%nprocshared=20
%mem=40GB
# opt=(maxstep=3) freq=noraman b3lyp/genecp scrf=(solvent=toluene,pcm)
empiricaldispersion=gd3

Relaxation of the Ts to the cyclised product, toluene

0 1
 Au                -2.38141500    0.62795100   -0.50206000
 P                 -3.44957400   -1.22763600    0.27406000
 O                 -2.88386900   -2.67007900   -0.19932600
 O                 -4.94123900   -1.08566100   -0.34413500
 O                 -3.75713000   -1.53405500    1.85005500
 O                  2.75809700   -3.49790900    3.29440800
 N                  2.33241200   -2.03606700    1.55152300
 H                  2.70211500   -1.18364700    1.13033400
 N                  4.22680600   -1.77349500    2.77403800
 H                  4.30668800   -0.97018700    2.15631200
 C                 -1.50046300   -2.76764400    0.14639400
 C                 -0.56865600   -2.12718800   -0.67066500
 H                 -0.85558700   -1.75697200   -1.64796000
 C                  0.72437500   -1.95570200   -0.19734600
 H                  1.45099600   -1.43735900   -0.81351000
 C                  1.08183300   -2.42982400    1.07862900
 C                  0.17100100   -3.20161100    1.81682200
 H                  0.46734500   -3.61206000    2.77089900
 C                 -1.13947500   -3.33949300    1.35992300
 H                 -1.89158500   -3.82413000    1.97256600
 C                  3.06919400   -2.53197700    2.60091700
 C                  5.45552100   -2.27104200    3.23861300
 C                  5.55590800   -3.21723700    4.26944900
 H                  4.65269500   -3.59565300    4.72931800
 C                  6.81586800   -3.67426700    4.66070700
 H                  6.88448400   -4.41393600    5.45471300
 C                  7.98010100   -3.19087500    4.05670000
 H                  8.95446200   -3.55042700    4.37595400
 C                  7.87704300   -2.24048000    3.03604400
 H                  8.76590700   -1.85742800    2.54383000
 C                  6.62529200   -1.79138200    2.62269000
 C                 -6.01108400   -1.85268900    0.12480200
 C                 -6.51465400   -2.81211000   -0.79284000
 C                 -7.59646700   -3.56351600   -0.39292500
 H                 -8.01650700   -4.30290600   -1.06933100
 C                 -8.14843600   -3.42346000    0.90999600
 C                 -9.22603800   -4.24818300    1.33313900
 H                 -9.64382500   -4.95872900    0.62443300
 C                 -9.72210800   -4.16515600    2.61439500
 H                -10.54255200   -4.80492200    2.92633400
 C                 -9.14801700   -3.25564300    3.53401200
 H                 -9.52308800   -3.21111400    4.55253000
 C                 -8.11175700   -2.43120300    3.15270000
 H                 -7.67711900   -1.74622200    3.87131700
 C                 -7.59330900   -2.46906000    1.82920600
 C                 -6.51670500   -1.62026900    1.39103200
 C                 -5.90740800   -0.56277200    2.25585700
 C                 -6.67570900    0.50731900    2.82732800
 C                 -8.05453100    0.70464500    2.54016400
 H                 -8.55868300    0.01073700    1.87760000
 C                 -8.75394500    1.75655300    3.09052600
 H                 -9.80513100    1.88922700    2.85039000
 C                 -8.11487200    2.66400000    3.96946200
 H                 -8.67935600    3.48222400    4.40727000
 C                 -6.77816300    2.50801600    4.26096100
 H                 -6.27331200    3.20492000    4.92547500
 C                 -6.02091800    1.44884500    3.68868300
 C                 -4.62780000    1.33612000    3.93379400
 H                 -4.14722600    2.05971600    4.58659300
 C                 -3.86027600    0.36591100    3.32514300
 C                 -4.53944300   -0.56159800    2.48793000
 C                 -5.79360500   -2.96603100   -2.09317400
 C                 -5.93171300   -1.97062300   -3.08738500
 C                 -6.87127200   -0.89563100   -2.97630400
 H                 -7.51728100   -0.85827600   -2.10509400
 C                 -6.96988900    0.06732000   -3.94887900
 H                 -7.69034900    0.87376300   -3.85446100
 C                 -6.12304900    0.03205900   -5.09503700
 H                 -6.21356400    0.80672200   -5.85140200
 C                 -5.20820200   -0.97760800   -5.24075300
 H                 -4.55959400   -1.01684600   -6.11254800
 C                 -5.08380300   -2.00803300   -4.25584600
 C                 -4.14622000   -3.03810700   -4.39000400
 H                 -3.49953200   -3.05620100   -5.26488600
 C                 -4.01061500   -4.03663000   -3.42114200
 C                 -3.03174800   -5.07173400   -3.55330800
 H                 -2.41101800   -5.08448800   -4.44592900
