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

Relaxation TS to intermediate after cyclisation of the matched case

0 1
 Au                -3.29141600   -1.36472500    0.45335300
 P                 -4.66248000    0.21447200   -0.53200100
 O                 -3.79130900    1.44319100   -1.14034800
 O                 -5.74063100    0.84701200    0.49831300
 O                 -5.63257300   -0.03387600   -1.83327900
 O                  1.42382900   -1.26598500   -4.25329600
 N                  1.42963600   -0.25915900   -2.16663300
 H                  2.01733400   -0.12329300   -1.34715000
 N                  3.33428200   -1.22389300   -2.94354800
 H                  3.67967900   -0.90304900   -2.04288800
 C                 -2.45707500    1.10424800   -1.48802700
 C                 -1.42938300    1.42191000   -0.60318900
 H                 -1.64154800    1.98212700    0.29915800
 C                 -0.14444200    0.97529500   -0.88019500
 H                  0.65758200    1.19756400   -0.18595600
 C                  0.11891700    0.20538600   -2.02905100
 C                 -0.92180000   -0.06811600   -2.93113300
 H                 -0.72781200   -0.64777600   -3.82129300
 C                 -2.21427900    0.37924700   -2.65107600
 H                 -3.03243000    0.13626900   -3.32185800
 C                  2.00877900   -0.94007300   -3.21906300
 C                  4.28940000   -1.86129400   -3.74260600
 C                  4.01707000   -2.44392600   -4.99206600
 H                  3.01566700   -2.39155800   -5.39561100
 C                  5.04818500   -3.07443700   -5.69400600
 H                  4.82586500   -3.52083300   -6.66017100
 C                  6.34474600   -3.13735900   -5.17997500
 H                  7.13572400   -3.63037700   -5.73800100
 C                  6.61385300   -2.55038600   -3.93860000
 H                  7.61615900   -2.57582700   -3.52213300
 C                  5.59948400   -1.91797100   -3.22668600
 C                 -6.67308200    1.80205800    0.07994700
 C                 -6.42878300    3.13442900    0.51687800
 C                 -7.37757400    4.08212100    0.19676500
 H                 -7.23912000    5.10767400    0.52764500
 C                 -8.49094300    3.77053600   -0.62805000
 C                 -9.40791300    4.78362500   -1.02148000
 H                 -9.27273400    5.78688200   -0.62543200
 C                -10.43061600    4.51022700   -1.90119600
 H                -11.12090400    5.29400000   -2.19947600
 C                -10.56848700    3.20726900   -2.43672200
 H                -11.35660600    3.00126200   -3.15540600
 C                 -9.70824400    2.19826600   -2.06073000
 H                 -9.82313900    1.20815200   -2.48591700
 C                 -8.66250600    2.43550000   -1.12682600
 C                 -7.75327400    1.40728200   -0.69280000
 C                 -7.90659000   -0.03089300   -1.07208400
 C                 -9.11640300   -0.77433900   -0.83621000
 C                -10.23436700   -0.23584200   -0.14060300
 H                -10.17837800    0.77182000    0.25301800
 C                -11.38055400   -0.97755500    0.04663700
 H                -12.21869500   -0.54373300    0.58455100
 C                -11.47400700   -2.30063800   -0.44801700
 H                -12.38699200   -2.87044800   -0.30136300
 C                -10.39774700   -2.86719600   -1.09174500
 H                -10.44389500   -3.89289200   -1.44871700
 C                 -9.19294700   -2.13640100   -1.28382700
 C                 -8.04806000   -2.76305200   -1.84141700
 H                 -8.10455800   -3.81324500   -2.11433100
 C                 -6.84641700   -2.09710400   -1.96041200
 C                 -6.82847800   -0.71769600   -1.61246600
 C                 -5.11624700    3.44616600    1.15687300
 C                 -4.74927600    2.82697600    2.37554100
 C                 -5.66526100    2.05186700    3.15674900
 H                 -6.70458600    2.00076800    2.84784100
 C                 -5.24739000    1.36513900    4.26838800
 H                 -5.96095000    0.77451100    4.83707600
 C                 -3.88366500    1.40999800    4.68345600
 H                 -3.55327800    0.82798200    5.53835300
 C                 -2.98380500    2.18307800    3.99831100
 H                 -1.94223600    2.21219700    4.30002500
 C                 -3.38743300    2.92366100    2.84311600
 C                 -2.47027900    3.70315700    2.13200300
 H                 -1.44620800    3.76923400    2.48569800
 C                 -2.82974200    4.35958000    0.95150400
 C                 -1.86173600    5.10913300    0.21197800
 H                 -0.85592600    5.17944300    0.61517900
