%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                 1.26768900    3.95405200   -1.75009100
 P                  2.66793900    2.70048800   -0.46906600
 O                  2.47440300    2.55072700    1.12652200
 O                  4.15444000    3.33665900   -0.60403900
 O                  2.94638000    1.13618500   -0.87881600
 O                 -2.50198500   -1.69796200    2.43818500
 N                 -2.63421800    0.57562300    2.03013300
 H                 -3.32587600    1.28959700    1.85263000
 N                 -4.33355900   -0.76976800    1.35610200
 H                 -4.54291600    0.01661500    0.74654800
 C                  1.21103100    2.05371100    1.54356700
 C                  0.13927300    2.93062100    1.62650100
 H                  0.28245900    3.98941800    1.45295000
 C                 -1.12775100    2.41184500    1.85273000
 H                 -1.98450100    3.07626300    1.83829200
 C                 -1.31356300    1.02895400    2.00269000
 C                 -0.19880400    0.17693600    2.04633700
 H                 -0.34127900   -0.88029000    2.21441900
 C                  1.06817300    0.69218900    1.78382400
 H                  1.93201300    0.04033800    1.71851200
 C                 -3.10080700   -0.72525900    1.97885400
 C                 -5.33730700   -1.73664400    1.48356700
 C                 -5.10506900   -3.05081100    1.92130300
 H                 -4.09936300   -3.35096000    2.18315000
 C                 -6.17605200   -3.94327100    2.00788700
 H                 -5.98674700   -4.95875000    2.34747400
 C                 -7.47191400   -3.55732100    1.65614100
 H                 -8.29313800   -4.26581700    1.72095700
 C                 -7.70002000   -2.24766500    1.22239000
 H                 -8.69944000   -1.92006400    0.95141000
 C                 -6.64549900   -1.34198300    1.14615900
 C                  5.24287600    2.62489400   -0.08355200
 C                  5.80037500    3.13096300    1.12079600
 C                  6.88659000    2.46321100    1.64194300
 H                  7.34916800    2.82654100    2.55567700
 C                  7.39251200    1.28226700    1.03449800
 C                  8.47566000    0.57053600    1.61814400
 H                  8.93150900    0.96980700    2.52072500
 C                  8.93039600   -0.60580500    1.06677100
 H                  9.75553300   -1.14283300    1.52578900
 C                  8.30806500   -1.12663800   -0.09278800
 H                  8.65185300   -2.06824700   -0.51162800
 C                  7.26451700   -0.45490100   -0.69177900
 H                  6.79158500   -0.87146300   -1.57351300
 C                  6.78694200    0.77666100   -0.16531400
 C                  5.70292700    1.51041400   -0.76083300
 C                  5.03709200    1.08991000   -2.03224800
 C                  5.75767100    0.93143300   -3.26442500
 C                  7.13346100    1.26550400   -3.40351800
 H                  7.67105100    1.65680100   -2.54749300
 C                  7.78481100    1.10618400   -4.60802100
 H                  8.83533700    1.37098500   -4.69105700
 C                  7.09667800    0.60161400   -5.73838600
 H                  7.62340200    0.47302100   -6.67973200
 C                  5.75994300    0.28621600   -5.64248500
 H                  5.21663700   -0.08450800   -6.50820800
 C                  5.05288000    0.45657900   -4.42000700
 C                  3.65520900    0.22006300   -4.34629200
 H                  3.13778400   -0.13073200   -5.23484200
 C                  2.92358000    0.49677600   -3.20751700
 C                  3.66133900    0.90554700   -2.05566400
 C                  5.15960800    4.31987500    1.75806700
 C                  5.25105100    5.57733600    1.11849200
 C                  6.04074200    5.78721300   -0.05725100
 H                  6.62068800    4.96066800   -0.45444100
 C                  6.06651300    7.00329700   -0.68808400
 H                  6.66087500    7.12998400   -1.58898900
 C                  5.31838100    8.10360800   -0.17890800
 H                  5.33909000    9.05542500   -0.70079000
 C                  4.56804300    7.95397500    0.95630900
 H                  3.99273300    8.78626400    1.35476300
 C                  4.50074300    6.69667600    1.63583700
 C                  3.69732900    6.51832200    2.76702000
 H                  3.11813900    7.35913000    3.14350300
 C                  3.59570800    5.27986600    3.40784400
 C                  2.72665100    5.09421200    4.53035800
 H                  2.16926600    5.95323300    4.89706600
 C                  2.58573900    3.86613000    5.11869200