 C                 -2.87059800   -6.01892300   -2.57759700
 H                 -2.11994500   -6.79670500   -2.68703400
 C                 -3.68559700   -5.98401400   -1.40830500
 H                 -3.54036300   -6.73277200   -0.63466500
 C                 -4.64046800   -5.01483200   -1.24754300
 H                 -5.24167300   -4.99379300   -0.34542600
 C                 -4.84980200   -4.00636100   -2.24347500
 C                 -2.37483800    0.28968600    3.48274800
 C                 -1.79318300   -0.76803400    4.21773400
 C                 -2.57436600   -1.77003100    4.87688400
 H                 -3.65702200   -1.71011900    4.82785700
 C                 -1.97889000   -2.79546900    5.56621400
 H                 -2.59420600   -3.54637900    6.05503500
 C                 -0.55911700   -2.88903700    5.65056600
 H                 -0.10531700   -3.71519000    6.19065400
 C                  0.22798900   -1.94531600    5.04481800
 H                  1.31032500   -2.03174400    5.06832000
 C                 -0.35349500   -0.86319700    4.31188600
 C                  0.44571200    0.08383600    3.66284700
 H                  1.52826700   -0.00325500    3.71153600
 C                 -0.11647400    1.13345300    2.92903200
 C                  0.70971900    2.08271100    2.24913200
 H                  1.78361000    1.94599200    2.27914800
 C                  0.15970600    3.11175200    1.53177000
 H                  0.79441200    3.80700400    0.99403700
 C                 -1.25479700    3.23038300    1.43725700
 H                 -1.68194700    4.02960900    0.83770500
 C                 -2.08816600    2.33015900    2.06227500
 H                 -3.16036300    2.43291100    1.95761800
 C                 -1.55582900    1.25024300    2.84312600
 H                  6.54453700   -1.09587100    1.79201900
 S                  2.23464300    1.87408700   -2.16536800
 O                  4.75652600   -0.94998900   -0.53454100
 O                  5.20401900    1.55645500   -0.66698300
 O                  3.04378500    2.91815500   -2.81522800
 O                  1.21269300    2.32956500   -1.19531800
 P                  3.98282400    0.48990300   -0.42935300
 C                  5.58948500   -1.19089400   -1.61764800
 C                  5.18566500   -2.21392500   -2.51831600
 C                  4.13509400   -3.94090000   -1.04096200
 C                  5.29350900   -3.97936300   -0.19859100
 H                  6.14849900   -3.35835800   -0.43965500
 C                  5.33918100   -4.77110400    0.91939500
 H                  6.21731200   -4.75113100    1.55790000
 C                  4.23544700   -5.59942000    1.26948200
 H                  4.27796000   -6.19434400    2.17651700
 C                  3.12097800   -5.62237800    0.47554000
 H                  2.26700000   -6.24311900    0.73504100
 C                  3.03142200   -4.80678700   -0.69518800
 C                  1.88769100   -4.81742000   -1.49855500
 H                  1.05238100   -5.45844800   -1.22422600
 C                  1.77211300   -3.99299000   -2.61987500
 C                  0.57539200   -3.97728200   -3.40259000
 H                 -0.24271700   -4.62959000   -3.10845300
 C                  0.44642600   -3.13507200   -4.47476400
 H                 -0.47346300   -3.12097400   -5.05417400
 C                  1.51015800   -2.25055800   -4.81578800
 H                  1.38517900   -1.55757000   -5.64220300
 C                  2.67005300   -2.22951800   -4.08482700
 H                  3.44765600   -1.51475900   -4.32709300
 C                  2.85894000   -3.10373900   -2.96679400
 C                  7.24668000    0.32527800   -0.56452700
 C                  8.48394200    0.04519100    0.11428000
 C                  9.34773200   -1.02395200   -0.25484000
 H                  9.07046100   -1.67076000   -1.07809400
 C                 10.52444800   -1.25566200    0.42412200
 H                 11.16337400   -2.08128300    0.12353100
 C                 10.90240100   -0.43728900    1.51556200
 H                 11.83466600   -0.62808600    2.03945700
 C                 10.07236200    0.58232800    1.92307600
 H                 10.33401700    1.20014500    2.77838900
 C                  8.84580000    0.84010300    1.25213300
 C                  7.95246400    1.83480300    1.72710000
 H                  8.22210100    2.40461000    2.61217300
 C                  6.73034800    2.05820200    1.13003200
 C                  6.41436100    1.29816400   -0.03112500
 C                  1.21956300    1.13169300   -3.53560200
 F                  1.98143200    0.73192100   -4.55630600
 N                  3.03659700    0.58066700   -1.72614200
 F                  0.48485700    0.10004000   -3.09210300
