%nprocshared=20
%mem=40GB
#p wb97xd/genecp scrf=(solvent=dichloromethane,pcm) nosymm scf=xqc

CH prod cat1 H QM

0 1
 O                0  -10.75658000   -2.45382400    5.86747000 H
 C                0   -9.63236700   -2.84394200    5.68677900 H
 O                0   -8.65833700   -2.14762700    5.09282000 H
 C                0   -9.01229600   -0.82799000    4.61241300 H
 H                0   -8.06174900   -0.29390700    4.57817500 H
 H                0   -9.66875300   -0.35766500    5.34678700 H
 C                0   -9.16803300   -4.24338700    6.10407100 H
 C                0   -7.80611000   -4.25200700    6.75633500 H
 C                0   -7.49138100   -4.17147000    8.13773200 H
 C                0   -6.56805000   -4.17241300    6.08043700 H
 C                0   -6.13731300   -4.01949300    8.25296800 H
 C                0   -8.30220100   -4.22719100    9.32186900 L H 9   0.0000
 H                0   -6.39040600   -3.89805300    5.04861600 H
 C                0   -5.50771800   -3.89836700    9.53379300 L H 11   0.0000
 C                0   -7.69509400   -4.12332800   10.52492900 L
 H                0   -9.37475200   -4.35284600    9.25424500 L
 C                0   -6.29132900   -3.95606600   10.63120400 L
 H                0   -4.43819100   -3.76177700    9.61869200 L
 H                0   -8.29217800   -4.16606500   11.42675600 L
 H                0   -5.84041100   -3.87149700   11.61155600 L
 N                0   -5.56600600   -4.01352500    7.02654700 H
 C                0   -9.66901100   -0.90387500    3.24788200 H
 H                0   -9.88744700    0.10684000    2.89031200 H
 H                0   -9.00777900   -1.38426000    2.51927500 H
 H                0  -10.61108500   -1.45588000    3.30134300 H
 H                0   -9.91145300   -4.56703000    6.83604600 H
 N                0   -5.80932600   -9.48629700    4.33367600 L H 91   0.0000
 N                0   -4.20275600   -8.17093000    5.77672200 L H 91   0.0000
 C                0   -4.76546100  -10.26290700    4.92186300 L
 C                0   -3.92911200   -9.57194900    5.69334600 L
 H                0   -4.69945100  -11.33639300    4.80035500 L
 H                0   -3.12974400  -10.04086000    6.25250500 L
 C                0   -6.98109100  -10.04397800    3.71593100 L
 C                0   -7.99385300  -10.66282500    4.50488900 L
 C                0   -7.12703700   -9.98670400    2.30322700 L
 C                0   -9.16771500  -11.11347000    3.87363300 L
 C                0   -7.84379900  -10.87916100    6.00706800 L
 C                0   -8.32472000  -10.43846800    1.72028500 L
 C                0   -6.00124700   -9.49684300    1.39989600 L
 H                0   -9.96727500  -11.56434700    4.44603600 L
 C                0   -9.33411400  -10.98582000    2.50179300 L
 H                0   -6.85378100  -10.54507300    6.35216300 L
 C                0   -8.87176700  -10.06437400    6.79799000 L
 C                0   -7.92630900  -12.36858700    6.36713500 L
 H                0   -8.47577900  -10.38343900    0.65028300 L
 H                0   -5.10080400   -9.25871200    1.99799600 L
 C                0   -6.40552300   -8.22022300    0.65531000 L
 C                0   -5.55984500  -10.58619900    0.41360000 L
 H                0  -10.24422300  -11.33611700    2.04045200 L
 H                0   -8.74829500  -10.24846000    7.88636200 L
 H                0   -8.70944900   -8.98267500    6.61514800 L
 H                0   -9.91035100  -10.33239100    6.51160000 L
 H                0   -8.94523200  -12.77250600    6.19112700 L
 H                0   -7.67461900  -12.51394800    7.43959600 L
 H                0   -7.19789100  -12.94769800    5.75995900 L
 H                0   -7.23043800   -8.41879000   -0.05886100 L
 H                0   -5.53879600   -7.82246800    0.08631200 L
 H                0   -6.73531600   -7.44496500    1.37701800 L
 H                0   -6.35534000  -10.80710500   -0.32872000 L
