%nprocshared=28
%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  -10.31177300   -2.96075300    6.77593000 H
 C                0  -10.28945500   -2.98424300    8.08311200 H
 O                0  -10.81232000   -4.08214000    8.60887300 H
 C                0  -11.16309200   -5.18646500    7.74671000 H
 H                0  -10.24826700   -5.56291500    7.28081500 H
 H                0  -11.83237600   -4.82936400    6.96169900 H
 C                0   -9.78718000   -1.98626500    8.90570900 H
 C                0   -9.42175700   -0.70151500    8.24549800 H
 C                0   -8.15829100   -0.05015300    8.09841300 H
 C                0  -10.32502600    0.10718000    7.53721000 H
 C                0   -8.34318900    1.06265600    7.33117400 H
 C                0   -6.84150400   -0.36068200    8.58366800 L H 9   0.0000
 H                0  -11.34616800   -0.09176700    7.24689700 H
 C                0   -7.25853400    1.93811700    7.00341400 L H 11   0.0000
 C                0   -5.82275500    0.46889900    8.26669300 L
 H                0   -6.66871100   -1.23577800    9.19546300 L
 C                0   -6.03241000    1.62441200    7.47262000 L
 H                0   -7.41788700    2.82193400    6.39938800 L
 H                0   -4.82618700    0.24813900    8.62688900 L
 H                0   -5.19305700    2.26710300    7.24005500 L
 C                0   -9.80982800   -2.01308400   10.38985600 H
 C                0   -9.24573100   -0.91209900   11.10723000 H
 C                0  -10.42649100   -3.01778900   11.17868300 H
 C                0   -9.29167100   -0.84822000   12.50974800 H
 H                0   -8.66157100   -0.15888600   10.58656100 H
 C                0  -10.46170900   -2.93072400   12.56183600 H
 H                0  -10.88112900   -3.86825200   10.69416300 H
 C                0   -9.89803900   -1.85061800   13.24489800 H
 H                0   -8.81193900   -0.01262700   13.00979400 H
 H                0  -10.94734500   -3.72498700   13.12116100 H
 H                0   -9.92166100   -1.80634300   14.32788500 H
 N                0   -9.64985200    1.17198900    6.98628400 H
 C                0  -11.82854200   -6.22253200    8.62548200 H
 H                0  -12.11448400   -7.08736500    8.02017200 H
 H                0  -11.15066600   -6.56387900    9.41316000 H
 H                0  -12.73176300   -5.81441700    9.08937300 H
 N                0  -14.06109500    1.57306200    9.61934300 L H 101   0.0000
 N                0  -14.11927800    0.43859200   11.87861200 L H 101   0.0000
 C                0  -14.91986500    2.19566100   10.57437300 L
 C                0  -14.96282400    1.58956100   11.76022400 L
 H                0  -15.45809700    3.10967500   10.36315900 L
 H                0  -15.52099800    1.98944700   12.59545700 L
 C                0  -13.56477700    2.22787400    8.44407500 L
 C                0  -12.42163500    3.07359900    8.51341100 L
 C                0  -14.25807500    2.07160800    7.21550800 L
 C                0  -11.98845200    3.72742000    7.34545500 L
 C                0  -11.71433900    3.36809400    9.83215500 L
 C                0  -13.78122400    2.73836700    6.07244100 L
 C                0  -15.54631300    1.25996800    7.12531200 L
 H                0  -11.14013900    4.39817800    7.36738800 L
 C                0  -12.65211400    3.54655700    6.13749800 L
 H                0  -12.12089800    2.72880300   10.63255200 L
 C                0  -10.21038900    3.06785700    9.77664700 L
 C                0  -11.96522600    4.81482200   10.26247600 L
 H                0  -14.29828900    2.65503200    5.12605400 L
 H                0  -15.71298400    0.68797400    8.06099100 L
 C                0  -15.49786900    0.22517700    5.99178600 L
 C                0  -16.74959400    2.19364000    6.95952500 L
 H                0  -12.30559500    4.06066700    5.25025000 L
 H                0   -9.73657400    3.30529700   10.75219100 L
 H                0  -10.04778300    1.99127500    9.58248200 L
 H                0   -9.69721800    3.66253800    8.99350000 L
 H                0  -11.50185400    5.53139400    9.55167600 L