 F                  0.37364400    2.08124100   -3.98482800
 C                  5.96359600   -2.41314300   -3.63969800
 H                  5.69040200   -3.19386200   -4.34457100
 C                  7.11802400   -1.62627300   -3.89554500
 C                  7.87187400   -1.79101700   -5.08909300
 H                  7.53976000   -2.52981900   -5.81441500
 C                  8.99197600   -1.02764700   -5.33067700
 H                  9.55596400   -1.15900300   -6.24989000
 C                  9.40528800   -0.06042200   -4.38283200
 H                 10.27927100    0.55252200   -4.58534700
 C                  8.70460300    0.11523800   -3.20935500
 H                  9.02340700    0.86396900   -2.49227100
 C                  7.55052500   -0.66367800   -2.92387600
 C                  6.78692800   -0.50107800   -1.71996400
 C                  4.03110300   -3.09686900   -2.17537600
 O                  3.42008800    0.51983000    0.95860300
 C                  5.73584000    3.01263100    1.70652600
 C                  5.00466100    2.64219300    2.85887200
 C                  5.50757900    4.25774700    1.08145800
 C                  4.00012600    3.54142400    3.38105700
 C                  5.18569600    1.38811100    3.52488500
 C                  4.52849800    5.16412100    1.63551600
 C                  6.22022700    4.67280100   -0.08837500
 C                  3.22733900    3.13899500    4.51620300
 C                  3.79179500    4.77630900    2.75930500
 C                  4.42122400    1.03550700    4.60609400
 H                  5.93733300    0.70041100    3.15822500
 C                  4.33648000    6.43955600    1.01787800
 C                  5.99578700    5.89810000   -0.66053800
 H                  6.95065500    3.99867800   -0.52318900
 C                  3.42367200    1.92038000    5.10958000
 H                  2.46376300    3.81891900    4.88573800
 H                  3.03733100    5.45107600    3.15890600
 H                  4.56880500    0.06550200    5.07156800
 H                  3.60598200    7.11829200    1.45210100
 C                  5.04633900    6.79966300   -0.09757800
 H                  6.54503200    6.18845300   -1.55171400
 H                  2.81715500    1.61971600    5.95928200
 H                  4.88473800    7.76906400   -0.56097300
 C                 -5.46483300    3.34452500   -1.83038300
 C                 -5.23480000    3.45464400   -0.31431100
 C                 -6.93893800    2.92453500   -2.03464000
 O                 -7.62017300    3.25292900   -2.98124000
 O                 -4.75361200    2.57712700    0.37090600
 O                 -7.36382300    2.13604500   -1.03619000
 O                 -5.68287800    4.61870000    0.17502300
 C                 -8.74714100    1.73074300   -1.08154600
 H                 -8.91818700    1.04904600   -1.91791500
 H                 -8.92510400    1.22834200   -0.13256000
 H                 -9.39356500    2.60508500   -1.18825800
 C                 -5.56599800    4.77485500    1.60661900
 H                 -4.51973800    4.68417800    1.91115700
 H                 -5.94560400    5.77418600    1.81907700
 H                 -6.16023200    4.01380600    2.11709700
 C                 -5.22533300    4.69246500   -2.57581100
 H                 -5.65165300    4.58294400   -3.57713700
 H                 -5.79654300    5.47079300   -2.06389400
 C                 -3.76553000    5.03497000   -2.65823900
 H                 -3.23637600    4.60684200   -3.50702100
 C                 -3.07199000    5.70768900   -1.72581700
 H                 -3.61365000    6.12132700   -0.87465700
 C                 -1.61009500    5.82982500   -1.67427000
 C                 -0.76905700    5.32655200   -2.68850900
 C                 -1.00526600    6.36759400   -0.52377300
 C                  0.61230300    5.32083400   -2.53801400
 H                 -1.19817200    4.90765600   -3.59367900
 C                  0.38321400    6.36679900   -0.37521600
 H                 -1.63428600    6.76308300    0.27130600
 C                  1.19658800    5.83175000   -1.37524600
 H                  1.24068700    4.87786400   -3.30256500
 H                  0.82859400    6.76644300    0.53213300
 H                  2.27245300    5.79547600   -1.24897600
 C                 -4.58122400    2.18533900   -2.39246800
 H                 -4.95492300    1.23085000   -2.01326100
 H                 -4.70081800    2.15267300   -3.48196100
 C                 -3.14723800    2.29203600   -2.06931900
 C                 -1.94447500    2.38152900   -1.79827600
 H                 -0.91365700    2.70551300   -1.74061200


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

-Au -Ag
SDD








