%nprocshared=24
%mem=124GB
#p opt freq b3lyp/genecp scrf=(smd,solvent=dichloromethane) nosymm
pop=full empiricaldispersion=gd3 gfinput gfprint scf=(maxcyc=400,xqc)

P-Cu-PhINTs-+

1 1
 C                 -1.51031892    0.08442777    0.00000000
 C                 -1.03529792   -0.14166923   -1.41660000
 C                 -0.47732692   -0.24335023    1.06345200
 C                 -1.86794892    1.56349677    0.07886800
 C                 -2.17875592    2.43602177   -0.94994800
 H                 -2.23080692    2.32571177   -2.02166300
 C                 -1.82110092   -0.48291223   -2.49795000
 H                 -2.83371992   -0.84342023   -2.57477200
 C                 -0.69799392   -0.66781223    2.35792700
 H                 -1.58857992   -0.95147723    2.89581400
 N                  0.52735608   -0.66646223    2.93269900
 N                 -2.42989192    3.60964677   -0.33246300
 N                 -1.04071692   -0.23216523   -3.57568900
 N                 -1.94965992    2.25037977    1.25198700
 N                 -2.27716092    3.49378677    1.00370800
 N                  0.15268308    0.23915877   -3.20490900
 N                  0.16843508    0.28977177   -1.89134800
 N                  0.86313508   -0.02338923    0.92779600
 N                  1.46741108   -0.27368523    2.06828900
 Cu                 1.92561208    0.48131877   -0.71767500
 O                 -2.64044192   -0.78435023    0.15898300
 C                 -3.75469792   -0.30844123    0.91712400
 H                 -4.29216492    0.49092077    0.39202400
 H                 -4.41586392   -1.17167323    1.02739300
 H                 -3.46700392    0.05456777    1.90989500
 C                 -1.43357692   -0.12557023   -4.99200100
 H                 -0.59545492   -0.49270223   -5.58750000
 H                 -2.29084292   -0.78544123   -5.13567000
 C                 -2.69614692    4.91889777   -0.94711700
 H                 -3.30144192    4.73178077   -1.83717800
 H                 -3.29217192    5.48221977   -0.22689200
 C                  0.86799208   -0.92743523    4.34015600
 H                  0.91317608    0.03696777    4.85461900
 H                  0.02641908   -1.49186123    4.75164100
 C                 -1.76165392    1.32069777   -5.30428500
 C                 -0.75709792    2.19029177   -5.74863700
 C                 -3.04471992    1.82295977   -5.05028000
 C                 -1.03299792    3.54636777   -5.93885400
 H                  0.24126508    1.80592877   -5.94039900
 C                 -3.32076092    3.18012477   -5.23719300
 H                 -3.82727092    1.15120777   -4.70515700
 C                 -2.31418792    4.04416377   -5.68000400
 H                 -0.24898992    4.21300777   -6.28774500
 H                 -4.32013992    3.56034877   -5.04335600
 H                 -2.52768492    5.09952477   -5.82525200
 C                  2.16930108   -1.68119623    4.49434400
 C                  2.40204108   -2.86392323    3.77923500
 C                  3.14468908   -1.21124523    5.37995300
 C                  3.59837208   -3.56119723    3.94495800
 H                  1.65510608   -3.22600723    3.07747400
 C                  4.33944008   -1.91628623    5.55508800
 H                  2.96855408   -0.29449523    5.93725900
 C                  4.56952908   -3.09013223    4.83516900
 H                  3.77578708   -4.46903223    3.37507700
 H                  5.09097508   -1.54044823    6.24415600
 H                  5.50264608   -3.63247823    4.96009700
 C                 -1.41225292    5.64215277   -1.29590600
 C                 -0.73482892    5.34372577   -2.48618000
 C                 -0.86447392    6.57862177   -0.40914000
 C                  0.47499708    5.97497577   -2.78520800
 H                 -1.15378992    4.62097477   -3.18146600
 C                  0.34282708    7.21609977   -0.71293700
 H                 -1.38290992    6.80623977    0.51861900
 C                  1.01420708    6.91448977   -1.90037300
 H                  0.99215808    5.74043877   -3.71161700
