Gaussian 09 19-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=toluene,read) nosymm empiricaldispersion=gd3int=(acc2e=11,grid=ultrafine) 331.77339999999987 0 1 AuxInfo=1/0/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24,25,33,29,31,27,28,26;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;/rA:36nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2CuC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;/rC:-4.0037,-5.1776,-.1356;-2.6457,-5.3391,.0609;-1.8051,-4.2023,.0785;-2.4229,-2.9415,-.1116;-4.5191,-3.8775,-.3151;-.3836,-4.2672,.2717;-1.6185,-1.7426,-.1023;-.2182,-1.8408,.0879;.3766,-3.1349,.2756;.523,-.6377,.0866;1.5996,-.6709,.2307;-.1326,.5643,-.097;-1.5281,.5629,-.2744;.0763,-5.2413,.415;-4.6757,-6.0294,-.1544;-2.2143,-6.3266,.2016;-5.5813,-3.7104,-.4716;1.4516,-3.1915,.4228;.4056,1.5062,-.1035;-2.0783,1.4871,-.4171;-2.2537,-.5533,-.2769;-3.7546,-2.7945,-.3035;-4.2867,-.5952,-.4843;-5.9519,.19,-.6721;-7.0638,.7064,-.7994;-8.3487,1.3105,-.9427;-8.8867,1.5804,-2.2205;-9.12,1.6567,.189;-10.1405,2.1728,-2.3569;-8.3049,1.3202,-3.1002;-10.3733,2.2483,.0448;-8.7202,1.4541,1.1786;-10.8917,2.5103,-1.227;-10.5335,2.3726,-3.351;-10.9494,2.5057,.9305;-11.8693,2.9727,-1.3361;/R:/0/N:33,29,31,1,12,27,28,2,10,6,9,25,24,5,13,26,3,8,4,7,23,22,21/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3505055.1.iqtc09.q/Gau-54750.inp" -scrdir="/scratch/3505055.1.iqtc09.q/" mem=8GB nprocshared=16 chk=Cu1_CCPh_solvent.chk #p b3lyp/gen scrf=(smd,solvent=toluene,read) nosymm empiricaldispersio 1/38=1,40=2/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,25=1,30=1,70=32203,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=13,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 12 12 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 0 0 0 0 0 0 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1102 RedAO= T EigKep= 1.13D-06 NBF= 1102 NBsUse= 1092 1.00D-06 EigRej= 8.41D-07 NBFU= 1092 (5D, 7F) 11 14 15 16 17 18 19 20 30 32 34 35 36 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 1.4070000000e+00 1.0000000000e+00 P 1 1.00 3.8800000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 D 1 1.00 1.0570000000e+00 1.0000000000e+00 1 2 3 4 5 6 7 8 9 10 12 13 24 25 26 27 28 29 31 33 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 21 22 S 6 1.00 1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01 2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01 S 2 1.00 8.9791477428e+00 3.6863002370e+00 4.0623896148e-01 2.4338217176e-01 S 1 1.00 8.4660076805e-01 1.0000000000e+00 S 1 1.00 3.3647133771e-01 1.0000000000e+00 S 1 1.00 1.3647653675e-01 1.0000000000e+00 S 1 1.00 6.8441605847e-02 1.0000000000e+00 P 4 1.00 4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00 5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01 P 1 1.00 4.1642204972e-01 4.5843153697e-01 P 1 1.00 1.4260826011e-01 2.4428771672e-01 D 1 1.00 1.6540000000e+00 1.0000000000e+00 D 1 1.00 4.6900000000e-01 1.0000000000e+00 D 1 1.00 1.2829642058e-01 1.0000000000e+00 F 1 1.00 1.0930000000e+00 1.0000000000e+00 23 S 8 1.00 3.7751879923e+05 5.6589984311e+04 1.2878711706e+04 3.6453752143e+03 1.1870072945e+03 4.2646421902e+02 1.6570660164e+02 6.5598942707e+01 2.2811766128e-04 1.7688035931e-03 9.1993460227e-03 3.7411016434e-02 1.2189873737e-01 2.8983900714e-01 4.1531872174e-01 2.1905799287e-01 S 4 1.00 4.1441265811e+02 1.2832056039e+02 2.0622089750e+01 8.7821226045e+00 -2.4682525053e-02 -1.1716827406e-01 5.5301315941e-01 5.2242718609e-01 S 2 1.00 1.3741372006e+01 2.2431246833e+00 -2.2736061821e-01 7.1761210873e-01 S 1 1.00 8.9370549079e-01 1.0000000000e+00 S 1 1.00 1.0836699534e-01 1.0000000000e+00 S 1 1.00 3.8806178058e-02 1.0000000000e+00 P 6 1.00 2.0347596692e+03 4.8190468106e+02 1.5467482963e+02 5.7740576969e+01 2.3099052811e+01 9.3882478591e+00 2.3524822298e-03 1.9134070751e-02 9.0171105278e-02 2.6063284735e-01 4.2093485770e-01 2.4344615121e-01 P 3 1.00 3.7596171210e+01 5.1240690810e+00 2.0119996085e+00 -2.8991094530e-02 5.4919083831e-01 9.3793330488e-01 P 1 1.00 7.3860686002e-01 1.0000000000e+00 P 1 1.00 2.7110000000e-01 1.0000000000e+00 P 1 1.00 9.9540000000e-02 1.0000000000e+00 P 1 1.00 3.4015997020e-02 1.0000000000e+00 D 4 1.00 7.4129460637e+01 2.1359842587e+01 7.4995240537e+00 2.7601394169e+00 1.4363216676e-02 