 C                 -2.18552500    5.68883400   -0.98536700
 H                 -1.44889800    6.25871200   -1.54466800
 C                 -3.49710800    5.53012900   -1.51859400
 H                 -3.73873200    5.97136000   -2.48164800
 C                 -4.45009300    4.81446300   -0.84123200
 H                 -5.43138600    4.68826600   -1.28198200
 C                 -4.17132800    4.21543400    0.43105200
 C                 -5.55993600   -2.78649800   -2.27760700
 C                 -4.80836200   -2.43694700   -3.42375300
 C                 -5.29201300   -1.51826200   -4.40927400
 H                 -6.28933300   -1.10618000   -4.29647000
 C                 -4.51700100   -1.14928800   -5.47876800
 H                 -4.90406600   -0.44416600   -6.20898300
 C                 -3.20280800   -1.67879200   -5.64424900
 H                 -2.59839800   -1.36295700   -6.48961600
 C                 -2.70994200   -2.58194900   -4.73998600
 H                 -1.70869100   -2.99006500   -4.85237800
 C                 -3.49006100   -2.99594100   -3.61410700
 C                 -2.99482900   -3.91896400   -2.68846900
 H                 -1.99966600   -4.33452800   -2.83209900
 C                 -3.73740800   -4.29899600   -1.56671300
 C                 -3.21249300   -5.23283100   -0.61953100
 H                 -2.24335000   -5.67534000   -0.82564800
 C                 -3.89384500   -5.54066700    0.52694000
 H                 -3.47718500   -6.24205500    1.24444200
 C                 -5.15059600   -4.92355700    0.78896100
 H                 -5.67653400   -5.15195100    1.71179700
 C                 -5.70276000   -4.04383500   -0.10699100
 H                 -6.65696500   -3.58432700    0.12108100
 C                 -5.03649600   -3.70642200   -1.33272900
 C                 -0.23479800   -1.30149200    4.36584100
 C                 -1.20738800   -2.09522700    5.24091600
 C                  0.29995300   -0.09284600    5.12847900
 O                 -0.11185400    1.04235100    5.02901100
 O                 -1.29162100   -3.30756800    5.24398100
 O                  1.30178700   -0.45777200    5.94505900
 O                 -2.00696600   -1.28848100    5.95694300
 C                  1.95789500    0.62356600    6.64339400
 H                  1.23157400    1.19523100    7.22640800
 H                  2.68559000    0.14391400    7.29695400
 H                  2.45415000    1.27024900    5.91722200
 C                 -3.02882300   -1.94367100    6.73685700
 H                 -2.57634300   -2.63460900    7.45221900
 H                 -3.55660200   -1.14343100    7.25466600
 H                 -3.70873900   -2.49205000    6.07981800
 C                  0.89982100   -2.22763800    3.87107400
 H                  1.75366400   -1.61247600    3.58472300
 H                  1.22477500   -2.92252800    4.64520500
 C                  0.33486500   -2.98201400    2.64978100
 H                  0.03489300   -4.00137100    2.88680500
 C                  1.08698700   -2.82731800    1.41545700
 H                  1.61722700   -1.88276800    1.28572700
 C                  1.11479700   -3.73735400    0.32530000
 C                  1.79760700   -3.33993000   -0.85139800
 C                  0.45576800   -4.99650600    0.34840000
 C                  1.77367600   -4.13875700   -1.98659800
 H                  2.34491200   -2.40892000   -0.83645800
 C                  0.45135200   -5.79519900   -0.78361500
 H                 -0.04798200   -5.33379000    1.24719600
 C                  1.09214000   -5.35927400   -1.95528700
 H                  2.28745300   -3.81787000   -2.88622400
 H                 -0.04525300   -6.76036100   -0.76613000
 H                  1.07252200   -5.98827600   -2.84076600
 C                 -0.98352300   -0.89844600    3.06746900
 H                 -2.01919500   -0.59452500    3.23919200
 H                 -0.45953000   -0.05254700    2.61783100
 C                 -0.91652600   -2.12665400    2.18709600
 C                 -1.75015500   -2.47913900    1.19152000
 H                 -1.49144000   -3.36821500    0.61639700
 H                  5.81668700   -1.45075900   -2.27012000
 S                  2.57221900    1.53515300    2.33584200
 O                  4.77815200    1.18522800   -1.13201000
 O                  5.61283000    0.28693600    1.06235100
 O                  3.25152200    1.57845500    3.64191600
 O                  1.58384600    0.45022900    2.13782400
 P                  4.21338200    0.58999000    0.27517000
 C                  5.83637200    2.08568500   -1.16657900
 C                  5.52467800    3.41494600   -1.56543700
 C                  3.33586600    3.21931100   -2.80497000
 C                  3.88094000    2.27609200   -3.73493900