 H                0  -11.54581600    4.99315500   11.27562700 L
 H                0  -13.05699700    5.00178200   10.30297100 L
 H                0  -15.55407500    0.71138300    4.99546500 L
 H                0  -16.35726100   -0.47299700    6.08284900 L
 H                0  -14.56110500   -0.36676700    6.04556300 L
 H                0  -16.65547500    2.80754800    6.03876100 L
 H                0  -16.82108600    2.86859900    7.83743200 L
 H                0  -17.68941500    1.60716600    6.89544900 L
 C                0  -13.63056300   -0.08469800   13.12826300 L
 C                0  -13.96295800   -1.41657500   13.50729000 L
 C                0  -12.77520000    0.69156400   13.96843600 L
 C                0  -13.39409900   -1.96285400   14.67149000 L
 C                0  -14.92683900   -2.27156600   12.69337400 L
 C                0  -12.25389600    0.10427100   15.13721100 L
 C                0  -12.39445400    2.13701700   13.65830100 L
 H                0  -13.60518800   -2.98221300   14.96601300 L
 C                0  -12.55486000   -1.20739600   15.47740700 L
 H                0  -15.39200700   -1.66658400   11.89116600 L
 C                0  -14.18624100   -3.43679900   12.02780100 L
 C                0  -16.08917700   -2.79436000   13.55089400 L
 H                0  -11.59655900    0.66080900   15.79191800 L
 H                0  -12.87296400    2.48680500   12.73295800 L
 C                0  -10.88758700    2.28206700   13.42257600 L
 C                0  -12.87403700    3.08657900   14.76375100 L
 H                0  -12.13208700   -1.64284800   16.37370600 L
 H                0  -14.87880700   -4.00275000   11.36989200 L
 H                0  -13.35032600   -3.05250100   11.41023500 L
 H                0  -13.77110200   -4.13364900   12.78644600 L
 H                0  -15.74998500   -3.57225800   14.26662100 L
 H                0  -16.86827000   -3.24214100   12.89739800 L
 H                0  -16.55100000   -1.96516900   14.12425900 L
 H                0  -10.30242900    1.98394100   14.31728800 L
 H                0  -10.63980200    3.33672100   13.17734000 L
 H                0  -10.58565500    1.65199800   12.56107100 L
 H                0  -12.36214900    2.88059600   15.72683200 L
 H                0  -13.97074600    2.97830800   14.90666000 L
 H                0  -12.66294900    4.13921300   14.47916000 L
 P                0  -13.31020400    0.13954600   10.32908000 H
 O                0  -14.37138500   -1.04901300    9.68077000 L H 101   0.0000
 C                0  -13.64815000   -1.78435100    8.72987500 L
 H                0  -12.77696900   -2.28578300    9.20244400 L
 H                0  -13.30203900   -1.12517700    7.90660400 L
 C                0  -14.54710000   -2.85502000    8.13363200 L
 H                0  -13.99164600   -3.41984300    7.35592100 L
 H                0  -14.87578700   -3.56104000    8.92412200 L
 H                0  -15.44117000   -2.38731800    7.67041800 L
 Cu               0  -11.08569300   -0.14183000   10.15767500 H
 H                0  -10.04402700    1.83640700    6.34061000 H
 F                0  -22.96788300    3.24860000   14.62202500 L
 F                0  -15.04319100    5.43576500    7.01724200 L
 F                0  -21.28177700    7.93732800    7.88002300 L
 F                0  -22.34248200    4.58084300   16.31923300 L
 F                0  -16.09359500    7.42345000    7.10686700 L
 F                0  -17.22702600    5.57792200    6.51088300 L
 F                0  -18.68559000   -0.08701800    8.57736600 L
 F                0  -19.26198000   -1.53227100   10.19359300 L
 F                0  -17.09453100   -1.07556000    9.81449300 L
 F                0  -23.45345500    7.36359100    7.82032600 L
 C                0  -17.73768800    5.21751200    9.20257900 L
 H                0  -18.42882700    4.85917500    8.45325000 L
 C                0  -20.58374900    4.38736800    9.95265300 L
 C                0  -17.05565800    5.40513200   11.51598800 L
 H                0  -17.23269800    5.22269000   12.56967300 L
 C                0  -21.07581200    4.55037300   13.08896900 L