8.6628177096e-02 2.5631430541e-01 4.0374062368e-01 D 1 1.00 9.5362061236e-01 3.9427042447e-01 D 1 1.00 2.8420862520e-01 2.3091146816e-01 D 1 1.00 8.5000000000e-02 1.0000000000e+00 F 1 1.00 4.9360000000e+00 1.0000000000e+00 F 1 1.00 1.2090000000e+00 1.0000000000e+00 G 1 1.00 3.2450000000e+00 1.0000000000e+00 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 36 36 36 1.00e+00 60 F Grimme-D3 -0.0306804857 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.77339999999987 AuxInfo=1/0/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24,25,33,29,31,27,28,26;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;/rA:36nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2CuC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;/rC:-4.0037,-5.1776,-.1356;-2.6457,-5.3391,.0609;-1.805,-4.2023,.0785;-2.4229,-2.9415,-.1116;-4.5191,-3.8775,-.3151;-.3836,-4.2672,.2716;-1.6185,-1.7426,-.1023;-.2182,-1.8408,.0879;.3766,-3.1349,.2756;.523,-.6377,.0866;1.5996,-.6709,.2307;-.1326,.5643,-.097;-1.5281,.5629,-.2744;.0763,-5.2413,.415;-4.6757,-6.0294,-.1544;-2.2143,-6.3266,.2016;-5.5813,-3.7104,-.4716;1.4516,-3.1915,.4228;.4055,1.5062,-.1035;-2.0784,1.4871,-.4171;-2.2537,-.5533,-.2769;-3.7546,-2.7945,-.3035;-4.2867,-.5952,-.4843;-5.9519,.19,-.6721;-7.0638,.7064,-.7994;-8.3487,1.3105,-.9427;-8.8867,1.5804,-2.2206;-9.12,1.6567,.189;-10.1405,2.1728,-2.3569;-8.3049,1.3202,-3.1002;-10.3733,2.2483,.0448;-8.7201,1.4541,1.1786;-10.8917,2.5103,-1.227;-10.5335,2.3726,-3.351;-10.9494,2.5057,.9305;-11.8693,2.9727,-1.3361;/R:/0/N:33,29,31,1,12,27,28,2,10,6,9,25,24,5,13,26,3,8,4,7,23,22,21/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2 0.000000 1.381551 0.000000 2.414721 1.413952 0.000000 2.738526 2.414092 1.416888 0.000000 1.410078 2.405685 2.761613 2.304650 0.000000 3.754905 2.512054 1.435955 2.462326 4.195033 0.000000 4.182009 3.743844 2.473382 1.443766 3.607799 2.835179 0.000000 5.051129 4.258127 2.845176 2.472251 4.775766 2.438989 1.416538 0.000000 4.850639 3.746899 2.436803 2.832775 4.986815 1.363895 2.462019 1.436547 0.000000 6.414862 5.669590 4.257495 3.744993 6.006643 3.745582 2.417114 1.413063 2.508549 0.000000 7.200124 6.312225 4.907778 4.631825 6.929569 4.107148 3.408215 2.166493 2.751184 1.086760 0.000000 6.925041 6.418007 5.054573 4.187651 6.246447 4.852055 2.744061 2.413704 3.752583 1.381430 2.152596 0.000000 6.253106 6.016239 4.786305 3.620513 5.353938 4.993785 2.313716 2.761278 4.195673 2.403870 3.399972 1.406697 0.000000 4.117399 2.746662 2.175309 3.436871 4.848751 1.086663 3.921768 3.428848 2.132281 4.636816 4.821116 5.831845 6.061148 0.000000 1.085122 2.154893 3.410696 3.822544 2.163612 4.659232 5.265489 6.121439 5.838562 7.493612 8.260844 8.007476 7.306177 4.850384 0.000000 2.153063 1.086802 2.166868 3.405982 3.402569 2.756370 4.632542 4.911231 4.111675 6.314254 6.821641 7.204704 6.939974 2.543687 2.504659 0.000000 2.180511 3.399103 3.847684 3.270504 1.086591 5.279989 4.439843 5.707102 6.032099 6.856751 7.829281 6.935529 5.893091 5.927707 2.509709 4.316775 0.000000 5.832357 4.640173 3.427268 3.919187 6.055114 2.132620 3.435200 2.173707 1.086516 2.738119 2.532290 4.109275 4.843580 2.468424 6.777191 4.828764 7.108520 0.000000 8.007196 7.496333 6.124292 5.270874 7.299340 5.839138 3.827731 3.409967 4.656576 2.155508 2.505404 1.084791 2.158203 6.775342 9.088798 8.264971 7.949233 4.841445 0.000000 6.942927 6.866373 5.717494 4.452463 5.894564 6.038072 3.277439 3.845747 5.279100 3.396376 4.313225 2.177132 1.085025 7.113747 7.956920 7.839352 6.267954 5.920756 2.503685 0.000000 4.946341 4.813663 3.693624 2.399863 4.022836 4.194172 1.359572 2.435953 3.726681 2.801660 3.888417 2.404288 1.331368 5.280562 5.989008 5.793238 4.591044 4.602080 3.367985 2.052724 0.000000 2.401956 2.799497 2.434837 1.353408 1.325671 3.723276 2.389495 3.683537 4.185416 4.806377 5.784685 4.943974 4.028692 4.601957 3.366770 3.886298 2.050379 5.271559 5.986855 4.599420 2.697435 0.000000 4.604377 5.049235 4.414403 3.019590 3.294818 5.411971 2.929512 4.293218 5.364151 4.843666 5.930119 4.330276 2.999252 6.436653 5.458083 6.133089 3.373488 6.363366 5.155418 3.036015 2.044001 2.270003 0.000000 5.735400 6.483752 6.087060 4.751231 4.327190 7.194648 4.778913 6.129975 7.211288 6.571497 7.653857 5.859596 4.457281 8.186521 6.370072 7.563029 