 H                  1.91333300    3.73430200    5.96209400
 C                  3.31810300    2.74932100    4.61922700
 H                  3.18730400    1.77528000    5.08212300
 C                  4.16990800    2.88843100    3.55512200
 H                  4.69940000    2.02331500    3.17315300
 C                  4.34676000    4.15183300    2.90279700
 C                  1.43184300    0.50741000   -3.16537400
 C                  0.73429300   -0.30611600   -2.23855300
 C                  1.36947600   -1.35005900   -1.49366200
 H                  2.43011700   -1.53061000   -1.63949800
 C                  0.65545000   -2.13565100   -0.62437500
 H                  1.16035200   -2.93025200   -0.08033000
 C                 -0.73758500   -1.92099500   -0.41281300
 H                 -1.27667600   -2.52016700    0.31417500
 C                 -1.38308500   -0.92320300   -1.09299500
 H                 -2.43744900   -0.72242600   -0.93768400
 C                 -0.68096700   -0.10953900   -2.03538800
 C                 -1.35428500    0.86766400   -2.77131300
 H                 -2.40478000    1.04312300   -2.57021300
 C                 -0.70196500    1.61041800   -3.75792000
 C                 -1.42648300    2.56128400   -4.54145300
 H                 -2.47125900    2.73220300   -4.30812000
 C                 -0.81806500    3.25295900   -5.55489700
 H                 -1.38368700    3.96311600   -6.14536100
 C                  0.56915600    3.06101900   -5.80237200
 H                  1.05279500    3.61940300   -6.59969000
 C                  1.31462700    2.20520300   -5.02840800
 H                  2.37778600    2.11059400   -5.21758600
 C                  0.71584600    1.42531300   -3.98381600
 H                 -6.82714100   -0.31625900    0.83713000
 S                 -2.49037200    4.33454100   -1.17044600
 O                 -5.27675900    2.36776200    1.10055800
 O                 -5.89089500    2.97230400   -1.28428200
 O                 -2.80772600    4.81801100   -2.52508400
 O                 -1.34337600    3.40879500   -1.05878300
 P                 -4.57386900    2.59644000   -0.37967600
 C                 -6.26427600    3.22126300    1.57167700
 C                 -5.95051000    3.99628700    2.72362800
 C                 -4.32584000    2.60866000    4.04773200
 C                 -5.20946500    1.48037500    4.03664800
 H                 -6.17219400    1.56534000    3.54563700
 C                 -4.85525800    0.29079300    4.61869900
 H                 -5.53400600   -0.55583700    4.56775400
 C                 -3.59591400    0.14257300    5.26707800
 H                 -3.32416900   -0.81582100    5.69869900
 C                 -2.73042400    1.20122400    5.32464200
 H                 -1.76271000    1.10138600    5.80973600
 C                 -3.06052100    2.45907300    4.72985100
 C                 -2.17525900    3.53961000    4.78041000
 H                 -1.21625200    3.41630800    5.27892000
 C                 -2.48065300    4.76751800    4.18692100
 C                 -1.56711000    5.86655200    4.24798100
 H                 -0.61951000    5.71824600    4.76096900
 C                 -1.87156500    7.07020600    3.67066500
 H                 -1.17074800    7.89893200    3.72566900
 C                 -3.10181600    7.23136900    2.97093500
 H                 -3.31936300    8.17791500    2.48400700
 C                 -3.99332200    6.19563200    2.86828500
 H                 -4.90234300    6.32408100    2.29293100
 C                 -3.73592400    4.92863200    3.48570300
 C                 -7.82272600    2.22962200   -0.10133200
 C                 -8.92489100    1.31121100    0.00853100
 C                 -9.76516900    1.23722600    1.15450900
 H                 -9.57141000    1.89003200    1.99692500
 C                -10.81165800    0.34259300    1.21311400
 H                -11.43430400    0.30261500    2.10243400
 C                -11.07767300   -0.53066500    0.13089600
 H                -11.91094600   -1.22534000    0.18705700
 C                -10.26151200   -0.51236000   -0.97738700
 H                -10.43267300   -1.19970700   -1.80200300
 C                 -9.16153300    0.38486400   -1.06076900
 C                 -8.26208500    0.33259800   -2.15603300
 H                 -8.42374900   -0.40841000   -2.93412100
 C                 -7.14958900    1.14479600   -2.22345500
 C                 -6.97518500    2.10795400   -1.19161800
 C                 -1.95569500    5.84683100   -0.21777900
 F                 -2.94048000    6.75031200   -0.13879500
 N                 -3.74330900    3.96624500   -0.27273700
 F                 -1.56219500    5.50669200    1.01514800
