%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                 2.44912600    2.20513800   -2.06178800
 P                  4.05349000    1.84987000   -0.48585100
 O                  3.44169400    1.91404800    1.01045400
 O                  5.29313600    2.88063600   -0.60365000
 O                  4.84726200    0.42964400   -0.36143600
 O                 -2.55725200   -0.88874300    1.41677700
 N                 -2.05834400    1.16713300    0.50355700
 H                 -2.43960900    1.97988900    0.02937300
 N                 -4.18370700    0.36917500    0.33585600
 H                 -4.30477200    1.23574400   -0.19052100
 C                  2.03777100    1.66245300    1.07312000
 C                  1.18110100    2.73503900    1.27601800
 H                  1.57505000    3.72412100    1.47991300
 C                 -0.18685500    2.51176600    1.16984000
 H                 -0.87975600    3.32678600    1.32301200
 C                 -0.69217400    1.24991100    0.81424400
 C                  0.18752700    0.16524300    0.69941100
 H                 -0.19348500   -0.81973800    0.46445400
 C                  1.56246800    0.37320900    0.82674100
 H                  2.25773100   -0.44795200    0.68836500
 C                 -2.90822300    0.12204700    0.80963100
 C                 -5.38034800   -0.26717000    0.68698400
 C                 -5.45204800   -1.52986500    1.29810900
 H                 -4.53731200   -2.05721200    1.53240400
 C                 -6.70223000   -2.07713500    1.59749800
 H                 -6.74608900   -3.05437800    2.07260900
 C                 -7.88426200   -1.39783700    1.29846000
 H                 -8.84902800   -1.83832400    1.53463900
 C                 -7.81008500   -0.13937000    0.68755500
 H                 -8.71474900    0.41418400    0.45303400
 C                 -6.57230900    0.42494300    0.39232400
 C                  6.36108600    2.80806200    0.30698800
 C                  6.42565100    3.87993800    1.23825500
 C                  7.46739300    3.85691500    2.14567500
 H                  7.56487400    4.66431200    2.86614600
 C                  8.37162700    2.76622800    2.20412900
 C                  9.37557700    2.70870500    3.20909900
 H                  9.45931000    3.53905400    3.90569900
 C                 10.20982000    1.61909600    3.31537400
 H                 10.96734700    1.58373800    4.09300600
 C                 10.06676500    0.53174300    2.42063800
 H                 10.70752800   -0.33921000    2.52503100
 C                  9.11734100    0.56444300    1.42255500
 H                  9.01376400   -0.27769400    0.74782500
 C                  8.25707900    1.68530300    1.26649800
 C                  7.25646100    1.75772300    0.23504100
 C                  7.16077500    0.77815700   -0.88976200
 C                  8.27574100    0.49123100   -1.75626800
 C                  9.53851700    1.13647300   -1.64251200
 H                  9.67869400    1.90176700   -0.88947000
 C                 10.58389700    0.80898400   -2.47850400
 H                 11.53679900    1.31920300   -2.36997700
 C                 10.42699300   -0.17777900   -3.48063100
 H                 11.26247300   -0.43263300   -4.13093600
 C                  9.20699400   -0.79138900   -3.64808200
 H                  9.06086000   -1.52640200   -4.44026700
 C                  8.10251100   -0.46274500   -2.81506200
 C                  6.81496000   -0.99679800   -3.07936200
 H                  6.68129500   -1.64426200   -3.94170500
 C                  5.71385700   -0.63440300   -2.33278900
 C                  5.94059000    0.19748300   -1.20158700
 C                  5.33032200    4.89389000    1.21639700
 C                  5.13777000    5.69506500    0.06449000
 C                  6.07697900    5.73370000   -1.01449500
 H                  7.01259100    5.19230900   -0.91566000
 C                  5.80785000    6.42308900   -2.17121700
 H                  6.53531700    6.43033800   -2.97872300
 C                  4.57456500    7.12908000   -2.32735000
 H                  4.35963600    7.63860500   -3.26245700
 C                  3.66771100    7.15701300   -1.30207600
 H                  2.71871400    7.66791500   -1.41345400
 C                  3.92692200    6.46343100   -0.07299400
 C                  3.00734700    6.48793900    0.97939600
 H                  2.09346700    7.06477200    0.87172400
 C                  3.21259400    5.75186900    2.14606300
 C                  2.24747300    5.76728800    3.20048100
 H                  1.37303700    6.39457300    3.08099900
 C                  2.40593500    4.98230100    4.31072700