3.923082 8.212512 6.517095 4.092884 3.792777 3.724447 1.850547 0.000000 6.665385 7.537125 7.247164 5.942944 5.265193 8.396980 6.011271 7.357837 8.442220 7.755716 8.832516 6.968157 5.562435 9.371805 7.175716 8.601385 4.670510 9.444597 7.544214 5.060671 4.999704 4.842915 3.083131 1.232598 0.000000 7.850281 8.817530 8.617074 7.340681 6.478809 9.799406 7.437997 8.780530 9.867972 9.141221 10.211379 8.293156 6.893961 10.758696 8.245437 9.862376 5.752393 10.871034 8.796564 6.294827 6.408289 6.194045 4.510157 2.659616 1.427028 0.000000 8.594304 9.593457 9.427381 8.165545 7.245343 10.616407 8.267795 9.600839 10.689876 9.939079 11.001831 9.065121 7.679354 11.567902 8.939296 10.625860 6.478964 11.689290 9.530658 7.043789 7.233747 7.011000 5.376573 3.597780 2.471118 1.412484 0.000000 8.543403 9.532754 9.372745 8.129215 7.214489 10.555706 8.240884 9.564699 10.637259 9.912660 10.969444 9.058005 7.684256 11.497969 8.885143 10.555644 6.462509 11.632627 9.531180 7.069674 7.228177 6.988794 5.374414 3.595749 2.471359 1.412601 2.422002 0.000000 9.829744 10.883299 10.772797 9.526736 8.507341 11.982467 9.645626 10.978941 12.071062 11.295090 12.353636 10.385181 9.005674 12.924171 10.099103 11.900038 7.678066 13.072087 10.804658 8.320509 8.599950 8.346920 6.740534 4.930955 3.747255 2.440054 1.393372 2.790943 0.000000 8.337292 9.293230 9.102173 7.854365 7.007431 10.263240 7.942007 9.249278 10.325258 9.587479 10.637578 8.739359 7.381294 11.209483 8.710054 10.318441 6.295538 11.311742 9.213350 6.782056 6.935210 6.742226 5.163025 3.565008 2.685247 2.157948 1.086316 3.405358 2.156169 0.000000 9.785113 10.829762 10.725024 9.495610 8.480890 11.928798 9.622645 10.947493 12.024627 11.272053 12.325042 10.379180 9.010008 12.861693 10.050986 11.837327 7.663894 13.021620 10.805372 8.342590 8.595344 8.328172 6.738791 4.929428 3.747332 2.439973 2.790642 1.393412 2.414110 3.876953 0.000000 8.243318 9.181278 9.001352 7.787241 6.950223 10.151536 7.892613 9.183069 10.228644 9.539568 10.578832 8.727230 7.391299 11.080968 8.610330 10.189234 6.264787 11.207943 9.215462 6.830864 6.925539 6.701073 5.159455 3.561800 2.686050 2.158362 3.405548 1.086357 3.877295 4.300980 2.156164 0.000000 10.379812 11.457228 11.372382 10.133447 9.068911 12.593660 10.263755 11.601035 12.692533 11.913452 12.972201 10.991900 9.611314 13.530678 10.616790 12.467134 8.213890 13.696351 11.397290 8.909435 9.214295 8.940515 7.336296 5.485751 4.253172 2.826144 2.423197 2.423365 1.398188 3.408401 1.398139 3.408501 0.000000 10.487291 11.546778 11.453235 10.223253 9.189818 12.658207 10.342435 11.661174 12.748103 11.963457 13.011670 11.047021 9.686993 13.591197 10.729680 12.550149 8.355705 13.742028 11.443730 8.993388 9.304051 9.052091 7.486488 5.738559 4.617934 3.420674 2.148799 3.878416 1.087483 2.477351 3.401836 4.964764 2.158420 0.000000 10.412138 11.456333 11.372863 10.171434 9.145729 12.567456 10.304363 11.608580 12.669740 11.925075 12.963685 11.037509 9.694675 13.485000 10.648198 12.443565 8.331959 13.656507 11.445609 9.030407 9.296754 9.021083 7.483824 5.736336 4.618142 3.420630 3.878098 2.148794 3.401747 4.964404 1.087465 2.477245 2.158232 4.303692 0.000000 11.390211 12.494469 12.440701 11.212103 10.099123 13.671927 11.350567 12.686402 13.779036 12.985666 14.040739 12.045150 10.671236 14.602458 11.583708 13.492980 9.216813 14.783026 12.423436 9.945565 10.296312 10.008790 8.423214 6.572668 5.340091 3.913064 3.408292 3.408323 2.161144 4.306744 2.160953 4.306612 1.086920 2.490834 2.490352 0.000000 0.5263075 0.0975537 0.0847692 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1170 1170 1170 1170 1170 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2506.38694145385 -2510.62615396388 -4.239212510033 -2504.56707667172 6.059077292161 -2512.23933123746 -7.672254565740 -2515.12941486762 -2.890083630164 -2519.93992207534 -4.810507207721 -2520.04070307700 -0.100781001659 -2516.04252906033 3.998174016674 -2520.26544492179 -4.222915861465 -2520.42531852666 -0.159873604862 -2520.42957903125 -0.004260504591 -2520.43231171054 -0.002732679289 -2520.43253519314 -0.000223482602 -2520.43258438186 -0.000049188723 -2520.43258949178 -0.000005109923 -2520.43259078536 -0.000001293581 -2520.43259088081 -0.000000095451 -2520.43259091631 -0.000000035491 -2520.43259091575 0.000000000559 -2520.43259091256 0.000000003187 -2520.43259102828 -0.000000115720 -2520.43259103341 -0.000000005134 -2520.43259103447 -0.000000001057 -2520.43259103448 -0.000000000005 -2520.43259103648 -0.000000002005 -2520.43259103538 0.000000001101 -2520.43259104030 -0.000000004922 -2520.43259104498 -0.000000004683 -2520.43259104484 0.000000000145 -2520.43259104338 0.000000001460 -2520.43259104414 -0.000000000761 -2520.43259104395 0.000000000194 -2520.43259109892 -0.000000054973 -2520.43259111776 -0.000000018840 -2520.43259111555 0.000000002209 -2520.43259111436 0.000000001192 -2520.43259111526 -0.000000000901 -2520.43259111797 -0.000000002711 -2520.43259111909 -0.000000001123 -2520.43259112048 -0.000000001388 -2520.43259102427 0.000000096215 -2520.43259102040 0.000000003872 -2520.43259102289 -0.000000002494 -2520.43259102758 -0.000000004685 -2520.43259102408 0.000000003492 -2520.43259102350 0.000000000585 -2520.43259102253 0.000000000963 -2520.43259102149 0.000000001042 -2520.43259101872 0.000000002772 -2520.43259101549 0.000000003228 -2520.43259101452 0.000000000975 -2520.43259102037 -0.000000005856 -2520.43259101494 0.000000005430 -2520.43259101322 0.000000001721 -2520.43259101715 -0.000000003930 -2520.43259101299 0.000000004163 -2520.43259101257 0.000000000422 -2520.43259102126 -0.000000008689 -2520.43259101866 0.000000002594 -2520.43259101731 0.000000001357 -2520.43259102444 -0.000000007133 -2520.43259102939 -0.000000004950 -2520.43259102701 0.000000002378 -2520.43259102731 -0.000000000295 -2520.43259102670 0.000000000607 -2520.43259102670 -0.000000000004 -2520.43259102840 -0.000000001700 -2520.43259102813 0.000000000271 -2520.43259102820 -0.000000000071 -2520.43259102818 0.000000000020 -2520.43259102734 0.000000000846 -2520.43259102459 0.000000002749 -2520.43259102426 0.000000000329 -2520.43259102399 0.000000000272 -2520.43259102369 0.000000000297 -2520.43259102330 0.000000000394 -2520.43259102314 0.000000000155 -2520.43259102352 -0.000000000375 -2520.43259102436 -0.000000000842 -2520.43259102353 0.000000000829 -2520.43259102426 -0.000000000728 -2520.43259102445 -0.000000000195 -2520.43259102584 -0.000000001384 -2520.43259102598 -0.000000000144 -2520.43259102636 -0.000000000380 -2520.43259102574 0.000000000618 -2520.43259102568 0.000000000066 -2520.43259102602 -0.000000000340 -2520.43259102776 -0.000000001744 -2520.43259102646 0.000000001304 -2520.43259102721 -0.000000000757 -2520.43259102832 -0.000000001105 -2520.43259102670 0.000000001616 -2520.43259102647 0.000000000229 -2520.43259102698 -0.000000000508 -2520.43259102605 0.000000000931 -2520.43259102531 0.000000000743 -2520.43259102758 -0.000000002272 -2520.43259102651 0.000000001070 -2520.43259102656 -0.000000000055 -2520.43259102440 0.000000002164 -2520.43259102223 0.000000002170 -2520.43259102134 0.000000000887 -2520.43259102139 -0.000000000049 -2520.43259102107 0.000000000326 -2520.43259102229 -0.000000001228 -2520.43259102134 0.000000000950 -2520.43259102165 -0.000000000306 -2520.43259102160 0.000000000051 -2520.43259102155 0.000000000046 -2520.43259102198 -0.000000000429 -2520.43259102 111 2.512793155908e+03 -9.940760953180e+03 2.921308051173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 4831915 IEndB= 4831915 NGot= 1073741824 MDV= 1070522982 LenX= 1070522982 LenY= 1068926550 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT171848.100S Mon Jan 19 18:53:19 2026 -14.36044 -14.34603 -10.24138 -10.23797 -10.23623 -10.23106 -10.21868 -10.21667 -10.21612 -10.21340 -10.20541 -10.20525 -10.20470 -10.20265 -10.18083 -10.16302 -10.16295 -10.16100 -10.16045 -10.16041 -10.11781 -10.11304 -4.25050 -2.74739 -2.74376 -2.73887 -0.98875 -0.96222 -0.87287 -0.84227 -0.83166 -0.82529 -0.77147 -0.76867 -0.75347 -0.73123 -0.68062 -0.67762 -0.66952 -0.65921 -0.62657 -0.59546 -0.58945 -0.57790 -0.56081 -0.53907 -0.51781 -0.50816 -0.50553 -0.49192 -0.46323 -0.45948 -0.45786 -0.44666 -0.44145 -0.43913 -0.43005 -0.42511 -0.41949 -0.41610 -0.40604 -0.39373 -0.38050 -0.36666 -0.36309 -0.35897 -0.34277 -0.33146 -0.32671 -0.32351 -0.31820 -0.31354 -0.28289 -0.27084 -0.26089 -0.25431 -0.24402 -0.23197 -0.23053 -0.22762 -0.20894 -0.20340 -0.18111 -0.08746 -0.08166 -0.04042 -0.01652 -0.01372 -0.00335 -0.00066 0.00815 0.01374 0.02098 0.02256 0.02753 0.03098 0.03115 