%nprocshared=20
%mem=40GB
# opt freq=noraman b3lyp/genecp scrf=(solvent=toluene,pcm)
empiricaldispersion=gd3

Relaxation of the Ts to the open chain in Toluene

0 1
 Au                 2.65495400    2.40711700   -2.78642300
 P                  3.84562300    2.46594500   -0.83229200
 O                  3.04776800    3.29822000    0.29888600
 O                  5.26741400    3.18743900   -1.08047200
 O                  4.29022400    1.17090100    0.06153300
 O                 -2.39382300   -0.34470000   -0.04180200
 N                 -2.31742200    1.94262100   -0.43829000
 H                 -2.86636600    2.68430500   -0.87250800
 N                 -4.30165600    0.85486000   -0.58489000
 H                 -4.61174400    1.80624600   -0.76913100
 C                  1.64700100    3.01795500    0.25403200
 C                  0.83126400    3.84008100   -0.51998600
 H                  1.22332200    4.74842600   -0.96578400
 C                 -0.48446500    3.45011200   -0.74228800
 H                 -1.12374700    4.07160300   -1.35998500
 C                 -0.98388200    2.26180700   -0.17867100
 C                 -0.15810500    1.48653400    0.64920700
 H                 -0.54989700    0.59240300    1.10536300
 C                  1.17058500    1.85478200    0.84775000
 H                  1.83571200    1.22636600    1.43105300
 C                 -2.95227900    0.71785400   -0.32154100
 C                 -5.33226100   -0.08448700   -0.49739700
 C                 -5.13564800   -1.46402700   -0.32562300
 H                 -4.12848800   -1.84892700   -0.24185600
 C                 -6.24568100   -2.30940900   -0.25514200
 H                 -6.08365600   -3.37613200   -0.11938800
 C                 -7.54714200   -1.81147100   -0.35711200
 H                 -8.39925500   -2.48306900   -0.30008300
 C                 -7.73900500   -0.43623700   -0.52777800
 H                 -8.74062600   -0.02095500   -0.59892700
 C                 -6.64415700    0.41990400   -0.59494900
 C                  6.21592300    3.26159100   -0.05142100
 C                  6.37551200    4.54365400    0.54283700
 C                  7.35399500    4.66751600    1.50452800
 H                  7.51888300    5.63147700    1.97798200
 C                  8.10722400    3.54534400    1.94501400
 C                  9.06134100    3.68013300    2.99026100
 H                  9.24064100    4.66973400    3.40299900
 C                  9.73020900    2.58417800    3.48603100
 H                 10.45235100    2.70033800    4.28906400
 C                  9.45951000    1.29846300    2.96092300
 H                  9.96678500    0.43070400    3.37302100
 C                  8.55263700    1.13448400    1.93626000
 H                  8.35177000    0.14155800    1.55193600
 C                  7.86763300    2.24777200    1.37693100
 C                  6.92043400    2.12321900    0.29980600
 C                  6.62329100    0.82361200   -0.38215200
 C                  7.63452500    0.01388900   -1.00662400
 C                  8.98761800    0.43359200   -1.13162300
 H                  9.27534200    1.40714300   -0.75245700
 C                  9.92910500   -0.37303100   -1.73259900
 H                 10.95543200   -0.02793100   -1.82008300
 C                  9.57046700   -1.64368000   -2.24274000
 H                 10.32443000   -2.27300900   -2.70676100
 C                  8.26377300   -2.06898400   -2.16553600
 H                  7.97162200   -3.03278900   -2.57482900
 C                  7.26289700   -1.25473100   -1.56836200
 C                  5.90213700   -1.66419700   -1.56200900
 H                  5.63664700   -2.61928900   -2.00714100
 C                  4.90959900   -0.85428700   -1.05431500
 C                  5.31231400    0.37625200   -0.46717500
 C                  5.39503200    5.61030900    0.17320900
 C                  5.37956900    6.13242000   -1.14088400
 C                  6.40562300    5.84315700   -2.09661100
 H                  7.25393600    5.24122000   -1.78582800
 C                  6.33093200    6.30648200   -3.38550500
 H                  7.12043400    6.06789200   -4.09300800
 C                  5.22619100    7.10217500   -3.81064900
 H                  5.17048900    7.43895300   -4.84214900
 C                  4.23394400    7.42290900   -2.92065500
 H                  3.38098700    8.02170200   -3.22280300
 C                  4.27312200    6.95359600   -1.56988500
 C                  3.23957300    7.24178800   -0.67323400
 H                  2.38230200    7.81265100   -1.01822000
 C                  3.26337000    6.76913000    0.64168500
 C                  2.19422300    7.06211500    1.54568700
 H                  1.37175900    7.67647800    1.19446400
