%nprocshared=36
%mem=40GB
#p wb97xd/genecp nosymm scf=xqc scrf=(pcm,solvent=dichloromethane)

CH prod cat1 H noBAr4F QM Nup left

1 1
 O-O_R            0  -10.77385900   -2.50111500   -5.87879300 H
 C-C_R            0   -9.64219500   -2.87301500   -5.70650000 H
 O-O_R            0   -8.67379600   -2.15994400   -5.12350700 H
 C-C_3            0   -9.04489800   -0.84614100   -4.64004500 H
 H-H_             0   -8.10318300   -0.29611500   -4.61578600 H
 H-H_             0   -9.71673300   -0.38739700   -5.36780400 H
 C-C_3            0   -9.16063900   -4.26795000   -6.12050000 H
 C-C_R            0   -7.79750500   -4.26426100   -6.77098300 H
 C-C_R            0   -7.48511800   -4.18607800   -8.15371400 H
 C-C_R            0   -6.55910300   -4.16661500   -6.09799500 H
 C-C_R            0   -6.13315200   -4.02123000   -8.27170100 H
 C-C_R            0   -8.29715600   -4.25374100   -9.33650500 L H-H_ 9   0.0000
 H-H_             0   -6.37892100   -3.89179000   -5.06691200 H
 C-C_R            0   -5.50643900   -3.89875600   -9.55381600 L H-H_ 11   0.0000
 C-C_R            0   -7.69292700   -4.14819200  -10.54088100 L
 H-H_             0   -9.36835400   -4.38939300   -9.26694300 L
 C-C_R            0   -6.29099900   -3.96790500  -10.64987500 L
 H-H_             0   -4.43831100   -3.75250500   -9.64071600 L
 H-H_             0   -8.29093000   -4.19983800  -11.44163200 L
 H-H_             0   -5.84232200   -3.88260500  -11.63119000 L
 N-N_R            0   -5.56034600   -4.00378200   -7.04570600 H
 C-C_3            0   -9.68611400   -0.93311400   -3.26885800 H
 H-H_             0   -9.91654200    0.07382900   -2.90818900 H
 H-H_             0   -9.01011900   -1.40400700   -2.54769600 H
 H-H_             0  -10.61989200   -1.49981600   -3.31302800 H
 H-H_             0   -9.89865300   -4.60244300   -6.85280100 H
 N-N_R            0   -5.81567300   -9.47991400   -4.33297700 L H-H_ 91   0.0000
 N-N_R            0   -4.20562600   -8.16656000   -5.77428300 L H-H_ 91   0.0000
 C-C_R            0   -4.77491500  -10.25865400   -4.92389400 L
 C-C_R            0   -3.93616200   -9.56859900   -5.69364900 L
 H-H_             0   -4.71203700  -11.33254500   -4.80443300 L
 H-H_             0   -3.13810700  -10.03877200   -6.25363000 L
 C-C_R            0   -6.98573500  -10.03583400   -3.71035500 L
 C-C_R            0   -8.00882700  -10.63985700   -4.49674000 L
 C-C_R            0   -7.11702700   -9.99732600   -2.29576300 L
 C-C_R            0   -9.17876200  -11.09437500   -3.85962100 L
 C-C_3            0   -7.87125900  -10.83843500   -6.00261500 L
 C-C_R            0   -8.30723700  -10.45982300   -1.70535500 L
 C-C_3            0   -5.98569300   -9.51382900   -1.39673800 L
 H-H_             0   -9.98488200  -11.53517300   -4.43108600 L
 C-C_R            0   -9.32989600  -10.98915800   -2.48244600 L
 H-H_             0   -6.88022300  -10.50942600   -6.34932000 L
 C-C_3            0   -8.89628800  -10.00345100   -6.77553300 L
 C-C_3            0   -7.96852100  -12.32195200   -6.38254300 L
 H-H_             0   -8.44538000  -10.41967900   -0.63297400 L
 H-H_             0   -5.09194100   -9.26152900   -1.99904600 L
 C-C_3            0   -6.39232800   -8.24927400   -0.63144800 L
 C-C_3            0   -5.53016800  -10.61639500   -0.43142000 L
 H-H_             0  -10.23878100  -11.34060100   -2.01114100 L
 H-H_             0   -8.78678500  -10.17928800   -7.86670900 L
 H-H_             0   -8.71704400   -8.92591100   -6.58453200 L
 H-H_             0   -9.93518200  -10.26030500   -6.48041500 L
 H-H_             0   -8.98913300  -12.72048200   -6.20377800 L
 H-H_             0   -7.72648000  -12.45434600   -7.45894100 L
 H-H_             0   -7.23949400  -12.91487400   -5.78958100 L
