%mem=10GB %nprocshared=7 #p b3lyp/gen scf=(conver=6) scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) scf(MaxCycle=256) Title 0 1 Br -7.175997 2.507523 1.815164 C -6.069224 1.021434 0.076270 C -5.740167 0.056856 1.219030 C -5.185709 2.141583 -0.456399 C -7.344217 0.716033 -0.678034 O -6.465326 -0.911567 1.438892 N -4.615513 0.361418 1.941268 H -4.746233 1.865384 -1.418593 H -5.803856 3.022914 -0.638334 H -4.383110 2.429642 0.224578 H -8.071744 0.241723 -0.020806 H -7.758024 1.639961 -1.088139 H -7.140873 0.044588 -1.514946 H -4.128091 1.202491 1.669624 C -4.059966 -0.310263 3.039170 C -2.847378 0.195801 3.543673 C -4.629115 -1.453330 3.625081 C -2.211308 -0.431935 4.609702 H -2.406245 1.081484 3.091168 C -3.976026 -2.071173 4.692024 H -5.562317 -1.839572 3.243554 C -2.770223 -1.574326 5.190142 H -1.275133 -0.027833 4.985059 H -4.424811 -2.954774 5.138193 H -2.274260 -2.065796 6.022249 C -4.098482 -4.231486 1.242301 C -2.779670 -4.208027 1.650287 C -1.983279 -3.076833 1.366532 C -2.592474 -2.007397 0.663918 C -4.617061 -3.124495 0.548047 C -0.607861 -2.970181 1.763220 C -1.821491 -0.821538 0.365145 C -0.462308 -0.753713 0.768623 C 0.123750 -1.857698 1.473679 C 0.248443 0.425886 0.453591 H 1.290580 0.517448 0.747836 C -0.389738 1.445082 -0.227039 C -1.742159 1.280520 -0.582894 H -0.161242 -3.801154 2.302019 H -4.739632 -5.081601 1.449195 H -2.345957 -5.044644 2.191153 H -5.651320 -3.093918 0.225645 H 1.165053 -1.785415 1.775350 H 0.129492 2.361324 -0.488412 H -2.274835 2.060054 -1.120793 N -2.440085 0.190571 -0.289880 N -3.888459 -2.049420 0.263675 Cu -4.561207 -0.495756 -0.952134 C -5.080146 -0.284916 -2.752010 C -5.364520 -0.144815 -3.941080 C -5.717880 0.014153 -5.316345 C -7.071330 0.020795 -5.716745 C -4.726385 0.170759 -6.308483 C -7.416143 0.179926 -7.057301 H -7.843975 -0.100526 -4.962846 C -5.078652 0.328791 -7.647421 H -3.680829 0.164817 -6.013534 C -6.423388 0.334905 -8.029449 H -8.464694 0.182297 -7.344717 H -4.299911 0.446719 -8.396995 H -6.695190 0.457875 -9.074557 H 0 S 3 1.00 34.0613410 0.60251978D-02 5.1235746 0.45021094D-01 1.1646626 0.20189726 S 1 1.00 0.32723041 1.0000000 S 1 1.00 0.10307241 1.0000000 P 1 1.00 1.40700000 1.0000000 P 1 1.00 0.38800000 1.0000000 P 1 1.00 0.95774129632D-01 1.0000000 D 1 1.00 1.05700000 1.0000000 **** C 0 S 6 1.00 13575.3496820 0.22245814352D-03 2035.2333680 0.17232738252D-02 463.22562359 0.89255715314D-02 131.20019598 0.35727984502D-01 42.853015891 0.11076259931 15.584185766 0.24295627626 S 2 1.00 6.2067138508 0.41440263448 2.5764896527 0.23744968655 S 1 1.00 0.57696339419 1.0000000 S 1 1.00 0.22972831358 1.0000000 S 1 1.00 0.95164440028D-01 1.0000000 S 1 1.00 0.48475401370D-01 1.0000000 P 4 1.00 34.697232244 0.53333657805D-02 7.9582622826 0.35864109092D-01 2.3780826883 0.14215873329 0.81433208183 0.34270471845 P 1 1.00 0.28887547253 .46445822433 P 1 1.00 0.10056823671 .24955789874 D 1 1.00 1.09700000 1.0000000 D 1 1.00 0.31800000 1.0000000 D 1 1.00 0.90985336424D-01 1.0000000 F 1 1.00 0.76100000 1.0000000 **** N 0 S 6 1.00 19730.8006470 0.21887984991D-03 2957.8958745 0.16960708803D-02 673.22133595 0.87954603538D-02 190.68249494 0.35359382605D-01 62.295441898 0.11095789217 22.654161182 0.24982972552 S 2 1.00 8.9791477428 0.40623896148 3.6863002370 0.24338217176 S 1 1.00 0.84660076805 1.0000000 S 1 1.00 0.33647133771 1.0000000 S 1 1.00 0.13647653675 1.0000000 S 1 1.00 0.68441605847D-01 1.0000000 P 4 1.00 49.200380510 0.55552416751D-02 11.346790537 0.38052379723D-01 3.4273972411 