 C                  2.19159300    6.55886900    2.81739500
 H                  1.36979100    6.78447000    3.48644800
 C                  3.25490400    5.71733500    3.25263200
 H                  3.23262700    5.30566300    4.25834500
 C                  4.29641300    5.40993600    2.41622700
 H                  5.08328100    4.74974600    2.76167800
 C                  4.35865500    5.93231300    1.08348300
 C                  3.44692700   -1.15206300   -1.14668100
 C                  2.70724700   -1.43098900    0.02643900
 C                  3.32596700   -1.58230300    1.30846200
 H                  4.40687500   -1.51715200    1.38188400
 C                  2.57697000   -1.80414900    2.43608300
 H                  3.06995800   -1.90966600    3.39873100
 C                  1.15600000   -1.90151000    2.36233500
 H                  0.58143500   -2.07294600    3.26862000
 C                  0.52237500   -1.77909600    1.15379500
 H                 -0.56049400   -1.82484400    1.07753800
 C                  1.26886700   -1.53543300   -0.04259600
 C                  0.61881200   -1.34249100   -1.26532900
 H                 -0.46777400   -1.34511700   -1.28797800
 C                  1.33916600   -1.08774500   -2.43634500
 C                  0.66662700   -0.88624900   -3.68278100
 H                 -0.41916100   -0.92215200   -3.69195300
 C                  1.36587000   -0.63332100   -4.83267000
 H                  0.83727100   -0.47474200   -5.76955100
 C                  2.78761900   -0.54701700   -4.79499400
 H                  3.33613000   -0.33085700   -5.70775300
 C                  3.47125500   -0.71126900   -3.61558000
 H                  4.55173100   -0.62245900   -3.60497700
 C                  2.78388700   -1.00383900   -2.38906500
 C                  1.33483000    6.43794100   -5.36398000
 C                  2.27365600    7.57417500   -5.83011500
 C                  0.57942000    6.90593900   -4.10596900
 O                  0.99141700    6.71122800   -2.98156100
 O                  3.13734700    7.41249100   -6.66704900
 O                 -0.51935500    7.58888800   -4.43507800
 O                  2.02756200    8.74133500   -5.22083000
 C                 -1.23894700    8.30143700   -3.39755100
 H                 -0.83969800    8.04904200   -2.41957100
 H                 -1.12187500    9.36775300   -3.60611200
 H                 -2.28332600    8.00103900   -3.45876700
 C                  2.88095800    9.84625400   -5.59415700
 H                  2.85963400    9.99433700   -6.67621000
 H                  2.47096100   10.71195400   -5.07396900
 H                  3.90559700    9.65163100   -5.26629200
 C                  0.40538200    6.06055100   -6.55960600
 H                 -0.35128500    6.84315900   -6.67257800
 H                  1.02322200    6.05831300   -7.46161900
 C                 -0.22657500    4.70352800   -6.37553500
 H                  0.14988300    3.91002600   -7.02390000
 C                 -1.19263400    4.42322500   -5.46919100
 H                 -1.56127600    5.23086900   -4.83707000
 C                 -1.75760100    3.10571300   -5.18295800
 C                 -2.59645500    2.96247300   -4.05819800
 C                 -1.46626000    1.95963200   -5.95552700
 C                 -3.11692600    1.71842800   -3.72091600
 H                 -2.85003000    3.82770600   -3.45286900
 C                 -1.97833700    0.71341400   -5.60378200
 H                 -0.84619400    2.04589100   -6.84227000
 C                 -2.80165700    0.58942800   -4.48014100
 H                 -3.79601800    1.63681200   -2.88595400
 H                 -1.74727100   -0.15627900   -6.21250800
 H                 -3.22077900   -0.37612000   -4.21114700
 C                  2.24531300    5.23200800   -5.03134400
 H                  2.94360900    5.09507100   -5.86502400
 H                  2.83512200    5.46685100   -4.13511100
 C                  1.55364000    3.97256400   -4.75409200
 C                  1.30649800    2.80119000   -4.35886000
 H                  0.53261500    2.05900500   -4.52036900
 H                 -6.79563500    1.49023800   -0.70468700
 S                 -2.88435900    6.53791300   -0.78435400
 O                 -5.29092700    3.56986400    0.77895200
 O                 -6.24607400    5.27181400   -0.80625000
 O                 -3.29309300    7.93902700   -0.97492100
 O                 -2.36403100    5.83231300   -1.97573500
 P                 -4.83209100    4.53185700   -0.46479400
 C                 -6.14778100    4.02939100    1.76649500
 C                 -5.59147400    4.14356200    3.06801000
 C                 -3.76735100    2.41587500    3.23651700
 C                 -4.66865800    1.35706700    2.89291700