0.03705 0.04504 0.05117 0.05244 0.06287 0.06456 0.06850 0.07117 0.07859 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0.77221 0.77249 0.77321 0.77981 0.78829 0.78845 0.80027 0.80160 0.80485 0.80847 0.81214 0.81319 0.81372 0.81645 0.81807 0.82319 0.83030 0.83359 0.83515 0.84343 0.84408 0.84704 0.85289 0.85422 0.85751 0.86476 0.87307 0.87708 0.89065 0.89163 0.89783 0.90036 0.90473 0.91126 0.91197 0.91580 0.91624 0.92300 0.92640 0.92750 0.92873 0.93506 0.93843 0.93956 0.94285 0.94775 0.94919 0.95433 0.95500 0.95629 0.96347 0.97192 0.97628 0.98198 0.98410 0.99084 0.99476 0.99899 1.00224 1.00296 1.00464 1.01146 1.01838 1.02335 1.03187 1.03965 1.04268 1.05248 1.05991 1.06309 1.07073 1.07293 1.08299 1.08323 1.08643 1.09140 1.09668 1.10243 1.11072 1.11565 1.12219 1.13764 1.13865 1.14329 1.15480 1.15590 1.16488 1.17529 1.17815 1.18222 1.18484 1.18683 1.19105 1.20180 1.21156 1.21322 1.21749 1.23150 1.23283 1.23914 1.24858 1.25684 1.25997 1.26056 1.26618 1.27409 1.27474 1.28491 1.28914 1.29899 1.30265 1.30397 1.31478 1.31961 1.32456 1.33147 1.33675 1.34234 1.34994 1.36598 1.36812 1.37101 1.37228 1.37306 1.37646 1.38086 1.38366 1.38958 1.39603 1.40717 1.41399 1.42306 1.43302 1.43820 1.44213 1.44378 1.45469 1.46155 1.46503 1.47208 1.47375 1.47756 1.48139 1.48325 1.49518 1.50406 1.50687 1.51760 1.52181 1.53572 1.53931 1.54178 1.54640 1.55110 1.56221 1.57002 1.57350 1.58057 1.59526 1.59945 1.59998 1.60934 1.61221 1.62147 1.62954 1.63959 1.65267 1.65522 1.66321 1.66574 1.66817 1.67436 1.68437 1.69064 1.69082 1.72609 1.73082 1.73540 1.73738 1.73785 1.73886 1.74800 1.75523 1.76537 1.76810 1.77016 1.77357 1.78003 1.78385 1.78557 1.80710 1.81038 1.81298 1.81504 1.81844 1.82596 1.83090 1.83144 1.83792 1.84674 1.85063 1.85452 1.86178 1.86313 1.86650 1.87328 1.87671 1.89244 1.90547 1.91528 1.91634 1.92434 1.93312 1.93910 1.94298 1.95897 1.97441 1.97805 1.99185 1.99443 2.01373 2.01576 2.02307 2.02817 2.04999 2.06215 2.06441 2.07702 2.07980 2.08040 2.09385 2.10279 2.10639 2.11234 2.12060 2.13131 2.14567 2.15777 2.17160 2.17717 2.17869 2.18180 2.19602 2.20574 2.20864 2.23262 2.24618 2.26220 2.26501 2.27511 2.28030 2.28604 2.29867 2.30202 2.31623 2.34083 2.34878 2.36410 2.37673 2.38102 2.38931 2.39079 2.39403 2.40785 2.41132 2.41905 2.42179 2.45298 2.46600 2.47323 2.47426 2.48700 2.49039 2.50063 2.50822 2.51751 2.53237 2.54737 2.55277 2.56867 2.57904 2.58190 2.59235 2.61442 2.62215 2.63012 2.63167 2.64156 2.64799 2.65888 2.67706 2.67767 2.71114 2.71443 2.71978 2.73070 2.73207 2.73750 2.74483 2.74666 2.76032 2.76195 2.76520 2.76835 2.76946 2.77034 2.77669 2.77918 2.79658 2.80047 2.82460 2.84300 2.87154 2.87694 2.88794 2.89563 2.90693 2.90902 2.91258 2.91542 2.91711 2.92866 2.93273 2.93805 2.94990 2.95935 2.96550 2.97098 2.98367 2.98610 2.98828 3.00867 3.01276 3.01636 3.01728 3.02729 3.02805 3.03938 3.04140 3.04400 3.04515 3.04788 3.05092 3.05814 3.06420 3.08105 3.08566 3.09322 3.09657 3.10039 3.10110 3.10380 3.10657 3.11368 3.11401 3.12660 3.12859 3.13541 3.13910 3.14078 3.14631 3.14804 3.15550 3.16352 3.16544 3.17124 3.17734 3.17808 3.18256 3.18935 3.19378 3.20316 3.20633 3.20679 3.22824 3.23113 3.23609 3.23719 3.24765 3.24897 3.25887 3.26177 3.26541 3.26727 3.26996 3.27261 3.28621 3.29676 3.30831 3.31681 3.32068 3.32187 3.32626 3.32723 3.32816 3.34528 3.35176 3.35246 3.35655 3.36678 3.36818 3.37913 3.38632 3.39036 3.39143 3.39532 3.39576 3.40525 3.40672 3.41349 3.42873 3.43716 3.44025 3.44066 3.45075 3.45412 3.45598 3.46104 3.46606 3.46708 3.47209 3.47722 3.47801 3.48621 3.49074 3.49588 3.50008 3.50069 3.50945 3.51688 3.52242 3.52373 3.53435 3.53656 3.53852 3.54250 3.54551 3.54821 3.55182 3.55314 3.55906 3.57204 3.57688 3.57948 3.58635 3.59044 3.59719 3.60513 3.61176 3.61680 3.62288 3.63590 3.63829 3.64711 3.66192 3.66315 3.66904 3.68285 3.68338 3.69636 3.69866 3.70354 3.71078 3.71290 3.71646 3.71755 3.73441 3.74624 3.75382 3.77047 3.77151 3.77330 3.77597 3.77871 3.78362 3.78818 3.78963 3.79413 3.80503 3.80972 3.81057 3.83282 3.84721 3.85038 3.85498 3.86773 3.87012 3.89281 3.89502 3.90477 3.91424 3.91812 3.92273 3.92463 3.92742 3.93637 3.94523 3.94613 3.95086 3.95958 3.96093 3.97170 3.97678 3.99023 3.99106 4.00677 4.01166 4.01477 4.01567 4.02472 4.03068 4.03921 4.04200 4.04907 4.05366 4.06840 4.08155 4.08852 4.09143 