%nprocshared=24
%mem=120GB
#p wb97xd/genecp scrf=(solvent=dichloromethane,pcm) nosymm scf=xqc

monomer pre TS search enol proton transfer two products

0 1
 O                0  -10.43280900   -3.06817300    6.93082700 H
 C                0  -10.29067200   -3.07814400    8.15641700 H
 O                0  -10.83379500   -4.07773300    8.86767900 H
 C                0  -11.48726100   -5.13148700    8.14124200 H
 H                0  -10.72378000   -5.72102600    7.62430500 H
 H                0  -12.14294700   -4.69684000    7.38530800 H
 C                0   -9.49478000   -2.11848800    8.91895100 H
 C                0   -9.20638600   -0.85218800    8.17126600 H
 C                0   -7.99891500   -0.07375400    8.10659000 H
 C                0  -10.09857200   -0.17299600    7.34371700 H
 C                0   -8.21644600    0.98666700    7.26832600 H
 C                0   -6.72090700   -0.19607000    8.76014800 L H 9   0.0000
 H                0  -11.08770600   -0.46127300    7.02163000 H
 C                0   -7.21284500    1.97982600    7.03132300 L H 11   0.0000
 C                0   -5.77668400    0.74063200    8.52078000 L
 H                0   -6.52228000   -1.01762200    9.43558700 L
 C                0   -6.02410700    1.83382600    7.65306100 L
 H                0   -7.40375000    2.82106400    6.37771900 L
 H                0   -4.81292500    0.65916100    9.00675600 L
 H                0   -5.24567400    2.56838600    7.49143300 L
 C                0   -9.60783100   -1.98766000   10.39201400 H
 C                0   -9.19628600   -0.77147200   11.03938700 H
 C                0  -10.10266200   -2.99077600   11.27502400 H
 C                0   -9.25751900   -0.61043900   12.44278000 H
 H                0   -8.69529400    0.00525900   10.47266400 H
 C                0  -10.18103800   -2.79766400   12.64520200 H
 H                0  -10.42054900   -3.93668500   10.86764000 H
 C                0   -9.76304700   -1.60949200   13.25343200 H
 H                0   -8.86672100    0.30602700   12.87407100 H
 H                0  -10.57441200   -3.60315300   13.25850300 H
 H                0   -9.81247500   -1.48432400   14.32918800 H
 N                0   -9.48795800    0.93658800    6.79778400 H
 C                0  -12.25340900   -5.95911200    9.15125300 H
 H                0  -12.76953000   -6.77883000    8.64319700 H
 H                0  -11.58171900   -6.39029600    9.89959900 H
 H                0  -13.00214500   -5.34818900    9.66444900 H
 N                0  -14.03334100    1.58160700    9.62563700 L H 101   0.0000
 N                0  -14.23591100    0.41229200   11.85538400 L H 101   0.0000
 C                0  -14.95103200    2.19173700   10.53118100 L
 C                0  -15.06548800    1.56992300   11.70438900 L
 H                0  -15.47622000    3.10680800   10.29740300 L
 H                0  -15.66578100    1.96349000   12.51251100 L
 C                0  -13.53294300    2.20437100    8.43514400 L
 C                0  -12.35152600    2.99382000    8.48105100 L
 C                0  -14.24866100    2.06869700    7.21612500 L
 C                0  -11.88716500    3.59505400    7.29714200 L
 C                0  -11.61839700    3.27013900    9.78868800 L
 C                0  -13.75607400    2.70456400    6.06169800 L
 C                0  -15.56845100    1.30729900    7.14533100 L
 H                0  -10.99424300    4.20601600    7.29958900 L
 C                0  -12.57950700    3.44402900    6.10141600 L
 H                0  -12.08567100    2.71216100   10.62023800 L
 C                0  -10.15644600    2.81391300    9.72907600 L
 C                0  -11.71461800    4.75265800   10.15970600 L
 H                0  -14.29040500    2.64231400    5.12341200 L
 H                0  -15.73103700    0.72674900    8.07649400 L
 C                0  -15.59077400    0.29083600    5.99372200 L
 C                0  -16.73790800    2.28803000    7.02333800 L
 H                0  -12.21459200    3.92514600    5.20309400 L
 H                0   -9.67019100    2.95464900   10.71742200 L
 H                0  -10.11373200    1.73794700    9.47492800 L
 H                0   -9.57925200    3.38583200    8.97308600 L