 H                  1.67224900    4.99966400    5.11096000
 C                  3.53362100    4.11831900    4.41701300
 H                  3.63885600    3.47637000    5.28773900
 C                  4.48133500    4.07612700    3.42804100
 H                  5.32303200    3.39424900    3.51833100
 C                  4.38037900    4.90673800    2.26434500
 C                  4.31625900   -0.91186600   -2.77595000
 C                  3.43791200   -1.70240300   -1.99570200
 C                  3.86091800   -2.37911300   -0.80778500
 H                  4.90396700   -2.32435700   -0.51978800
 C                  2.97165900   -3.08572000   -0.03909200
 H                  3.31443400   -3.58952800    0.85822800
 C                  1.59569100   -3.17091300   -0.40599200
 H                  0.90452500   -3.72229000    0.22473200
 C                  1.14857500   -2.55538200   -1.54462700
 H                  0.10348900   -2.60772600   -1.83860000
 C                  2.04638900   -1.81628000   -2.37793500
 C                  1.60376800   -1.20024600   -3.54998300
 H                  0.55961100   -1.28704500   -3.83724100
 C                  2.46898900   -0.45089700   -4.35742600
 C                  2.00270700    0.17357200   -5.55629100
 H                  0.96575900    0.00751300   -5.84054500
 C                  2.82217400    0.97338700   -6.30109900
 H                  2.45805200    1.43193600   -7.21914400
 C                  4.15671800    1.21385900   -5.87189100
 H                  4.79374400    1.88007900   -6.44753200
 C                  4.64854000    0.62267500   -4.73849000
 H                  5.67090700    0.82438900   -4.42970700
 C                  3.84289800   -0.26682800   -3.94614500
 H                 -6.51466000    1.41554000   -0.04897000
 S                 -1.92637000    5.02706500   -1.29309300
 O                 -5.06086800    3.72069500    0.85734100
 O                 -5.70803400    4.81346100   -1.31678100
 O                 -1.88506600    5.82555700   -2.53395300
 O                 -1.34682100    3.67015300   -1.36990700
 P                 -4.44953600    4.02507300   -0.62984600
 C                 -5.87088900    4.61458700    1.53763600
 C                 -5.35331100    5.15893200    2.74449100
 C                 -3.60501500    3.52148900    3.55740100
 C                 -4.48330600    2.39904000    3.41160400
 H                 -5.49908300    2.55895200    3.07032000
 C                 -4.05615300    1.12274400    3.66737300
 H                 -4.73022800    0.28678000    3.50666400
 C                 -2.72365600    0.87325400    4.10610600
 H                 -2.39392500   -0.14960200    4.25409000
 C                 -1.86666300    1.91938200    4.31427100
 H                 -0.84913900    1.74612000    4.65564200
 C                 -2.27642600    3.26763100    4.06706200
 C                 -1.41964500    4.34270600    4.32226300
 H                 -0.43641000    4.14408300    4.74051200
 C                 -1.78524800    5.65765100    4.02355100
 C                 -0.91537900    6.75975400    4.29875400
 H                  0.00071400    6.56835300    4.84962700
 C                 -1.22235700    8.02839400    3.88430000
 H                 -0.54574300    8.85294500    4.09223300
 C                 -2.43032800    8.26581900    3.16722000
 H                 -2.64745800    9.26416400    2.79747900
 C                 -3.32247700    7.24870200    2.94611900
 H                 -4.23632800    7.44787500    2.39916200
 C                 -3.06132000    5.91312800    3.39781700
 C                 -7.66820300    4.15427300   -0.11812900
 C                 -8.88528100    3.39082500   -0.07308700
 C                 -9.61992600    3.17080300    1.12501000
 H                 -9.25271100    3.58606800    2.05560400
 C                -10.77639000    2.42184700    1.12142900
 H                -11.31293500    2.25845600    2.05646900
 C                -11.26478000    1.85179300   -0.07474600
 H                -12.18012800    1.26690200   -0.06349400
 C                -10.56444900    2.02315700   -1.25177400
 H                -10.91596900    1.56776600   -2.17124200
 C                 -9.35680300    2.77422100   -1.27736500
 C                 -8.58431400    2.86434200   -2.45812500
 H                 -8.93671800    2.36376500   -3.35542600
 C                 -7.35023200    3.48569500   -2.48462700
 C                 -6.92841100    4.14598000   -1.29547400
 C                 -0.79357500    5.95050000   -0.11838600
 F                 -1.00704700    7.27378600   -0.18157200
 N                 -3.29428700    5.13958800   -0.49257100
 F                 -0.96294700    5.55798600    1.15057800