 H                0  -21.34894600    3.52502900   12.87301700 L
 C                0  -18.96550900    2.86690700   11.50296300 L
 C                0  -20.85531900    5.58602300    9.26405400 L
 H                0  -20.24869000    6.46064700    9.46264800 L
 C                0  -18.77360200    1.88119600   10.51570800 L
 H                0  -18.93781800    2.13163700    9.47525400 L
 C                0  -20.42782500    7.23320600   13.59550400 L
 C                0  -21.37277400    6.56916600   14.38993600 L
 C                0  -18.24214900    1.25812600   13.20016500 L
 C                0  -18.42322700    0.56760400   10.86832700 L
 C                0  -21.89473700    5.66218400    8.32284400 L
 C                0  -18.15515100    0.26902200   12.21082800 L
 H                0  -17.87531100   -0.73940900   12.48485700 L
 C                0  -22.49887800    3.35518100    8.82785300 L
 C                0  -22.75498000    4.56349700   14.99922300 L
 C                0  -22.70133900    4.53761600    8.10317700 L
 H                0  -23.50591400    4.58984000    7.37843600 L
 C                0  -15.86614800    6.03569500   11.12886000 L
 C                0  -15.62189700    6.25768300    9.76463100 L
 H                0  -14.70807900    6.74360700    9.44575300 L
 F                0  -22.05748700    6.67147200    6.19420900 L
 C                0  -19.80116900    6.53752200   12.54789100 L
 H                0  -19.11400600    7.06610400   11.90279300 L
 C                0  -16.54296600    5.83592900    8.79484500 L
 C                0  -20.08115600    5.17671500   12.31327300 L
 C                0  -21.45536400    3.29563600    9.76686300 L
 H                0  -21.34424600    2.40696800   10.37088400 L
 C                0  -21.71158500    5.23257600   14.13898200 L
 C                0  -18.64172200    2.55461300   12.83780600 L
 H                0  -18.68206000    3.32526100   13.59499900 L
 C                0  -16.23002000    6.06673700    7.33740600 L
 C                0  -18.36537500   -0.53876000    9.84476400 L
 C                0  -17.89225800    0.91116000   14.62684200 L
 B                0  -19.41267900    4.36639900   11.07696200 L
 C                0  -22.16927100    6.92779300    7.54871800 L
 C                0  -23.41813600    2.18196700    8.59144600 L
 F                0  -18.65683500   -0.16384000   15.04272400 L
 C                0  -14.88307900    6.45929000   12.19088000 L
 F                0  -15.51751000    7.27954500   13.10647700 L
 F                0  -13.81062000    7.15090200   11.65488900 L
 F                0  -14.40785000    5.33767600   12.84415100 L
 F                0  -23.35043400    1.80560600    7.26226400 L
 F                0  -23.07626200    1.09248600    9.37427000 L
 F                0  -24.71778000    2.54876700    8.89006500 L
 H                0  -21.86031200    7.10153400   15.19876800 L
 C                0  -20.11820800    8.68274600   13.87875900 L
 F                0  -19.64957800    8.80805500   15.17398900 L
 F                0  -21.27117600    9.43429700   13.74224200 L
 F                0  -23.94992700    5.25148900   14.89152100 L
 F                0  -18.12409600    1.97151900   15.48602600 L
 F                0  -16.55442200    0.57052700   14.70208500 L
 F                0  -19.15997200    9.18414700   13.01445600 L
 C                0  -18.03366800    5.04969600   10.56857000 L
 H                0   -9.76414400   -2.24470200    6.30362800 H
 O                0   -6.52050800   -2.33621500    5.90916600 H
 H                0   -6.67469300   -2.91230700    6.68788700 H
 H                0   -5.74274200   -1.80582900    6.11061100 H
 H                0   -7.98183000   -1.61000300    5.49910500 H
 O                0   -8.92595500   -1.41715600    5.25922800 H
 H                0   -9.03943700   -1.81684900    4.38706800 H
 O                0   -7.28626300   -3.79550100    8.10418200 H
 H                0   -6.74260400   -4.25042600    8.75727100 H
 H                0   -7.93879000   -3.27651700    8.60117100 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 



 