4.09354 4.10644 4.12058 4.12162 4.12744 4.13292 4.14336 4.15151 4.15850 4.16412 4.16659 4.17104 4.17942 4.18792 4.20098 4.22566 4.22975 4.23242 4.23637 4.23684 4.25091 4.26195 4.27237 4.27816 4.28953 4.29649 4.30098 4.30480 4.30611 4.30649 4.31868 4.33276 4.33617 4.34378 4.35270 4.35358 4.36760 4.36805 4.37223 4.38013 4.39483 4.39934 4.41512 4.41866 4.41931 4.43022 4.43472 4.44454 4.45358 4.46196 4.46844 4.47471 4.47555 4.49566 4.50166 4.51348 4.53519 4.53924 4.54261 4.55114 4.57797 4.58973 4.61678 4.62708 4.66254 4.68207 4.68585 4.69303 4.70429 4.70822 4.71057 4.71574 4.73170 4.73773 4.73930 4.74400 4.75322 4.77211 4.80663 4.81068 4.81356 4.82262 4.83645 4.83804 4.85389 4.85520 4.85784 4.86134 4.86794 4.89540 4.91433 4.92201 4.95104 4.95776 4.96068 4.96312 4.97005 4.97174 5.01393 5.02078 5.02597 5.03423 5.03662 5.08399 5.09410 5.12302 5.12715 5.13565 5.14739 5.15738 5.17413 5.19012 5.19478 5.20056 5.23258 5.23474 5.25421 5.25559 5.26148 5.27334 5.27437 5.28219 5.29773 5.31255 5.31636 5.32701 5.33028 5.36481 5.37566 5.38171 5.38985 5.39463 5.42953 5.43483 5.43858 5.44586 5.45773 5.49506 5.51186 5.52417 5.54458 5.58821 5.60286 5.60568 5.61773 5.63348 5.65849 5.66162 5.68362 5.73036 5.76078 5.76717 5.76934 5.77310 5.85456 5.88030 5.88626 5.92649 6.00397 6.01466 6.02381 6.03681 6.07616 6.08830 6.12269 6.13783 6.16648 6.20593 6.21000 6.30147 6.39999 6.61640 6.71527 6.92367 13.00680 13.00806 13.00929 13.00991 13.01073 13.01161 13.01218 13.02540 13.03502 13.18885 13.19865 13.21514 13.25042 13.28188 13.34999 13.57401 22.92397 23.06369 23.08069 23.13085 23.15439 23.19477 23.21281 23.24653 23.25357 23.30939 23.35894 23.36787 23.38340 23.39684 23.42939 23.68198 23.74242 24.01464 24.06034 24.25999 32.90302 32.99547 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C C C H C C H H H H H H H N N Cu C C C C C C H C H C H H H -0.171240 -0.129607 0.416816 0.566278 -0.099677 -0.062666 0.194585 0.345906 -0.112953 -0.135743 0.067811 -0.183747 0.017326 0.066784 0.138195 0.066343 0.142546 0.066091 0.137766 0.150047 -0.807958 -0.690684 -0.291188 0.111181 0.213759 0.343733 -0.210937 -0.211355 -0.172583 0.089732 -0.172522 0.088954 -0.103281 0.105753 0.105711 0.120821 0.00000 11.7023 -7.0397 1.7054 13.7626 -214.2935 -101.8648 -141.5411 22.5983 -9.1256 -0.5145 -61.7271 50.7016 11.0254 22.5983 -9.1256 -0.5145 2362.5595 161.7957 163.4111 527.3907 32.2852 126.0744 595.5319 151.3967 66.2383 -8.6286 -30758.3765 -4691.8590 -714.9486 787.8778 -1916.0860 1435.0763 206.9227 -1358.5042 208.1393 -5185.9220 -4472.1517 -1174.0167 97.6236 -484.6079 126.3691 GINC-G4NODER12 ROOT 19-Jan-2026 0 Title Card Required 0 1 Version=ES64L-G09RevD.01 HF=-2520.432591 RMSD=4.422e-09 Dipole=4.604041,-2.7696378,0.670971 Quadrupole=-45.8925619,37.6954272,8.1971347,16.8012813,-6.7846351,-0.3824889 PG=C01 [X(C20H13Cu1N2)] 0 -4.003654 -5.177618 -0.135606 0 -2.645711 -5.3391 0.060859 0 -1.805046 -4.202336 0.078464 0 -2.422913 -2.941504 -0.111573 0 -4.519095 -3.877456 -0.315106 0 -0.383625 -4.267209 0.271648 0 -1.618497 -1.742634 -0.102322 0 -0.218221 -1.840785 0.087872 0 0.376615 -3.134853 0.275559 0 0.522972 -0.637714 0.086624 0 1.599627 -0.670863 0.230718 0 -0.13261 0.564308 -0.096965 0 -1.528072 0.562902 -0.274391 0 0.076261 -5.241261 0.415048 0 -4.675663 -6.029404 -0.154404 0 -2.214315 -6.326637 0.201592 0 -5.581298 -3.710385 -0.471606 0 1.451619 -3.191518 0.422772 0 0.405546 1.506177 -0.103523 0 -2.078351 1.48708 -0.417102 0 -2.253716 -0.553331 -0.276942 0 -3.754561 -2.794517 -0.303463 0 -4.28674 -0.5952 -0.48431 0 -5.951882 0.190003 -0.672142 0 -7.063814 0.706441 -0.799407 0 -8.348709 1.310521 -0.942733 0 -8.886715 1.580397 -2.220554 0 -9.119955 1.656695 0.188984 0 -10.140473 2.172838 -2.356895 0 -8.304854 1.320168 -3.100214 0 -10.373294 2.248255 0.044778 0 -8.720146 1.454119 1.178573 0 -10.8917 2.510308 -1.226983 0 -10.533471 2.37261 -3.351009 0 -10.949355 2.505697 0.930474 0 -11.869299 2.972675 -1.336129 Gaussian 09 19-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 UB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=toluene,read) nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 331.77339999999987 1 2 