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

monomero B Nup left preTS cat1 2cat2BAr4F QM

0 1
 O                0  -13.93732000   -4.87315000    7.60439000 H
 C                0  -14.73189000   -5.94421000    7.59562000 H
 O                0  -16.00406800   -5.66472100    7.38185100 H
 C                0  -16.43850800   -4.28748400    7.29762400 H
 H                0  -15.82983100   -3.76596200    6.55575700 H
 H                0  -16.28376400   -3.81474500    8.27123400 H
 C                0  -14.26671900   -7.22034300    7.78003200 H
 C                0  -12.79293200   -7.37321400    7.90888900 H
 C                0  -12.00183800   -7.65719900    9.06239700 H
 C                0  -11.87570700   -7.28854100    6.85408200 H
 C                0  -10.69643700   -7.73234900    8.67494800 H
 C                0  -12.34301600   -7.84718500   10.44433900 L H 9   0.0000
 H                0  -12.03255300   -7.03504900    5.81453900 H
 C                0   -9.65005600   -8.00500300    9.61370200 L H 11   0.0000
 C                0  -11.34959600   -8.10583900   11.32410100 L
 H                0  -13.37299000   -7.78768400   10.77175900 L
 C                0   -9.99628800   -8.18585900   10.90643400 L
 H                0   -8.61689300   -8.06389600    9.29667800 L
 H                0  -11.59046200   -8.25436800   12.36891300 L
 H                0   -9.22715300   -8.39415800   11.63907400 L
 N                0  -10.60417200   -7.50803800    7.33700900 H
 C                0  -17.89887300   -4.31946400    6.90650800 H
 H                0  -18.28005300   -3.29688600    6.83558200 H
 H                0  -18.02962700   -4.80294700    5.93370200 H
 H                0  -18.49185300   -4.85657800    7.65199000 H
 H                0  -13.03030400   -5.16749800    7.79476700 H
 N                0  -14.91889100  -10.64107600    2.99437800 L H 91   0.0000
 N                0  -12.74711500   -9.33974000    2.87765300 L H 91   0.0000
 C                0  -14.01390700  -11.07356600    1.97661500 L
 C                0  -12.87069300  -10.39154800    1.91775700 L
 H                0  -14.20458600  -11.94132900    1.36152400 L
 H                0  -12.07176800  -10.65232200    1.23672400 L
 C                0  -16.00439500  -11.42696900    3.51841800 L
 C                0  -15.76990900  -12.61399200    4.27065600 L
 C                0  -17.34042900  -10.96571600    3.37937500 L
 C                0  -16.86945800  -13.23243600    4.90361300 L
 C                0  -14.39111500  -13.25002300    4.41546300 L
 C                0  -18.36919100  -11.66052100    4.04603100 L
 C                0  -17.69470400   -9.75459900    2.52719000 L
 H                0  -16.72655800  -14.11959900    5.50660800 L
 C                0  -18.11226100  -12.74816600    4.78289900 L
 H                0  -13.63742300  -12.70218300    3.82908600 L
 C                0  -13.90681600  -13.20798300    5.86656300 L
 C                0  -14.38495300  -14.68778900    3.87687500 L
 H                0  -19.39425400  -11.32061000    3.97417500 L
 H                0  -16.78936900   -9.35728900    2.02640900 L
 C                0  -18.27731300   -8.63094500    3.39346500 L
 C                0  -18.67016400  -10.12796600    1.40257100 L
 H                0  -18.92856700  -13.25252100    5.28536800 L
 H                0  -12.90495100  -13.68064300    5.94846900 L
 H                0  -13.81285800  -12.15239800    6.19134300 L
 H                0  -14.60441200  -13.74139500    6.54558100 L
 H                0  -15.05611700  -15.34732700    4.46505700 L
 H                0  -13.36019900  -15.11201800    3.93165400 L
 H                0  -14.71037600  -14.69587900    2.81435700 L
 H                0  -19.26769600   -8.91504500    3.80767400 L
 H                0  -18.40318000   -7.71047400    2.78535500 L
 H                0  -17.59734000   -8.40694500    4.24067300 L
 H                0  -19.66891000  -10.39891800    1.80490600 L
