%nprocshared=24
%mem=120GB
#p opt freq=(NoRaman) ub3lyp/genecp scrf=(smd,solvent=thf) nosymm scf=xqc EmpiricalDispersion=GD3 Int=Grid=UltraFine

Cobalt SM (Z/eq) DPEPhosIso1

1 4
  Co  0.82864536706795      0.34963553722849     -0.34619545724856
  P   -1.47730043243791      0.41569972816442      0.29921181604860
  P   1.32462815031166      0.69394346639808     -2.66041462944579
  C   -1.96159376943317      1.69871899433471      1.49310994370996
  C   -3.26510819862996      1.73765488249699      2.02142428711194
  C   -1.00873433514119      2.64765728605529      1.89893745960203
  C   -3.61825072175399      2.73941877506705      2.92532996962882
  H   -3.99737007977053      0.97996168107171      1.73090130131234
  C   -1.37113119311606      3.64367082909247      2.81316078888500
  C   -2.67226383721565      3.69456809884187      3.31956653722588
  H   -4.63134553087862      2.77448413707480      3.33266546471335
  H   -0.62707296014475      4.37534256196220      3.13547779527036
  H   -2.95304984861890      4.47282455358272      4.03317670529846
  C   0.35814989036232      2.04817894478199     -3.41165444827931
  C   0.17719170158819      2.12769956529895     -4.80211035749173
  C   -0.23427960560730      3.00622648835223     -2.57694936419030
  C   -0.59527731906411      3.15385242109756     -5.34683979944037
  H   0.63335945328526      1.38178423821496     -5.45681414538366
  C   -1.00993922743849      4.03035363198728     -3.12655043901275
  C   -1.19413430425657      4.10216087965783     -4.50987957273173
  H   -0.73873038661112      3.21343959140765     -6.42840582243022
  H   -1.47790169233993      4.76690305181389     -2.47064163986766
  H   -1.80743983653993      4.89729448756074     -4.94043932143957
  C   -2.43822816534424      0.70807048299367     -1.22470999776394
  C   -3.41764512240806      1.70152694187538     -1.36037764569466
  C   -2.02032920317626      0.01421890399328     -2.37468044709811
  C   -3.95079532223054      2.00383360100045     -2.61491416051360
  H   -3.74191803929074      2.26382324384436     -0.48402106789072
  C   -2.53747145963530      0.31279432888801     -3.63356356287742
  C   -3.50025799061535      1.31962651402818     -3.74617709724942
  H   -4.70437560819864      2.78766690575681     -2.71235661014726
  H   -2.17636203213525     -0.21633700992478     -4.51521408803785
  H   -3.89468471430143      1.57721040215170     -4.73159670257018
  C   -2.07084496183206     -1.15353800766159      1.02673085943030
  C   -1.65743193065543     -1.47142939390555      2.33343755166474
  C   -2.86461560647353     -2.06176310517202      0.31258186424510
  C   -2.03502827396816     -2.68339713975549      2.91403979931551
  H   -1.06003919102001     -0.75845436320112      2.90894731312198
  C   -3.24618604325855     -3.27103928332732      0.90245065231000
  H   -3.20175515194933     -1.82024892868957     -0.69649132150612
  C   -2.83144343451030     -3.58510303485864      2.19913203590271
  H   -1.71396135230744     -2.92271445824250      3.93075364806141
  H   -3.87613497296249     -3.96948471267992      0.34655413227922
  H   -3.13765208728538     -4.52800173495566      2.65843835176294
  C   0.85401467857946     -0.79784358706958     -3.61718745537232
  C   -0.32395333393653     -1.45702527960473     -3.22752782851150
  C   1.59748798180334     -1.33974298356412     -4.67576955767404
  C   -0.74929648326251     -2.62925836832106     -3.84429533458879
  C   1.17061111098985     -2.50751806435777     -5.31636879475867
  H   2.51905848262470     -0.85036656463687     -4.99522963584748
  C   0.00296543144689     -3.15391004463163     -4.89977673184408