AuxInfo=1/0/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24,25,33,29,31,27,28,26;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;/rA:36nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2CuC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;/rC:-4.0037,-5.1776,-.1356;-2.6457,-5.3391,.0609;-1.8051,-4.2023,.0785;-2.4229,-2.9415,-.1116;-4.5191,-3.8775,-.3151;-.3836,-4.2672,.2717;-1.6185,-1.7426,-.1023;-.2182,-1.8408,.0879;.3766,-3.1349,.2756;.523,-.6377,.0866;1.5996,-.6709,.2307;-.1326,.5643,-.097;-1.5281,.5629,-.2744;.0763,-5.2413,.415;-4.6757,-6.0294,-.1544;-2.2143,-6.3266,.2016;-5.5813,-3.7104,-.4716;1.4516,-3.1915,.4228;.4056,1.5062,-.1035;-2.0783,1.4871,-.4171;-2.2537,-.5533,-.2769;-3.7546,-2.7945,-.3035;-4.2867,-.5952,-.4843;-5.9519,.19,-.6721;-7.0638,.7064,-.7994;-8.3487,1.3105,-.9427;-8.8867,1.5804,-2.2205;-9.12,1.6567,.189;-10.1405,2.1728,-2.3569;-8.3049,1.3202,-3.1002;-10.3733,2.2483,.0448;-8.7202,1.4541,1.1786;-10.8917,2.5103,-1.227;-10.5335,2.3726,-3.351;-10.9494,2.5057,.9305;-11.8693,2.9727,-1.3361;/R:/0/N:33,29,31,1,12,27,28,2,10,6,9,25,24,5,13,26,3,8,4,7,23,22,21/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2 mem=8GB nprocshared=16 chk=Cu1_CCPh_solvent.chk #p b3lyp/gen scrf=(smd,solvent=toluene,read) nosymm empiricaldispersio 1/38=1,40=2/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,25=1,30=1,70=32203,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=13,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 12 12 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 0 0 0 0 0 0 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) (5D, 7F) 11 14 15 16 17 18 19 20 30 32 34 35 36 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 1.4070000000e+00 1.0000000000e+00 P 1 1.00 3.8800000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 D 1 1.00 1.0570000000e+00 1.0000000000e+00 1 2 3 4 5 6 7 8 9 10 12 13 24 25 26 27 28 29 31 33 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 21 22 S 6 1.00 1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01 2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01 S 2 1.00 8.9791477428e+00 3.6863002370e+00 4.0623896148e-01 2.4338217176e-01 S 1 1.00 8.4660076805e-01 1.0000000000e+00 S 1 1.00 3.3647133771e-01 1.0000000000e+00 S 1 1.00 1.3647653675e-01 1.0000000000e+00 S 1 1.00 6.8441605847e-02 1.0000000000e+00 P 4 1.00 4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00 5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01 P 1 1.00 4.1642204972e-01 4.5843153697e-01 P 1 1.00 1.4260826011e-01 2.4428771672e-01 D 1 1.00 1.6540000000e+00 1.0000000000e+00 D 1 1.00 4.6900000000e-01 1.0000000000e+00 D 1 1.00 1.2829642058e-01 1.0000000000e+00 F 1 1.00 1.0930000000e+00 1.0000000000e+00 23 S 8 1.00 3.7751879923e+05 5.6589984311e+04 1.2878711706e+04 3.6453752143e+03 1.1870072945e+03 4.2646421902e+02 1.6570660164e+02 6.5598942707e+01 2.2811766128e-04 1.7688035931e-03 9.1993460227e-03 3.7411016434e-02 1.2189873737e-01 2.8983900714e-01 4.1531872174e-01 2.1905799287e-01 S 4 1.00 4.1441265811e+02 1.2832056039e+02 2.0622089750e+01 8.7821226045e+00 -2.4682525053e-02 -1.1716827406e-01 5.5301315941e-01 5.2242718609e-01 S 2 1.00 1.3741372006e+01 2.2431246833e+00 -2.2736061821e-01 7.1761210873e-01 S 1 1.00 8.9370549079e-01 1.0000000000e+00 S 1 1.00 1.0836699534e-01 1.0000000000e+00 S 1 1.00 3.8806178058e-02 1.0000000000e+00 P 6 1.00 2.0347596692e+03 4.8190468106e+02 1.5467482963e+02 5.7740576969e+01 2.3099052811e+01 9.3882478591e+00 2.3524822298e-03 1.9134070751e-02 9.0171105278e-02 2.6063284735e-01 4.2093485770e-01 2.4344615121e-01 P 3 1.00 3.7596171210e+01 5.1240690810e+00 2.0119996085e+00 -2.8991094530e-02 5.4919083831e-01 9.3793330488e-01 P 1 1.00 7.3860686002e-01 1.0000000000e+00 P 1 1.00 2.7110000000e-01 1.0000000000e+00 P 1 1.00 9.9540000000e-02 1.0000000000e+00 P 1 1.00 3.4015997020e-02 1.0000000000e+00 D 4 1.00 7.4129460637e+01 2.1359842587e+01 7.4995240537e+00 2.7601394169e+00 1.4363216676e-02 8.6628177096e-02 2.5631430541e-01 4.0374062368e-01 D 1 1.00 9.5362061236e-01 3.9427042447e-01 D 1 1.00 2.8420862520e-01 2.3091146816e-01 D 1 1.00 8.5000000000e-02 1.0000000000e+00 F 1 1.00 4.9360000000e+00 1.0000000000e+00 F 1 1.00 1.2090000000e+00 1.0000000000e+00 G 1 1.00 3.2450000000e+00 1.0000000000e+00 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 36 36 36 1.00e+00 60 F Grimme-D3 -0.0306804857 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.77339999999987 