 F                 -0.91026000    6.42451000   -0.84116100
 C                 -6.91832400    4.85854200    3.19725500
 H                 -6.71011600    5.45116300    4.08389300
 C                 -8.16854900    5.01186600    2.54607600
 C                 -9.12314700    5.96255800    3.00015400
 H                 -8.87972400    6.56685400    3.87064600
 C                -10.32391700    6.12623300    2.34780700
 H                -11.04372700    6.85944700    2.70066700
 C                -10.61633400    5.34457400    1.20385300
 H                -11.55587800    5.49058400    0.67806400
 C                 -9.71835700    4.40441600    0.74761900
 H                 -9.95174900    3.81691100   -0.13315600
 C                 -8.47649300    4.19572000    1.40890900
 C                 -7.51436200    3.22581000    0.96565300
 C                 -4.64033400    3.84085300    3.42162500
 O                 -3.94678500    1.29095000   -0.72592600
 C                 -6.11163700    0.95882100   -3.27947300
 C                 -5.29923000   -0.19947700   -3.23816100
 C                 -5.92072100    1.93407600   -4.28349900
 C                 -4.28270200   -0.38940400   -4.24786700
 C                 -5.39799700   -1.18413100   -2.20232800
 C                 -4.90046000    1.73175300   -5.28587600
 C                 -6.70575900    3.12842100   -4.35908600
 C                 -3.44107400   -1.54517300   -4.18376700
 C                 -4.11551100    0.57495400   -5.24527500
 C                 -4.56570700   -2.27122300   -2.16846600
 H                 -6.12951500   -1.05689100   -1.41530100
 C                 -4.70809100    2.72698000   -6.29513600
 C                 -6.49665500    4.05629700   -5.34651800
 H                 -7.48058700    3.29397400   -3.61802600
 C                 -3.57438800   -2.46069000   -3.17501000
 H                 -2.67326400   -1.66421200   -4.94398500
 H                 -3.33465900    0.43837700   -5.98986300
 H                 -4.64927100   -2.98144300   -1.35023700
 H                 -3.92851300    2.56429000   -7.03560200
 C                 -5.48340100    3.85586000   -6.32954700
 H                 -7.10506900    4.95461200   -5.38289700
 H                 -2.91142400   -3.31919100   -3.12182000
 H                 -5.33230500    4.59977700   -7.10600500
 C                  3.55233800    6.50430000   -5.16450100
 C                  4.69737700    5.88986300   -5.98573300
 C                  4.10326500    7.55755400   -4.19553900
 O                  3.72521100    7.71574800   -3.05553400
 O                  4.77602000    5.89648200   -7.19255400
 O                  5.02167900    8.32665800   -4.80503700
 O                  5.56735100    5.27153200   -5.16661000
 C                  5.56919700    9.39957700   -4.01068200
 H                  6.10973700    8.99467400   -3.15244300
 H                  6.24909600    9.93544400   -4.67446600
 H                  4.77157100   10.05878500   -3.65971900
 C                  6.62320300    4.52144700   -5.80410400
 H                  7.27582300    5.19274800   -6.36831600
 H                  7.16252300    4.03263000   -4.99387500
 H                  6.19700000    3.77234100   -6.47842100
 C                  2.49205900    7.16158300   -6.08683300
 H                  2.90701000    8.08789300   -6.50722300
 H                  2.30819500    6.48317000   -6.92578100
 C                  1.22210700    7.43255100   -5.32950000
 H                  1.31035100    8.09280000   -4.46525900
 C                  0.00145100    6.98818500   -5.72176000
 H                 -0.04432100    6.36217300   -6.61190200
 C                 -1.26818300    7.19538700   -5.03548400
 C                 -1.36953300    7.89716100   -3.81615100
 C                 -2.43893000    6.61979000   -5.57079400
 C                 -2.58844500    8.00834900   -3.15775700
 H                 -0.48381600    8.33674500   -3.36603100
 C                 -3.65970300    6.73948000   -4.91628100
 H                 -2.38205800    6.07089900   -6.50779900
 C                 -3.73670500    7.42830000   -3.70366400
 H                 -2.63912900    8.51689800   -2.19980700
 H                 -4.54260500    6.26227200   -5.32612100
 H                 -4.68077300    7.48768700   -3.17343900
 C                  2.87579100    5.35912700   -4.38975000
 H                  2.80282100    4.48355300   -5.04270600
 H                  3.49830000    5.07635000   -3.53528300
 C                  1.52071100    5.62863300   -3.86534400
 C                  0.51476000    5.34222600   -3.15508500
 H                 -0.53750600    5.59445100   -3.13690500

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

-Au -Ag
SDD









