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

Cobalt Psyn 5 coordinated with two OH, with colH and Cl nearby

1 4
 Co                 1.17356000    0.58345800   -0.31177800
 P                 -1.30100900    0.63868000    0.11096400
 P                  1.40790500    0.84243100   -2.81172200
 C                 -1.70885200    2.11209200    1.11544200
 C                 -2.87467700    2.22113400    1.88958600
 C                 -0.79209200    3.17732500    1.10093500
 C                 -3.11842700    3.38223700    2.62548700
 H                 -3.58579400    1.40087000    1.92108900
 C                 -1.03707400    4.33728800    1.83744300
 C                 -2.20372800    4.43966400    2.59964600
 H                 -4.02359300    3.46090800    3.22077300
 H                 -0.31913200    5.15264000    1.82130400
 H                 -2.39859100    5.33919200    3.17661000
 C                  0.36863200    2.09930700   -3.64336900
 C                  0.23115800    2.12178400   -5.04132000
 C                 -0.31521200    3.04518900   -2.86784700
 C                 -0.57405400    3.08454200   -5.64869000
 H                  0.74624500    1.38521500   -5.65139900
 C                 -1.12353500    4.00611900   -3.47824300
 C                 -1.25210500    4.02691700   -4.86841000
 H                 -0.67778300    3.09607600   -6.72999400
 H                 -1.65908600    4.72696900   -2.86707600
 H                 -1.88514900    4.77060100   -5.34430500
 C                 -2.34743400    0.73506000   -1.38615000
 C                 -3.41874900    1.62648100   -1.53558600
 C                 -1.95982300   -0.03558600   -2.49544100
 C                 -4.06792100    1.75673400   -2.76333800
 H                 -3.73173300    2.23862900   -0.69611500
 C                 -2.59441600    0.08815400   -3.72886100
 C                 -3.64824400    0.99474600   -3.85597200
 H                 -4.88996400    2.45813000   -2.86818200
 H                 -2.26672900   -0.50437500   -4.57561800
 H                 -4.14028900    1.10291900   -4.81810600
 C                 -1.87739500   -0.80742700    1.07879500
 C                 -1.60537300   -0.86935200    2.45732100
 C                 -2.48006800   -1.90636900    0.44871800
 C                 -1.93031200   -2.01257900    3.18756400
 H                 -1.13949300   -0.02900700    2.96012100
 C                 -2.79876300   -3.05015900    1.18478200
 H                 -2.70565200   -1.87779000   -0.61179200
 C                 -2.52269700   -3.10834700    2.55226600
 H                 -1.72282300   -2.04502700    4.25372100
 H                 -3.26902300   -3.89324000    0.68629900
 H                 -2.77296200   -3.99891600    3.12187500
 C                  1.00200800   -0.71672400   -3.69788700
 C                 -0.15710400   -1.41317400   -3.31722100
 C                  1.79224700   -1.26409800   -4.71947800
 C                 -0.51659800   -2.62120500   -3.90581000
 C                  1.43550800   -2.47008100   -5.32674300
 H                  2.69395600   -0.75068400   -5.03645000
 C                  0.28597700   -3.15022200   -4.91909700
 H                 -1.41393100   -3.12982700   -3.56823700
 H                  2.05977800   -2.87816000   -6.11594200
 H                  0.01174900   -4.09152800   -5.38573400
 C                  3.13567100    1.21591100   -3.29178200
 C                  3.49079100    2.40336000   -3.94580400
 C                  4.14405500    0.30993700   -2.91758400
 C                  4.83378000    2.68659600   -4.21167100
 H                  2.72801400    3.11203900   -4.25074200
 C                  5.47805600    0.58083200   -3.21495500
 H                  3.88679100   -0.61010500   -2.40265100
 C                  5.82840300    1.77724800   -3.85031500
 H                  5.09660200    3.61550700   -4.70987600
 H                  6.24684200   -0.13491900   -2.93860100
 H                  6.87098300    1.99487000   -4.06412900
 C                  2.11257600    0.12990100    2.69041000
 O                  1.08331000    0.80260400    1.92709500
 C                  1.63788700   -1.89786800   -0.37532300
 H                  2.50426800   -1.77134100   -1.01705100
 H                  0.77161900   -2.38161800   -0.81516900
 C                  1.63160800   -1.56399600    0.93020200
 H                  0.73165000   -1.77546400    1.50120300
 C                  2.77037600   -0.90502500    1.70393800
 C                  3.49669400   -1.97107100    2.54207000
 C                  4.89422700   -2.07200800    2.57922500
 C                  2.74546500   -2.85699200    3.33487600
 C                  5.52120800   -3.02924000    3.38281700
 H                  5.51474000   -1.40530900    1.99164100
 C                  3.37017600   -3.81098100    4.13749500
 H                  1.66037600   -2.80411700    3.33217800
 C                  4.76445200   -3.90107700    4.16559400
 H                  6.60637000   -3.08599400    3.39609400
 H                  2.76611000   -4.48331600    4.74084700
 H                  5.25343900   -4.64273000    4.79113600
 C                  3.71767000   -0.17225900    0.72721600
 H                  4.50488300    0.31304700    1.31089600
 H                  4.21099200   -0.91488800    0.08182400
 O                  3.05831000    0.79430000   -0.06218100
 H                  4.06587200    2.03878400   -0.39565300
 C                  3.08687000    1.10669100    3.31007000
 C                  3.74394600    0.76115900    4.49839100
 C                  3.38348400    2.33256700    2.69600600
 C                  4.69090600    1.62151700    5.05704700
 H                  3.51766800   -0.18502000    4.98201100
 C                  4.32566100    3.19525900    3.25900700
 H                  2.89725800    2.59433300    1.76301900
 C                  4.98485800    2.84035400    4.43900900
 H                  5.19556500    1.34179200    5.97761100
 H                  4.54930100    4.14032000    2.77067000
 H                  5.71916300    3.51081800    4.87684900
 H                  1.60875500   -0.43298200    3.48310300
 H                 -0.23419300    3.02346500   -1.78626700
 H                  0.12088200    3.08925800    0.51623100
 O                 -0.92018600   -0.92318500   -2.26100700
 H                  0.79804600    1.61918400    2.37415900
 C                  6.01304800    2.80252600   -0.53131200
 C                  6.77222400    3.91968000   -0.85004000
 C                  6.15782800    5.12589100   -1.21086900
 C                  4.75778200    5.16751000   -1.23894200
 C                  4.01414200    4.03922200   -0.92760400
 H                  7.85335700    3.84474900   -0.81027400
 H                  4.23702800    6.08063700   -1.50791100
 C                  2.51677500    4.01375200   -0.96265400
 H                  2.10722700    4.93151700   -0.53073300
 H                  2.16479400    3.94319300   -1.99650700
 H                  2.12833900    3.15706700   -0.40938100
 C                  6.96975900    6.34632800   -1.53604900
 H                  6.55326400    6.87652300   -2.39907300
 H                  6.95449500    7.04387200   -0.68832300
 H                  8.01257300    6.09138700   -1.74429300
 C                  6.61386000    1.50743400   -0.08045300
 H                  7.67305800    1.46958800   -0.34463700
 H                  6.53057500    1.41903500    1.00990700
 H                  6.10644400    0.65199700   -0.53145000
 N                  4.66149000    2.89733000   -0.59198500
 Cl                 0.75002960    3.10707538    2.88575780

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

-Co 0
LANL2DZ