 H                0  -11.16136000    5.38620900    9.43462100 L
 H                0  -11.29337900    4.92200100   11.17347400 L
 H                0  -12.77915000    5.06423200   10.16801200 L
 H                0  -15.67236600    0.79516200    5.00818800 L
 H                0  -16.46543900   -0.38493900    6.10581500 L
 H                0  -14.66920400   -0.32665900    6.00007500 L
 H                0  -16.63468700    2.92165000    6.11702900 L
 H                0  -16.76855400    2.93997500    7.91944700 L
 H                0  -17.70065000    1.74023200    6.96038400 L
 C                0  -13.76786400   -0.09863900   13.11753600 L
 C                0  -14.04479900   -1.45215100   13.46176300 L
 C                0  -12.94657200    0.69170100   13.97974100 L
 C                0  -13.46897300   -2.00035100   14.62110600 L
 C                0  -14.94083700   -2.33412200   12.60073200 L
 C                0  -12.41881200    0.10018200   15.14418500 L
 C                0  -12.59855500    2.15218300   13.69632600 L
 H                0  -13.63815200   -3.03499300   14.88817700 L
 C                0  -12.67051500   -1.22945100   15.45297500 L
 H                0  -15.42091300   -1.73230000   11.80515700 L
 C                0  -14.11922300   -3.43552100   11.91920300 L
 C                0  -16.09499700   -2.94095600   13.41206500 L
 H                0  -11.78936100    0.66612800   15.81786800 L
 H                0  -13.05501700    2.50357400   12.75932900 L
 C                0  -11.09153300    2.34328600   13.50069200 L
 C                0  -13.13088100    3.06951100   14.80542400 L
 H                0  -12.23996400   -1.66709900   16.34450500 L
 H                0  -14.75770700   -4.00083000   11.20787100 L
 H                0  -13.27369100   -2.99044300   11.35440500 L
 H                0  -13.70536500   -4.14595000   12.66592800 L
 H                0  -15.73212100   -3.71214500   14.12330500 L
 H                0  -16.82680200   -3.41946300   12.72648500 L
 H                0  -16.62187800   -2.15015100   13.98486900 L
 H                0  -10.51823600    2.05288200   14.40545100 L
 H                0  -10.86739500    3.40631100   13.26891300 L
 H                0  -10.75528500    1.73159400   12.64024400 L
 H                0  -12.66157200    2.83896700   15.78436400 L
 H                0  -14.23218900    2.95250400   14.89651800 L
 H                0  -12.91123400    4.13057900   14.56377200 L
 P                0  -13.34039000    0.12998000   10.35423500 H
 O                0  -14.36783800   -1.04775400    9.64001700 L H 101   0.0000
 C                0  -13.63739800   -1.68146100    8.62479800 L
 H                0  -12.74879600   -2.19543200    9.04854300 L
 H                0  -13.31414000   -0.94680600    7.85534000 L
 C                0  -14.51945600   -2.72316500    7.95567300 L
 H                0  -13.99273800   -3.15569200    7.08013100 L
 H                0  -14.75957700   -3.53542200    8.67329700 L
 H                0  -15.46532900   -2.25751800    7.60853500 L
 Cu               0  -11.14563000   -0.22892300   10.54760400 H
 H                0   -9.89733100    1.54176100    6.10450200 H
 F                0  -22.97653500    3.28777700   14.61908800 L
 F                0  -15.15835300    5.41395700    6.89570300 L
 F                0  -21.36629000    7.99379500    8.03091300 L
 F                0  -22.28726500    4.55532200   16.34094400 L
 F                0  -16.13152900    7.43573100    7.07131700 L
 F                0  -17.35166700    5.64908700    6.46800500 L
 F                0  -18.68327400   -0.06787800    8.49943800 L
 F                0  -19.28596500   -1.54365800   10.07748200 L
 F                0  -17.11167300   -1.08778300    9.73662900 L
 F                0  -23.53424900    7.40445400    7.99286000 L
 C                0  -17.78021200    5.22168400    9.16494500 L
 H                0  -18.50363900    4.90177200    8.42913300 L
 C                0  -20.60263900    4.38628600    9.97738100 L
 C                0  -17.01295300    5.31993200   11.45705000 L
 H                0  -17.15728000    5.10763000   12.51028100 L
 C                0  -21.04608000    4.55016400   13.10096500 L