 H                  0.75784908    7.94272977   -0.01997000
 H                  1.95470508    7.40544377   -2.13420900
 N                  3.25180508   -0.80081623   -1.81008400
 S                  3.87549608   -2.16017723   -0.87006900
 O                  2.71832208   -2.64014723   -0.10220900
 O                  4.57036608   -3.08542123   -1.78514100
 C                  5.07895608   -1.44588923    0.21519000
 C                  4.69368508   -1.08797523    1.50607000
 C                  6.39497908   -1.29825023   -0.22983600
 C                  5.65692608   -0.56936723    2.36540300
 H                  3.66727808   -1.20795923    1.82869000
 C                  7.33552808   -0.75477123    0.64084200
 H                  6.68071108   -1.61050723   -1.22833600
 C                  6.98068308   -0.37773023    1.94504800
 H                  5.37109608   -0.29800123    3.37558200
 H                  8.36124208   -0.62683423    0.30509500
 C                  7.98288908    0.25290177    2.87813300
 H                  7.79918108    1.33263877    2.95701600
 H                  7.90125408   -0.16210023    3.88948200
 H                  9.01027008    0.11291177    2.52742700
 C                  4.14174008   -0.36093423   -2.95868700
 C                  2.96038708   -1.21374423   -3.21627700
 H                  3.13350408   -2.25594223   -3.46762800
 H                  2.04880608   -0.77609023   -3.60257500
 H                  5.09666208   -0.87951523   -2.98027600
 C                  4.21807808    1.07886177   -3.33806200
 C                  5.47984608    1.65863977   -3.52154700
 C                  3.07525108    1.85735677   -3.57296400
 C                  5.60086908    2.98615477   -3.93397900
 H                  6.37167108    1.06682777   -3.33263700
 C                  3.19529708    3.18758777   -3.97576800
 H                  2.08774108    1.43111277   -3.44787400
 C                  4.45789608    3.75672677   -4.15995500
 H                  6.58800608    3.41996677   -4.06970700
 H                  2.29723308    3.77603377   -4.14765800
 H                  4.55046908    4.79262277   -4.47574300
 C                  1.99633408    5.23010877    4.22571500
 C                  1.98497408    5.07892177    2.83742200
 C                  1.26796808    4.01040177    2.29267500
 C                  0.56760908    3.09676177    3.08323600
 C                  0.59316308    3.26680577    4.46913600
 C                  1.30542908    4.32675177    5.03851100
 H                  2.55479108    6.04950377    4.66862200
 H                  2.53146708    5.76678777    2.20160600
 H                 -0.00167392    2.29258377    2.63448400
 H                  0.04819108    2.57091677    5.10110100
 H                  1.32087008    4.45108777    6.11753900
 I                  1.30108308    3.76236077    0.18387700
 N                  2.64542708    2.24297377   -0.10380600
 S                  4.24091808    2.72850877    0.03399400
 O                  5.00152308    1.53740677   -0.38331100
 O                  4.53454108    4.02286677   -0.61748200
 C                  4.52287108    2.97788177    1.79109600
 C                  3.91468508    2.13360177    2.72394000
 C                  5.39768308    3.98414277    2.20163400
 C                  4.18705008    2.31037777    4.07666800
 H                  3.22873008    1.36030877    2.39878400
 C                  5.66388508    4.14441977    3.56333800
 H                  5.85382508    4.63966577    1.46713600
 C                  5.06495408    3.31313977    4.51957000
 H                  3.70927808    1.65831477    4.80280700
 H                  6.34080508    4.93142677    3.88576600
 C                  5.32368508    3.49747377    5.99418900
 H                  5.64356708    2.55811477    6.46164500
 H                  6.09675808    4.25017977    6.17850200
 H                  4.41026408    3.81826577    6.51218700

-Cu 0
LANL2DZ
****
-N -C -H -O -Cl -S 0
6-31g*
****
-I     0
LANL2DZ
D   1   1.00
      0.2940000              1.0000000
****

-Cu -I 0
LANL2DZ







