
 H                 -1.51052000    6.85828100   -2.62383600
 H                 -0.18539100    7.06680900   -1.46964800
 H                 -1.02793900    6.39803900    0.66492900
 H                 -1.18590000    4.61158700    0.86445100
 H                  0.31000600    5.30762000    0.14089000
 H                  1.04948200    4.18019300   -5.07106300
 H                  1.31053600    3.19362700   -3.58445700
 H                  0.06179700    2.69828700   -4.78206700
 H                  1.11250200    5.23201800   -2.45857400
 H                  0.55559100    6.27174100   -3.80755300
 H                 -1.78404500    5.85015600   -4.41453700
 H                 -1.20952100    4.65278900   -5.58390600
 Co                 1.17551600    1.08756600    3.98023600
 N                  2.96089600    0.87893200    4.91165800
 N                  1.13505500    2.98695500    4.68104900
 N                  0.30369300    0.52570700    5.72181400
 C                  4.06125300    0.40311400    4.03483700
 C                  3.32635700    2.21168500    5.51184700
 C                  2.68123500   -0.15398200    5.95525100
 C                  2.58266000    3.33415500    4.81534000
 C                  0.43602900    2.97173800    6.01478800
 C                  0.47403000    3.95944300    3.77216800
 C                 -0.63686600   -0.61708300    5.59904500
 C                 -0.44866700    1.74781500    6.14012800
 C                  1.40156000    0.18055200    6.69376100
 H                  4.95054300    0.18371600    4.66196900
 H                  3.75292600   -0.51768100    3.50880000
 H                  4.32135800    1.17748500    3.29359500
 H                  3.10144900    2.19409500    6.59369200
 H                  4.41850900    2.37244000    5.42539700
 H                  2.59579800   -1.12540500    5.43234700
 H                  3.53674400   -0.21909100    6.66170900
 H                  2.97416100    3.49907700    3.79443800
 H                  2.69261000    4.28477700    5.38024100
 H                  1.19516300    2.99698400    6.81787400
 H                 -0.17110000    3.89054100    6.12940500
 H                  0.64195100    4.98600000    4.16014900
 H                  0.90448200    3.87916000    2.75879300
 H                 -0.61089500    3.76343600    3.72740600
 H                 -1.15494900   -0.76262400    6.56997200
 H                 -1.38815200   -0.40698700    4.81806100
 H                 -0.08846700   -1.53828000    5.33736600
 H                 -1.33369400    1.82776000    5.48204500
 H                 -0.81050900    1.63135700    7.18431000
 H                  1.54868500    1.02932700    7.38623200
 H                  1.09057400   -0.67930200    7.31840700
 Co                -3.07225400   -2.97580900    0.12673400
 N                 -2.97821100   -4.81967200   -0.71246000
 N                 -3.84000400   -3.87184900    1.77311700
 N                 -4.96536800   -2.85174000   -0.57851900
 C                 -1.63553700   -5.18651200   -1.23154100
 C                 -3.41966800   -5.82172000    0.32229100
 C                 -3.94183100   -4.72737800   -1.85164300
 C                 -3.26758900   -5.25205500    1.71845300
 C                 -5.33955200   -3.88289700    1.62980600
 C                 -3.46595000   -3.23061700    3.05888200
 C                 -5.24310600   -1.64199600   -1.39532500
 C                 -5.78970900   -2.80361100    0.66800700
 C                 -5.23784100   -4.09198600   -1.39002600
 H                 -1.71648100   -6.13647900   -1.80031800
 H                 -1.26496400   -4.39302200   -1.90377600
 H                 -0.92922500   -5.32602600   -0.39566600
 H                 -4.46924600   -6.10506700    0.12291300
 H                 -2.82105900   -6.74811700    0.22459700
 H                 -3.45860600   -4.11966300   -2.63953900
 H                 -4.13059100   -5.73917400   -2.27050500
 H                 -2.20301600   -5.17906400    2.00910200
 H                 -3.77767200   -5.90075100    2.46279500
 H                 -5.65973400   -4.88332300    1.28659000
 H                 -5.80967300   -3.72953000    2.62046000
 H                 -3.82956100   -3.86450400    3.89451300
 H                 -2.36886900   -3.13565400    3.13264300
 H                 -3.92420200   -2.22994700    3.13706800
 H                 -6.33220200   -1.59363300   -1.60420300
 H                 -4.93966900   -0.73519500   -0.84285400
 H                 -4.69352400   -1.68734600   -2.35100700
 H                 -5.65449000   -1.79729400    1.10712500
 H                 -6.86506700   -2.92562700    0.41582500
 H                 -5.83324900   -4.79681400   -0.78199100
 H                 -5.86478200   -3.83533200   -2.26563800
 Co                 3.24561100   -1.84997400   -2.08293300
 N                  5.14116200   -2.19330100   -1.48476000
 N                  3.21351600   -3.75567100   -2.77577100
 N                  4.00040400   -1.30639500   -3.87616000
 C                  5.39417200   -1.90497600   -0.04937600
 C                  5.46720600   -3.63389400   -1.78334700
 C                  5.93773900   -1.24656900   -2.32434500
 C                  4.19842700   -4.45524500   -1.89480200
 C                  3.66245300   -3.73083100   -4.21393200
 C                  1.89163500   -4.42584800   -2.67230300
 C                  3.57107500    0.03681300   -4.34448700
 C                  3.47376400   -2.34993000   -4.80959900
 C                  5.50478600   -1.34438600   -3.77213700
 H                  6.48708000   -1.95591200    0.13800200
 H                  5.02949400   -0.89340500    0.20202300
 H                  4.88426800   -2.64780300    0.58720900
 H                  6.05378500   -3.68421600   -2.71832700
 H                  6.11734200   -4.04140600   -0.98535700
 H                  5.75832200   -0.23110100   -1.92357700
 H                  7.02125400   -1.46997800   -2.22153600
 H                  3.71857700   -4.59085000   -0.90760000
 H                  4.42113400   -5.46392500   -2.30441500
 H                  4.71997900   -4.04723600   -4.26607900
 H                  3.08712400   -4.47543400   -4.79739500
 H                  2.01330700   -5.50194400   -2.91693900
 H                  1.50179200   -4.33545400   -1.64367100
 H                  1.17832700   -3.97526100   -3.38338300
 H                  3.93592500    0.18554600   -5.38215000
 H                  2.47017300    0.11069300   -4.33809500
 H                  3.99230200    0.82134300   -3.69279200
 H                  2.40281100   -2.13069400   -4.97816800
 H                  3.99178300   -2.27336200   -5.78946100
 H                  5.87887000   -2.27272800   -4.24080500
 H                  5.93806700   -0.50814500   -4.35388100
 Li                 0.39418200   -1.60659600   -0.71320300
 H                 -0.12597002   -0.07915256    1.27876181
 H                  1.42895173    0.33725967    0.59914001
 O                  0.41734629    0.07459365    0.36987816
 Li                -0.38792829    1.47092611   -0.61697974

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
****
Li     0
S    5   1.00
    266.27785516             0.64920150325D-02
     40.069783447            0.47747863215D-01
      9.0559944389           0.20268796111
      2.4503009051           0.48606574817
      0.72209571855          0.43626977955
S    1   1.00
      0.52810884721D-01      1.0000000
S    1   1.00
      0.20960948798D-01      1.0000000
P    2   1.00
      1.4500000              0.2586000
      0.3000000              1.0000000
P    1   1.00
      0.0820000              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
****