0.14953671029 1.1785525134 0.34949305230 P 1 1.00 0.41642204972 .45843153697 P 1 1.00 0.14260826011 .24428771672 D 1 1.00 1.65400000 1.0000000 D 1 1.00 0.46900000 1.0000000 D 1 1.00 0.12829642058 1.0000000 F 1 1.00 1.09300000 1.0000000 **** O 0 S 6 1.00 27032.3826310 0.21726302465D-03 4052.3871392 0.16838662199D-02 922.32722710 0.87395616265D-02 261.24070989 0.35239968808D-01 85.354641351 0.11153519115 31.035035245 0.25588953961 S 2 1.00 12.260860728 0.39768730901 4.9987076005 0.24627849430 S 1 1.00 1.1703108158 1.0000000 S 1 1.00 0.46474740994 1.0000000 S 1 1.00 0.18504536357 1.0000000 S 1 1.00 0.70288026270D-01 1.0000000 P 4 1.00 63.274954801 0.60685103418D-02 14.627049379 0.41912575824D-01 4.4501223456 0.16153841088 1.5275799647 0.35706951311 P 1 1.00 0.52935117943 .44794207502 P 1 1.00 0.17478421270 .24446069663 P 1 1.00 0.51112745706D-01 1.0000000 D 1 1.00 2.31400000 1.0000000 D 1 1.00 0.64500000 1.0000000 D 1 1.00 0.14696477366 1.0000000 F 1 1.00 1.42800000 1.0000000 **** Cu 0 S 8 1.00 377518.7992300 0.22811766128D-03 56589.9843110 0.17688035931D-02 12878.7117060 0.91993460227D-02 3645.3752143 0.37411016434D-01 1187.0072945 0.12189873737 426.46421902 0.28983900714 165.70660164 0.41531872174 65.598942707 0.21905799287 S 4 1.00 414.41265811 -0.24682525053D-01 128.32056039 -0.11716827406 20.622089750 0.55301315941 8.7821226045 0.52242718609 S 2 1.00 13.741372006 -0.22736061821 2.2431246833 0.71761210873 S 1 1.00 0.89370549079 1.0000000 S 1 1.00 0.10836699534 1.0000000 S 1 1.00 0.38806178058D-01 1.0000000 P 6 1.00 2034.7596692 0.23524822298D-02 481.90468106 0.19134070751D-01 154.67482963 0.90171105278D-01 57.740576969 0.26063284735 23.099052811 0.42093485770 9.3882478591 0.24344615121 P 3 1.00 37.596171210 -0.28991094530D-01 5.1240690810 0.54919083831 2.0119996085 0.93793330488 P 1 1.00 0.73860686002 1.0000000 P 1 1.00 0.2711000 1.0000000 P 1 1.00 0.0995400 1.0000000 P 1 1.00 0.34015997020D-01 1.0000000 D 4 1.00 74.129460637 0.14363216676D-01 21.359842587 0.86628177096D-01 7.4995240537 0.25631430541 2.7601394169 0.40374062368 D 1 1.00 0.95362061236 .39427042447 D 1 1.00 0.28420862520 .23091146816 D 1 1.00 0.0850000 1.0000000 F 1 1.00 4.9360000 1.0000000 F 1 1.00 1.2090000 1.0000000 G 1 1.00 3.2450000 1.0000000 **** Br 0 S 8 1.00 565073.2525600 0.23660314690D-03 84701.7231790 0.18348332508D-02 19276.2719000 0.95465849860D-02 5456.4284576 0.38877142153D-01 1776.9503500 0.12718314231 639.19398276 0.30437662191 248.78823961 0.44490940497 98.678305494 0.24381643058 S 4 1.00 606.07824568 -0.26527158709D-01 188.45598484 -0.12484584809 31.497144506 0.56468683559 13.736008320 0.55555268564 S 2 1.00 21.203212766 -0.24940920493 3.7616420178 0.71213119743 S 1 1.00 1.7735933962 1.0000000 S 1 1.00 0.45197413664 1.0000000 S 1 1.00 0.16613377099 1.0000000 S 1 1.00 0.52769579657D-01 1.0000000 P 6 1.00 3019.6955723 0.24971049798D-02 715.35481126 0.20419267596D-01 229.98328751 0.96897148309D-01 86.167844615 0.28053901252 34.667870802 0.44606390473 14.113870307 0.24410073923 P 4 1.00 57.085653082 -0.21855950710D-01 8.8193845840 0.32707075320 3.9340302872 0.57855229520 1.7998830384 0.33570987698 P 1 1.00 0.66899410512 1.0000000 P 1 1.00 0.27136238231 1.0000000 P 1 1.00 0.10083790243 1.0000000 P 1 1.00 0.29005224647D-01 1.0000000 D 5 1.00 168.85370257 0.89663981988D-02 49.977949919 0.62062059316D-01 18.274913338 0.21474732384 7.2455694631 0.40335336746 2.8562315025 0.42208813080 D 1 1.00 1.0459621144 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