 H                 -5.70358000    1.59245900    2.67064900
 C                 -4.24515100    0.05568200    2.81948700
 H                 -4.94187100   -0.72131900    2.52087200
 C                 -2.89007400   -0.28522300    3.09546800
 H                 -2.57086000   -1.32026700    3.01583000
 C                 -1.99528300    0.69136500    3.43912600
 H                 -0.95531200    0.44525600    3.64063600
 C                 -2.39361700    2.06323200    3.51370900
 C                 -1.48236300    3.06616400    3.85824000
 H                 -0.44901900    2.79581000    4.06489200
 C                 -1.86492600    4.40754200    3.93532100
 C                 -0.93257700    5.42599000    4.30621300
 H                  0.08398600    5.12418300    4.54496600
 C                 -1.30481400    6.74250900    4.34913400
 H                 -0.58936600    7.50950400    4.63453900
 C                 -2.63492800    7.11873000    4.00250700
 H                 -2.90874100    8.16992400    3.99746000
 C                 -3.56369000    6.17158900    3.66074100
 H                 -4.56524500    6.47516700    3.37966300
 C                 -3.22968800    4.77832700    3.63783100
 C                 -8.01385100    3.97582400    0.11098400
 C                 -9.14170600    3.10832600   -0.09413100
 C                 -9.78350600    2.40383800    0.96135600
 H                 -9.40789700    2.50821400    1.97199300
 C                -10.86118700    1.58114400    0.71477400
 H                -11.32818800    1.04704000    1.53743900
 C                -11.35693100    1.41518600   -0.60111800
 H                -12.21032100    0.76753400   -0.78098900
 C                -10.74028100    2.05860700   -1.65026400
 H                -11.09186200    1.91733300   -2.66930200
 C                 -9.61390700    2.89939400   -1.43220600
 C                 -8.90836800    3.46504600   -2.52451500
 H                 -9.25607600    3.25626400   -3.53221300
 C                 -7.74294900    4.18742000   -2.35074500
 C                 -7.35421000    4.46276400   -1.00696300
 C                 -1.41081000    6.65811500    0.38197200
 F                 -1.52491100    7.72256500    1.18483700
 N                 -3.88874400    5.69291000    0.10936200
 F                 -1.26539200    5.56444000    1.12603700
 F                 -0.30480300    6.82214600   -0.37265200
 C                 -6.41313700    4.59568400    4.07869500
 H                 -6.01597800    4.68566600    5.08611500
 C                 -7.75572500    4.98096500    3.82995400
 C                 -8.56701900    5.51978100    4.86570900
 H                 -8.14214100    5.60982800    5.86248500
 C                 -9.85497700    5.93409100    4.61359200
 H                -10.46314700    6.35021500    5.41185400
 C                -10.38291200    5.83269100    3.30383800
 H                -11.39118900    6.18325800    3.10123000
 C                 -9.62790100    5.30050000    2.28150300
 H                -10.04257900    5.23783300    1.28195800
 C                 -8.30129900    4.84134600    2.51089400
 C                 -7.48132800    4.28138900    1.47160500
 C                 -4.16690100    3.77153400    3.31467300
 O                 -4.38179900    3.59008600   -1.53884800
 C                 -6.85674700    4.53849500   -3.49950200
 C                 -6.39246500    3.49111900   -4.34078500
 C                 -6.43018200    5.87064200   -3.72484000
 C                 -5.53481700    3.81051000   -5.46279300
 C                 -6.69153700    2.10440700   -4.12707200
 C                 -5.47032300    6.14742200   -4.76919500
 C                 -6.90241000    6.98151100   -2.95438300
 C                 -5.14640600    2.77601700   -6.37091600
 C                 -5.07368600    5.11913200   -5.62646300
 C                 -6.28248700    1.13810200   -5.01093300
 H                 -7.23496800    1.80611600   -3.23954400
 C                 -4.95562000    7.47453400   -4.91610300
 C                 -6.39193700    8.24075100   -3.12815300
 H                 -7.66956800    6.81432000   -2.20754400
 C                 -5.52663900    1.47782900   -6.16861000
 H                 -4.51528000    3.04571800   -7.21521500
 H                 -4.37879200    5.33707100   -6.43422500
 H                 -6.52287100    0.09709400   -4.81262200
 H                 -4.21049100    7.65475400   -5.68778800
 C                 -5.38724900    8.49091700   -4.10727400
 H                 -6.75082800    9.05850400   -2.51017500
 H                 -5.21217800    0.69930700   -6.85743500
 H                 -4.98071600    9.49243200   -4.21624600

-Au -Ag
SDD
****
-P -C -H -Cl -N -O -S -F
6-31G*
****

-Au -Ag
SDD