 H                0  -21.35896700    3.54060900   12.86503900 L
 C                0  -18.97269700    2.83168600   11.48055000 L
 C                0  -20.89564000    5.60340500    9.33106700 L
 H                0  -20.28968500    6.47531900    9.54373600 L
 C                0  -18.77829700    1.86337000   10.47627600 L
 H                0  -18.92785000    2.13676700    9.43935700 L
 C                0  -20.29077500    7.19340200   13.66280900 L
 C                0  -21.25539300    6.54856400   14.44930000 L
 C                0  -18.29866200    1.17713500   13.15496800 L
 C                0  -18.44794800    0.53844200   10.80662400 L
 C                0  -21.95358500    5.70092400    8.41283000 L
 C                0  -18.20630100    0.20817100   12.14662500 L
 H                0  -17.93937800   -0.80877500   12.40405100 L
 C                0  -22.52998600    3.37406700    8.85503900 L
 C                0  -22.70986100    4.58439400   15.02433800 L
 C                0  -22.75575700    4.57739900    8.17293800 L
 H                0  -23.57454600    4.64601800    7.46569100 L
 C                0  -15.82548400    5.94079700   11.04685100 L
 C                0  -15.61961400    6.19130600    9.68170800 L
 H                0  -14.70221100    6.65815200    9.34500600 L
 F                0  -22.16346400    6.77519300    6.32043700 L
 C                0  -19.69874900    6.49815500   12.59487700 L
 H                0  -18.99766200    7.01591800   11.95652300 L
 C                0  -16.58369500    5.82118900    8.73331100 L
 C                0  -20.03339400    5.15493600   12.33123900 L
 C                0  -21.46812400    3.29308900    9.77169500 L
 H                0  -21.34003200    2.38643000   10.34426900 L
 C                0  -21.64761600    5.23225300   14.17095600 L
 C                0  -18.67520100    2.48675000   12.81385400 L
 H                0  -18.71523900    3.24132400   13.58675400 L
 C                0  -16.31025800    6.07917900    7.27215300 L
 C                0  -18.38110300   -0.54672400    9.76115600 L
 C                0  -17.97364700    0.79461000   14.57825100 L
 B                0  -19.40565100    4.34246500   11.07420200 L
 C                0  -22.25204700    6.98792500    7.68417700 L
 C                0  -23.44448100    2.20135000    8.59829400 L
 F                0  -18.76908200   -0.26898800   14.96437400 L
 C                0  -14.79633200    6.31256500   12.08309600 L
 F                0  -15.39087500    7.06823000   13.07782100 L
 F                0  -13.75884100    7.04917600   11.53842300 L
 F                0  -14.28009400    5.15896800   12.63992600 L
 F                0  -23.39976300    1.86880400    7.25651500 L
 F                0  -23.07893500    1.08998900    9.33850900 L
 F                0  -24.74089100    2.54729000    8.93361300 L
 H                0  -21.71626500    7.08080100   15.27370400 L
 C                0  -19.92334500    8.62312100   13.97634100 L
 F                0  -19.44197200    8.70072100   15.27063600 L
 F                0  -21.04715600    9.42154900   13.86515000 L
 F                0  -23.87791300    5.32042400   14.94220800 L
 F                0  -18.18854800    1.84382400   15.45530900 L
 F                0  -16.64570900    0.41863200   14.66090000 L
 F                0  -18.95189600    9.10676700   13.11667800 L
 C                0  -18.03050900    5.01242500   10.53476000 L
 H                0   -9.79461600   -2.31972300    5.54989800 H
 O                0   -6.98358300   -2.07600300    5.93367500 H
 H                0   -7.13864600   -2.76493000    6.97889900 H
 H                0   -6.99419700   -1.14440100    6.21426600 H
 H                0   -7.82270000   -2.14838900    5.36412100 H
 O                0   -9.27410800   -2.02583100    4.76473700 H
 H                0   -9.47668300   -2.65662900    4.06289500 H
 O                0   -7.33020900   -3.37680700    7.94772000 H
 H                0   -6.54107900   -3.42591900    8.50592100 H
 H                0   -8.15012000   -2.91239400    8.49169000 H

-C -N -O -P -H -F -Br -B 0 
6-31g(d)
*****
-Cu 0
lanl2dz 
F  1  1.0
3.525    1.0000
*****

-Cu 0    
lanl2dz 



 