  H   -1.66101963338870     -3.11440089830756     -3.49104321636988
  H   1.75967343153142     -2.91925519095135     -6.13852576935911
  H   -0.32662314522740     -4.06962941504099     -5.39576205187663
  C   3.06631426676610      1.03215351007524     -3.08097352998219
  C   3.46704362932034      2.32754127875258     -3.44567228167489
  C   4.03495980545509      0.02446982766721     -2.92354935739016
  C   4.81907026193792      2.60802665593300     -3.65797206841616
  H   2.72470601476371      3.11813902088120     -3.56692965522010
  C   5.38224653836652      0.31097243562936     -3.14406308387078
  H   3.75507242246611     -0.98561693854575     -2.61847516397801
  C   5.77730194640308      1.60192594917433     -3.51002891664925
  H   5.12425357720442      3.61640404228500     -3.94720263514442
  H   6.12378671549351     -0.47970360857393     -3.01294067953114
  H   6.83315431603071      1.82535603026335     -3.68125030997624
  C   2.44697776397454      0.62325991394125      1.92040917110069
  O   1.86792075238578      1.29830776126788      0.82999938359779
  C   1.54899969548399     -1.97379691365662     -0.35755931288572
  H   2.38044353725570     -2.05284333896335     -1.05912879720766
  H   0.60639536318264     -2.46073582910628     -0.62319951833125
  C   1.71660212120772     -1.45417079582096      0.88096958298473
  H   0.86972809097263     -1.52979278232786      1.57229738248267
  C   2.94948125357694     -0.76806241948872      1.45757825613863
  C   3.50235990906173     -1.59825468950043      2.63149257674659
  C   4.83073449780037     -1.41670141262469      3.05774039422991
  C   2.71622232454355     -2.52715110104845      3.33419237153695
  C   5.34771720972903     -2.12284829752426      4.14527594503828
  H   5.47225182671500     -0.69010882859517      2.56074330362440
  C   3.23319164437649     -3.24090285590246      4.42032269265756
  H   1.68400560169607     -2.71789942169260      3.03840448494512
  C   4.55194248701133     -3.04168185948729      4.83325878974548
  H   6.37656044666959     -1.93746332328360      4.46376135018761
  H   2.59747115007341     -3.95907999293734      4.94379515287385
  H   4.95706498186069     -3.59937466768915      5.68086027740051
  C   4.04434225156842     -0.57217880079730      0.38307261491429
  H   3.62961845173459      0.02056358004979     -0.43915239292202
  H   4.86033267232651      0.03486517868913      0.80376406326365
  O   4.52767162431425     -1.76904226270827     -0.18703826639562
  H   4.88007475483703     -2.32488695971826      0.52352968009599
  C   3.50717652664828      1.48138542751002      2.58707375275658
  C   3.79035809219319      1.32025531729239      3.95028105959588
  C   4.24539440211887      2.41397857839959      1.84680288397994
  C   4.82129488739504      2.04354662600038      4.55393845272549
  H   3.21241785791767      0.60671308296495      4.54220651610748
  C   5.26959981769729      3.14823546293320      2.45165783548592
  H   4.00090221145659      2.56193933027499      0.79359632672513
  C   5.56887921079786      2.95686809000561      3.80422386067144
  H   5.04728261520389      1.88567458899511      5.61167716702375
  H   5.83995094150528      3.87076253585135      1.86285497128264
  H   6.37348447716507      3.52583969132406      4.27633557207786
  H   1.67201528099783      0.42270740022948      2.69099166180302
  H   -0.09587610654957      2.95111493357701     -1.49350461645625
  H   0.01755901256606      2.58798456033640      1.52323119964796
  O   -1.04626827489915     -0.94543729752733     -2.16123234980289

-C -P -O -H 0
6-31g(d)
****
-Co 0
LANL2DZ
****

-Co 0
LANL2DZ