 H                0  -18.27810300  -10.98810700    0.82278200 L
 H                0  -18.79392500   -9.26911600    0.70869700 L
 C                0  -11.47982900   -8.80341900    3.28842100 L
 C                0  -11.05632600   -7.54008800    2.79979600 L
 C                0  -10.60251300   -9.56001300    4.11477900 L
 C                0   -9.76194600   -7.09351000    3.12275700 L
 C                0  -11.94315900   -6.67969200    1.90796700 L
 C                0   -9.31701200   -9.05059000    4.39127300 L
 C                0  -10.99928300  -10.91389100    4.69000700 L
 H                0   -9.39129700   -6.14924100    2.74713900 L
 C                0   -8.91718100   -7.86726100    3.91418800 L
 H                0  -12.96570000   -7.10189300    1.86088900 L
 C                0  -12.08420600   -5.25146100    2.45691600 L
 C                0  -11.41071900   -6.65519200    0.47164400 L
 H                0   -8.62278900   -9.61685100    4.99828300 L
 H                0  -12.04592500  -11.15016400    4.43261600 L
 C                0  -10.93032100  -10.91876500    6.22375300 L
 C                0  -10.14015700  -12.03447100    4.09489100 L
 H                0   -7.92279900   -7.50520200    4.14320400 L
 H                0  -12.87695500   -4.70876600    1.89979100 L
 H                0  -12.36219300   -5.27191800    3.53095900 L
 H                0  -11.13877700   -4.68014000    2.34753100 L
 H                0  -10.36874800   -6.27206800    0.43622700 L
 H                0  -12.04638500   -5.99929200   -0.15993400 L
 H                0  -11.43662500   -7.67926700    0.04191000 L
 H                0   -9.89932200  -10.73148700    6.58872200 L
 H                0  -11.26054200  -11.90184800    6.61900200 L
 H                0  -11.60527400  -10.14118100    6.63593100 L
 H                0   -9.07785200  -11.93198800    4.40146000 L
 H                0  -10.19813800  -12.00840800    2.98537900 L
 H                0  -10.51423100  -13.02242700    4.43908300 L
 P                0  -14.19040600   -9.30675100    3.90035600 H
 O                0  -15.01448100   -7.97959700    3.18100700 L H 91   0.0000
 C                0  -15.03943400   -6.94295700    4.12819000 L
 H                0  -14.01096000   -6.66745500    4.44623100 L
 H                0  -15.63115000   -7.24289300    5.01818600 L
 C                0  -15.69319700   -5.71582100    3.51412300 L
 H                0  -15.65355800   -4.87082600    4.23267300 L
 H                0  -15.16145500   -5.42465000    2.58463700 L
 H                0  -16.75428300   -5.92956000    3.27094500 L
 Cu               0  -14.05325800   -9.50491800    6.11605600 H
 C                0  -15.10489500   -8.42797500    7.81149900 H
 C                0  -16.47380400   -8.47575000    7.43483200 H
 C                0  -14.50534000   -9.67985100    8.17142600 H
 C                0  -17.18072200   -9.67002800    7.41920500 H
 H                0  -16.97772000   -7.56111800    7.15769400 H
 C                0  -15.25099400  -10.87669400    8.15833200 H
 H                0  -13.50140100   -9.69673500    8.58744800 H
 C                0  -16.58228000  -10.88299500    7.77115500 H
 H                0  -18.22403300   -9.65398200    7.11851900 H
 H                0  -14.76754800  -11.79292500    8.48278800 H
 H                0  -17.15009900  -11.80659400    7.75733500 H
 H                0   -9.75581900   -7.45409600    6.79687100 H
 F                0   -8.59762200   -9.86693200   -6.29408100 L
 F                0  -17.54872900  -12.62237600   -1.53565100 L
 F                0  -11.92358200  -14.04741700    2.06961300 L
 F                0   -8.02505300   -7.97615500   -5.22632100 L
 F                0  -16.61226700  -12.96748400    0.48433300 L
 F                0  -16.08231700  -14.29813600   -1.24463400 L
 F                0  -12.53436900  -16.55255000   -5.43494400 L
 F                0  -12.23147900  -15.83710500   -7.54221900 L