 H                0   -5.30715300  -11.51823800    0.96317300 L
 H                0   -4.65433800  -10.25359100   -0.13759500 L
 C                0   -3.77164000   -7.37372800    6.88965400 L
 C                0   -2.61867300   -6.55873100    6.76003000 L
 C                0   -4.40499300   -7.49009500    8.15891000 L
 C                0   -2.13135000   -5.89559200    7.90015100 L
 C                0   -1.86340400   -6.44103300    5.44180000 L
 C                0   -3.86146200   -6.79388800    9.25768600 L
 C                0   -5.61479600   -8.39010100    8.37883400 L
 H                0   -1.24046700   -5.28418100    7.84713700 L
 C                0   -2.77003800   -6.03104800    9.13030600 L
 H                0   -2.43536900   -6.92416300    4.62425700 L
 C                0   -1.66526100   -4.97528500    5.02734500 L
 C                0   -0.51811600   -7.16982900    5.52581300 L
 H                0   -4.31604900   -6.87613800   10.23647000 L
 H                0   -5.93028900   -8.84137600    7.42550300 L
 C                0   -6.82775000   -7.60377300    8.88700400 L
 C                0   -5.27568000   -9.55110400    9.32018000 L
 H                0   -2.37319400   -5.51498300    9.99553900 L
 H                0   -1.27983800   -4.92582700    3.98677000 L
 H                0   -2.62839300   -4.42580400    5.06889400 L
 H                0   -0.93665300   -4.46174700    5.68892800 L
 H                0    0.14193100   -6.70343200    6.28796700 L
 H                0   -0.00388800   -7.13578900    4.54158300 L
 H                0   -0.68078200   -8.23542200    5.79574600 L
 H                0   -6.60996400   -7.08135400    9.84130300 L
 H                0   -7.68684100   -8.28668300    9.05362900 L
 H                0   -7.13169300   -6.86257000    8.12287800 L
 H                0   -5.05403600   -9.18493300   10.34483800 L
 H                0   -4.39318400  -10.10606700    8.93580600 L
 H                0   -6.13096400  -10.25847500    9.37435500 L
 P                0   -5.60738300   -7.77683500    4.76854300 H
 O                0   -4.75010300   -7.23342900    3.37814400 L H 91   0.0000
 C                0   -4.96557100   -5.85055700    3.27124700 L
 H                0   -4.61977800   -5.32665600    4.18852900 L
 H                0   -6.04303400   -5.63394400    3.09846000 L
 C                0   -4.17321300   -5.30879100    2.09287200 L
 H                0   -4.31124100   -4.20925500    2.02279700 L
 H                0   -3.09323300   -5.52905300    2.22693600 L
 H                0   -4.52474500   -5.77566400    1.14949300 L
 Cu               0   -7.19266300   -6.34444400    5.61895200 H
 C                0   -9.21057700   -5.23288000    4.94267400 H
 C                0   -8.88395600   -4.88380500    3.62414900 H
 C                0   -9.57570200   -6.56498800    5.21908200 H
 C                0   -8.96265200   -5.83072300    2.60546200 H
 H                0   -8.59930700   -3.86225800    3.39563700 H
 C                0   -9.65258600   -7.50718000    4.18722500 H
 H                0   -9.90166300   -6.83393700    6.22228200 H
 C                0   -9.35540100   -7.13953100    2.88023200 H
 H                0   -8.73346100   -5.53752200    1.58583700 H
 H                0   -9.99047900   -8.51111200    4.41280300 H
 H                0   -9.44928000   -7.85925800    2.07565000 H
 H                0   -4.58763300   -3.88802200    6.81882700 H
 F                0  -12.12199400  -17.92762800   -2.52435400 L
 F                0  -14.35178400   -8.25619400    2.43113600 L
 F                0  -10.98239300  -14.14322300    4.65190800 L
 F                0  -10.16115900  -17.59311500   -3.56802100 L
 F                0  -12.51110400   -8.69172900    3.64975200 L
 F                0  -14.21867900  -10.14750400    3.63679300 L
 F                0  -17.75333800  -12.08835900   -0.11514100 L
 F                0  -18.52625200  -13.21555300   -1.89801200 L