 H                  4.93433100    2.02479000   -3.67579800
 C                  3.09543600    1.67748800   -4.68481000
 H                  3.52763700    0.94456200   -5.36010300
 C                  1.70534900    1.97774600   -4.77567300
 H                  1.09374500    1.45882600   -5.50661000
 C                  1.14675700    2.89363700   -3.92556900
 H                  0.08678800    3.12846200   -3.98051700
 C                  1.93644500    3.55406500   -2.93168500
 C                  1.38259600    4.52369200   -2.08994600
 H                  0.32814800    4.76907200   -2.18931000
 C                  2.15036900    5.17814900   -1.12193900
 C                  1.59601600    6.21761300   -0.30916600
 H                  0.57297000    6.52901400   -0.49646200
 C                  2.33343300    6.82256400    0.67264800
 H                  1.89783900    7.61120100    1.27992200
 C                  3.67336100    6.40344800    0.91044000
 H                  4.24073900    6.85651700    1.71872500
 C                  4.24730600    5.42369400    0.14335400
 H                  5.26116000    5.10724600    0.35579500
 C                  3.53200700    4.79740300   -0.93012900
 C                  7.36500100    0.20692000   -0.56317600
 C                  8.34924800   -0.56978900   -1.26956900
 C                  9.05063000   -0.08414900   -2.40770600
 H                  8.82801700    0.90722400   -2.78333200
 C                  9.99318700   -0.86018800   -3.04659900
 H                 10.50809400   -0.46941400   -3.91950800
 C                 10.28861100   -2.16567200   -2.58410800
 H                 11.03967200   -2.76336300   -3.09243900
 C                  9.60325100   -2.68056800   -1.50706900
 H                  9.79614500   -3.69265000   -1.16041200
 C                  8.60818300   -1.91285200   -0.84026700
 C                  7.82683400   -2.48036600    0.19697300
 H                  8.01400300   -3.50991900    0.48809900
 C                  6.78516000   -1.79215400    0.78797800
 C                  6.59983600   -0.43430200    0.40105800
 C                  1.57093400    3.10610700    2.27122700
 F                  2.35493000    4.17020400    2.43862800
 N                  3.52305200    1.79044400    1.08832900
 F                  0.91722400    3.21828400    1.10420500
 F                  0.66647400    3.07364000    3.26115500
 C                  6.57241000    4.30541100   -1.68049900
 H                  6.37039700    5.32252200   -2.00452300
 C                  7.89807700    3.94999400   -1.32394500
 C                  8.94654000    4.91008800   -1.36082800
 H                  8.71859100    5.91302400   -1.71297300
 C                 10.21675800    4.58654600   -0.94151300
 H                 11.00859200    5.32971400   -0.96718700
 C                 10.48605700    3.28475800   -0.45433800
 H                 11.48164100    3.04007300   -0.09484600
 C                  9.49598100    2.32666100   -0.42383700
 H                  9.71754000    1.33842900   -0.03826400
 C                  8.17962700    2.61658400   -0.87836300
 C                  7.11952100    1.64371500   -0.88009600
 C                  4.10729900    3.82295100   -1.78321100
 O                  3.44059700   -0.64495800   -0.08901200
 C                  5.83648200   -2.46615300    1.72099700
 C                  5.11544900   -3.59755900    1.25793900
 C                  5.64227100   -1.98724000    3.04035500
 C                  4.21509000   -4.28234900    2.16056000
 C                  5.21713900   -4.10810800   -0.07863300
 C                  4.66232700   -2.62023900    3.89303600
 C                  6.39175300   -0.89749300    3.58856000
 C                  3.57006200   -5.48454600    1.73034400
 C                  3.98865000   -3.75783700    3.43712800
 C                  4.56908000   -5.25529400   -0.45660600
 H                  5.80616800   -3.57235700   -0.81218800
 C                  4.42320300   -2.09061100    5.20074900
 C                  6.14731800   -0.42887000    4.85272900
 H                  7.16518400   -0.43490600    2.98653600
 C                  3.75508200   -5.97292000    0.46537300
 H                  2.91668400   -5.99650900    2.43289600
 H                  3.28624200   -4.25940000    4.09911700
 H                  4.66045200   -5.60994400   -1.47908800
 H                  3.65802900   -2.55665600    5.81576500
 C                  5.13902200   -1.02073800    5.66651700
 H                  6.72377500    0.40656500    5.23933600
 H                  3.25339400   -6.88169000    0.14769400
 H                  4.95224200   -0.62500100    6.66043700

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

-Au -Ag
SDD