 F                  0.47352600    5.70386000   -0.47408400
 C                 -6.16829800    6.01373400    3.46131800
 H                 -5.80132800    6.43149000    4.39464000
 C                 -7.44731800    6.40221200    2.99321900
 C                 -8.23526600    7.34810700    3.70502300
 H                 -7.84769000    7.74739600    4.63908900
 C                 -9.45291500    7.76331200    3.21689800
 H                -10.04442300    8.49104900    3.76528700
 C                 -9.92826900    7.25186800    1.98475500
 H                -10.87795200    7.60024200    1.58814600
 C                 -9.19561000    6.32206900    1.27990800
 H                 -9.56961000    5.94647200    0.33439000
 C                 -7.94447800    5.85204500    1.76738600
 C                 -7.15230400    4.87603500    1.07242300
 C                 -3.97860600    4.84710500    3.22685300
 O                 -4.16162000    2.69388000   -1.24625800
 C                 -6.47025400    3.36740000   -3.67796800
 C                 -6.09872400    2.06854100   -4.11215100
 C                 -6.02713200    4.51061400   -4.38696400
 C                 -5.33994400    1.91905500   -5.33122800
 C                 -6.40308800    0.87513700   -3.37362700
 C                 -5.18881100    4.34489700   -5.55003300
 C                 -6.37501100    5.84563900   -4.00866500
 C                 -5.02485300    0.60610100   -5.80419000
 C                 -4.90020200    3.05745400   -6.00963500
 C                 -6.05978400   -0.36397800   -3.84957900
 H                 -6.89522800    0.95352800   -2.41551300
 C                 -4.68593100    5.50370200   -6.22136000
 C                 -5.87786500    6.93183600   -4.68070400
 H                 -7.04118700    5.99645800   -3.16628300
 C                 -5.38742200   -0.50657300   -5.09652400
 H                 -4.46753700    0.51404900   -6.73431200
 H                 -4.29211000    2.93908200   -6.90383700
 H                 -6.28987400   -1.24649700   -3.25805900
 H                 -4.03807900    5.35479500   -7.08411600
 C                 -5.00774600    6.76338900   -5.79380800
 H                 -6.14928800    7.93406400   -4.36029200
 H                 -5.12148400   -1.49686400   -5.45604600
 H                 -4.61372600    7.63662700   -6.30638100
 C                  0.46758900    5.29149600   -5.43662900
 C                  1.09698500    6.08697500   -6.60722400
 C                  0.55851600    6.20840000   -4.20493700
 O                  1.22293800    5.97005500   -3.21841700
 O                  0.59354200    6.26169400   -7.69413400
 O                 -0.12831900    7.33531400   -4.42009100
 O                  2.30977700    6.55777000   -6.25798500
 C                 -0.09617100    8.30439600   -3.35322800
 H                  0.93391300    8.60938400   -3.15091800
 H                 -0.67727800    9.14937300   -3.71930100
 H                 -0.54863300    7.88335700   -2.45660900
 C                  2.98939100    7.33651600   -7.26715500
 H                  2.39383000    8.20995100   -7.53475100
 H                  3.93431600    7.63275000   -6.81273300
 H                  3.16681200    6.72925600   -8.15909700
 C                 -0.99940300    4.90723400   -5.83023800
 H                 -1.62702100    5.79039100   -5.68286500
 H                 -0.99151100    4.69318700   -6.90605600
 C                 -1.54446800    3.73234900   -5.07584400
 H                 -1.80201400    3.91268100   -4.03307300
 C                 -1.58935700    2.49588300   -5.59260300
 H                 -1.29596400    2.36584200   -6.63825000
 C                 -1.91908900    1.25184500   -4.88624200
 C                 -2.42339300    1.22648400   -3.57216300
 C                 -1.68372800    0.01833600   -5.52999000
 C                 -2.65858400    0.00975400   -2.92672300
 H                 -2.66434300    2.14333100   -3.04805700
 C                 -1.91644700   -1.19528100   -4.88274100
 H                 -1.32604500    0.02307000   -6.55722300
 C                 -2.40158500   -1.20157000   -3.56964200
 H                 -3.07703500    0.01910700   -1.92709400
 H                 -1.72619000   -2.12880400   -5.40264300
 H                 -2.59468200   -2.14451100   -3.06291900
 C                  1.37811000    4.04219300   -5.21655300
 H                  1.43192300    3.45913700   -6.14241800
 H                  2.40003600    4.40034900   -4.98855300
 C                  0.98042800    3.15931900   -4.12857400
 C                  0.67112900    2.38835700   -3.18979200
 H                 -0.16105700    1.82041700   -2.78268900

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

-Au -Ag
SDD