 F                0  -17.90864200  -11.05987000   -2.10676800 L
 F                0  -11.62060800  -16.25690000    5.06367000 L
 C                0  -13.06049700  -11.29281100    1.40633400 L
 H                0  -13.70145200  -11.86538900    2.06113700 L
 C                0  -13.29174300  -14.30371800    1.18466700 L
 C                0  -11.74614400  -11.10633800   -0.61927100 L
 H                0  -11.35557100  -11.55059400   -1.52631200 L
 C                0  -11.68488400  -15.52818600   -1.22879500 L
 H                0  -12.69236900  -15.88660800   -1.40033100 L
 C                0  -13.93345800  -13.31543500   -1.24954900 L
 C                0  -12.51757800  -14.27339500    2.36118500 L
 H                0  -11.63294300  -13.64942000    2.39718400 L
 C                0  -15.22316900  -12.87817200   -0.88953500 L
 H                0  -15.44552000  -12.68633700    0.15272700 L
 C                0   -9.07705700  -14.65525500   -0.68270300 L
 C                0   -9.29337400  -15.86083000   -1.36388700 L
 C                0  -14.62435900  -13.29440500   -3.59865100 L
 C                0  -16.22320200  -12.69521900   -1.85822600 L
 C                0  -12.88024700  -15.03051100    3.48638700 L
 C                0  -15.91618400  -12.91635100   -3.20750700 L
 H                0  -16.68344900  -12.77583800   -3.96042800 L
 C                0  -14.77154900  -15.93997600    2.24380000 L
 C                0  -10.78267300  -17.63402800   -2.33313900 L
 C                0  -14.01468900  -15.85089600    3.42077800 L
 H                0  -14.30076800  -16.43758400    4.28637100 L
 C                0  -11.53911300   -9.73927900   -0.36808800 L
 C                0  -12.09681700   -9.16201700    0.78107200 L
 H                0  -11.94946800   -8.10558800    0.97487500 L
 F                0  -12.87581000  -14.53613900    5.79545800 L
 C                0  -10.18102600  -13.86967000   -0.30616500 L
 H                0  -10.01374700  -12.95949600    0.24852100 L
 C                0  -12.86712800   -9.92624100    1.66785100 L
 C                0  -11.49479200  -14.27663500   -0.61002100 L
 C                0  -14.39397600  -15.17842900    1.12456300 L
 H                0  -14.94533700  -15.29020100    0.20233200 L
 C                0  -10.59210900  -16.31177800   -1.63186500 L
 C                0  -13.63421400  -13.47271800   -2.61757900 L
 H                0  -12.62592800  -13.70671100   -2.92690700 L
 C                0  -13.49755900   -9.25438200    2.86302900 L
 C                0  -17.61779300  -12.25913800   -1.48226500 L
 C                0  -14.32757000  -13.48497100   -5.06598700 L
 B                0  -12.79486800  -13.45012500   -0.10115400 L
 C                0  -12.07491800  -14.98599900    4.76162500 L
 C                0  -15.96457700  -16.86331300    2.20608400 L
 F                0  -15.15869500  -14.46388200   -5.57970800 L
 C                0  -10.76567600   -8.86848200   -1.32639100 L
 F                0   -9.75233600   -8.21851000   -0.64759600 L
 F                0  -11.61519600   -7.92451400   -1.87345300 L
 F                0  -10.20311200   -9.60719400   -2.35307000 L
 F                0  -16.86703200  -16.48848100    3.18486500 L
 F                0  -16.60623600  -16.82752700    0.97987800 L
 F                0  -15.54996200  -18.16026500    2.44863900 L
 H                0   -8.44512500  -16.46533300   -1.66460000 L
 C                0   -7.66293100  -14.24406400   -0.35624900 L
 F                0   -6.96318700  -14.03161100   -1.52985200 L
 F                0   -7.04320300  -15.25023000    0.36273100 L
 F                0  -10.21443400  -18.64230400   -1.57595300 L
 F                0  -13.01426300  -13.86613600   -5.28168700 L
 F                0  -14.55843000  -12.29923900   -5.73946500 L
 F                0   -7.62682600  -13.08607800    0.39692800 L
 C                0  -12.47124600  -11.90808200    0.28303700 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 



 