 F                0  -14.30408100  -15.91703000   -6.66512900 L
 F                0   -9.86636300  -14.90845900    2.31647900 L
 C                0  -14.06310200  -12.49068700   -1.76644400 L
 H                0  -13.92684400  -13.54507200   -1.97355900 L
 C                0  -11.03072900  -13.42154000   -1.94367500 L
 C                0  -13.21838900  -10.21979300   -1.81850000 L
 H                0  -12.44755500   -9.50834800   -2.07831900 L
 C                0   -9.80110500  -10.68566200   -3.94448000 L
 H                0  -10.10383900  -11.08614100   -4.89888000 L
 C                0  -12.18451900  -12.56931000   -4.23922900 L
 C                0  -11.35229100  -13.67967300   -0.59640900 L
 H                0  -12.07431400  -13.06082500   -0.08444900 L
 C                0  -12.33312400  -13.90961900   -4.65018300 L
 H                0  -12.09493400  -14.71537200   -3.97307500 L
 C                0   -8.83655700   -9.79031400   -1.46387000 L
 C                0   -8.22830500   -9.36630800   -2.65493500 L
 C                0  -13.14438700  -11.84842100   -6.37571600 L
 C                0  -12.83304800  -14.22366600   -5.92564300 L
 C                0  -10.70639600  -14.70207800    0.11764800 L
 C                0  -13.22508600  -13.18648700   -6.78276800 L
 H                0  -13.61304700  -13.42350700   -7.76697000 L
 C                0   -9.35378900  -15.20386600   -1.84688000 L
 C                0   -7.99889500   -9.35715700   -5.15465500 L
 C                0   -9.72838300  -15.47414400   -0.52371200 L
 H                0   -9.23462900  -16.27157600    0.01993900 L
 C                0  -14.44399700   -9.75036200   -1.31236400 L
 C                0  -15.45618900  -10.66894200   -1.00209400 L
 H                0  -16.39399200  -10.31090100   -0.59647100 L
 F                0  -11.57433400  -16.23571400    1.68844700 L
 C                0   -9.96296700  -10.62097700   -1.53026500 L
 H                0  -10.42614500  -10.94686900   -0.60667900 L
 C                0  -15.27837700  -12.03996300   -1.22881500 L
 C                0  -10.46533600  -11.07694900   -2.76489900 L
 C                0   -9.98844800  -14.15914000   -2.53843200 L
 H                0   -9.67788000  -13.91576700   -3.54719100 L
 C                0   -8.70402500   -9.80743600   -3.89824600 L
 C                0  -12.64195800  -11.55056100   -5.09893500 L
 H                0  -12.59564800  -10.52007800   -4.76851500 L
 C                0  -16.39036400  -12.99871200   -0.88016400 L
 C                0  -12.97462500  -15.65262200   -6.39040800 L
 C                0  -13.60559900  -10.76316800   -7.31695100 L
 B                0  -11.67076200  -12.16545900   -2.75068100 L
 C                0  -11.02660600  -14.97206000    1.56615800 L
 C                0   -8.26626200  -16.03011200   -2.48766900 L
 F                0  -12.86497300  -10.82115000   -8.48356300 L
 C                0  -14.70921200   -8.27916200   -1.11411800 L
 F                0  -14.89151800   -8.02265800    0.23148100 L
 F                0  -15.85617800   -7.92038200   -1.79906700 L
 F                0  -13.66466300   -7.50203300   -1.58040800 L
 F                0   -8.64210000  -17.36112800   -2.49142200 L
 F                0   -8.02294700  -15.63809700   -3.79290500 L
 F                0   -7.09706600  -15.89408800   -1.76150000 L
 H                0   -7.36060100   -8.71891800   -2.62345800 L
 C                0   -8.26490000   -9.43231200   -0.11460600 L
 F                0   -9.25477900   -8.89675700    0.68276100 L
 F                0   -7.23710100   -8.51109000   -0.21879100 L
 F                0   -6.68295600   -9.78143600   -5.12072400 L
 F                0  -13.45651300   -9.50311300   -6.76323300 L
 F                0  -14.94106800  -10.95518800   -7.62108200 L
 F                0   -7.77687600  -10.57559900    0.49118700 L
 C                0  -13.00849800  -11.59593400   -2.03396300 L

-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 



 