 H-H_             0   -7.23066300   -8.45358900    0.06737400 L
 H-H_             0   -5.53045000   -7.86613200   -0.04507600 L
 H-H_             0   -6.70719500   -7.45911000   -1.34375800 L
 H-H_             0   -6.32324400  -10.86555700    0.30449500 L
 H-H_             0   -5.26492800  -11.53352000   -0.99991600 L
 H-H_             0   -4.62937400  -10.28287300    0.12699900 L
 C-C_R            0   -3.76957700   -7.36720500   -6.88408600 L
 C-C_R            0   -2.61821100   -6.55073400   -6.74788400 L
 C-C_R            0   -4.39615200   -7.48270500   -8.15686300 L
 C-C_R            0   -2.12773600   -5.88339200   -7.88425200 L
 C-C_3            0   -1.86643800   -6.43711400   -5.42735700 L
 C-C_R            0   -3.85012300   -6.78164300   -9.25128000 L
 C-C_3            0   -5.60023400   -8.38793800   -8.38550200 L
 H-H_             0   -1.23795700   -5.27085100   -7.82624800 L
 C-C_R            0   -2.76150500   -6.01609500   -9.11716100 L
 H-H_             0   -2.44165600   -6.92080400   -4.61256300 L
 C-C_3            0   -1.66580000   -4.97256300   -5.00950200 L
 C-C_3            0   -0.52258500   -7.16877700   -5.50926200 L
 H-H_             0   -4.30017900   -6.86258800  -10.23227200 L
 H-H_             0   -5.91733400   -8.84377100   -7.43516700 L
 C-C_3            0   -6.81500800   -7.60641500   -8.89622800 L
 C-C_3            0   -5.25088100   -9.54401800   -9.32923400 L
 H-H_             0   -2.36240300   -5.49654800   -9.97926700 L
 H-H_             0   -1.28604900   -4.92596100   -3.96673300 L
 H-H_             0   -2.62666700   -4.41949400   -5.05601100 L
 H-H_             0   -0.93152700   -4.46050100   -5.66594100 L
 H-H_             0    0.14021800   -6.70274300   -6.26925800 L
 H-H_             0   -0.01057500   -7.13729400   -4.52379000 L
 H-H_             0   -0.68697000   -8.23361800   -5.78112800 L
 H-H_             0   -6.59436100   -7.07565300   -9.84521700 L
 H-H_             0   -7.66817800   -8.29392000   -9.07373800 L
 H-H_             0   -7.12921800   -6.87331200   -8.12844600 L
 H-H_             0   -5.02753100   -9.17335500  -10.35190700 L
 H-H_             0   -4.36665000  -10.09514700   -8.94333000 L
 H-H_             0   -6.10189100  -10.25608400   -9.38889400 L
 P-P_3+3          0   -5.61011100   -7.77061800   -4.76606000 H
 O-O_3            0   -4.75210800   -7.23215200   -3.37417400 L H-H_ 91   0.0000
 C-C_3            0   -4.96189400   -5.84882500   -3.26407800 L
 H-H_             0   -4.61379600   -5.32349900   -4.17961700 L
 H-H_             0   -6.03794900   -5.62861100   -3.09173600 L
 C-C_3            0   -4.16982900   -5.31436700   -2.08219100 L
 H-H_             0   -4.30459600   -4.21472600   -2.00760500 L
 H-H_             0   -3.09035100   -5.53754500   -2.21520600 L
 H-H_             0   -4.52459700   -5.78463800   -1.14149800 L
 Cu-              0   -7.19205500   -6.33751300   -5.61884700 H
 C-C_R            0   -9.19962900   -5.25035600   -4.95233700 H
 C-C_R            0   -8.81315800   -4.89953900   -3.64894600 H
 C-C_R            0   -9.63231200   -6.56760700   -5.19649600 H
 C-C_R            0   -8.89372200   -5.83046600   -2.61635100 H
 H-H_             0   -8.48343700   -3.88645800   -3.44342200 H
 C-C_R            0   -9.71809500   -7.49272700   -4.14983500 H
 H-H_             0   -9.99637400   -6.83583500   -6.18614500 H
 C-C_R            0   -9.35406400   -7.12390000   -2.85997700 H
 H-H_             0   -8.61519700   -5.53518700   -1.60968400 H
 H-H_             0  -10.11325800   -8.48229000   -4.34810200 H
 H-H_             0   -9.44823700   -7.82943700   -2.04205100 H
 H-H_             0   -4.58288500   -3.86854700   -6.83967900 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 



 