AuxInfo=1/0/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24,25,33,29,31,27,28,26;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;/rA:36nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2CuC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;/rC:-4.0037,-5.1776,-.1356;-2.6457,-5.3391,.0609;-1.805,-4.2023,.0785;-2.4229,-2.9415,-.1116;-4.5191,-3.8775,-.3151;-.3836,-4.2672,.2716;-1.6185,-1.7426,-.1023;-.2182,-1.8408,.0879;.3766,-3.1349,.2756;.523,-.6377,.0866;1.5996,-.6709,.2307;-.1326,.5643,-.097;-1.5281,.5629,-.2744;.0763,-5.2413,.415;-4.6757,-6.0294,-.1544;-2.2143,-6.3266,.2016;-5.5813,-3.7104,-.4716;1.4516,-3.1915,.4228;.4055,1.5062,-.1035;-2.0784,1.4871,-.4171;-2.2537,-.5533,-.2769;-3.7546,-2.7945,-.3035;-4.2867,-.5952,-.4843;-5.9519,.19,-.6721;-7.0638,.7064,-.7994;-8.3487,1.3105,-.9427;-8.8867,1.5804,-2.2206;-9.12,1.6567,.189;-10.1405,2.1728,-2.3569;-8.3049,1.3202,-3.1002;-10.3733,2.2483,.0448;-8.7201,1.4541,1.1786;-10.8917,2.5103,-1.227;-10.5335,2.3726,-3.351;-10.9494,2.5057,.9305;-11.8693,2.9727,-1.3361;/R:/0/N:33,29,31,1,12,27,28,2,10,6,9,25,24,5,13,26,3,8,4,7,23,22,21/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2 0.000000 1.381551 0.000000 2.414721 1.413952 0.000000 2.738526 2.414092 1.416888 0.000000 1.410078 2.405685 2.761613 2.304650 0.000000 3.754905 2.512054 1.435955 2.462326 4.195033 0.000000 4.182009 3.743844 2.473382 1.443766 3.607799 2.835179 0.000000 5.051129 4.258127 2.845176 2.472251 4.775766 2.438989 1.416538 0.000000 4.850639 3.746899 2.436803 2.832775 4.986815 1.363895 2.462019 1.436547 0.000000 6.414862 5.669590 4.257495 3.744993 6.006643 3.745582 2.417114 1.413063 2.508549 0.000000 7.200124 6.312225 4.907778 4.631825 6.929569 4.107148 3.408215 2.166493 2.751184 1.086760 0.000000 6.925041 6.418007 5.054573 4.187651 6.246447 4.852055 2.744061 2.413704 3.752583 1.381430 2.152596 0.000000 6.253106 6.016239 4.786305 3.620513 5.353938 4.993785 2.313716 2.761278 4.195673 2.403870 3.399972 1.406697 0.000000 4.117399 2.746662 2.175309 3.436871 4.848751 1.086663 3.921768 3.428848 2.132281 4.636816 4.821116 5.831845 6.061148 0.000000 1.085122 2.154893 3.410696 3.822544 2.163612 4.659232 5.265489 6.121439 5.838562 7.493612 8.260844 8.007476 7.306177 4.850384 0.000000 2.153063 1.086802 2.166868 3.405982 3.402569 2.756370 4.632542 4.911231 4.111675 6.314254 6.821641 7.204704 6.939974 2.543687 2.504659 0.000000 2.180511 3.399103 3.847684 3.270504 1.086591 5.279989 4.439843 5.707102 6.032099 6.856751 7.829281 6.935529 5.893091 5.927707 2.509709 4.316775 0.000000 5.832357 4.640173 3.427268 3.919187 6.055114 2.132620 3.435200 2.173707 1.086516 2.738119 2.532290 4.109275 4.843580 2.468424 6.777191 4.828764 7.108520 0.000000 8.007196 7.496333 6.124292 5.270874 7.299340 5.839138 3.827731 3.409967 4.656576 2.155508 2.505404 1.084791 2.158203 6.775342 9.088798 8.264971 7.949233 4.841445 0.000000 6.942927 6.866373 5.717494 4.452463 5.894564 6.038072 3.277439 3.845747 5.279100 3.396376 4.313225 2.177132 1.085025 7.113747 7.956920 7.839352 6.267954 5.920756 2.503685 0.000000 4.946341 4.813663 3.693624 2.399863 4.022836 4.194172 1.359572 2.435953 3.726681 2.801660 3.888417 2.404288 1.331368 5.280562 5.989008 5.793238 4.591044 4.602080 3.367985 2.052724 0.000000 2.401956 2.799497 2.434837 1.353408 1.325671 3.723276 2.389495 3.683537 4.185416 4.806377 5.784685 4.943974 4.028692 4.601957 3.366770 3.886298 2.050379 5.271559 5.986855 4.599420 2.697435 0.000000 4.604377 5.049235 4.414403 3.019590 3.294818 5.411971 2.929512 4.293218 5.364151 4.843666 5.930119 4.330276 2.999252 6.436653 5.458083 6.133089 3.373488 6.363366 5.155418 3.036015 2.044001 2.270003 0.000000 5.735400 6.483752 6.087060 4.751231 4.327190 7.194648 4.778913 6.129975 7.211288 6.571497 7.653857 5.859596 4.457281 8.186521 6.370072 7.563029 3.923082 8.212512 6.517095 4.092884 3.792777 3.724447 1.850547 0.000000 6.665385 7.537125 7.247164 5.942944 5.265193 8.396980 6.011271 7.357837 8.442220 7.755716 8.832516 6.968157 5.562435 9.371805 7.175716 8.601385 4.670510 9.444597 7.544214 5.060671 4.999704 4.842915 3.083131 1.232598 0.000000 7.850281 8.817530 8.617074 7.340681 6.478809 9.799406 7.437997 8.780530 9.867972 9.141221 10.211379 8.293156 6.893961 10.758696 8.245437 9.862376 5.752393 10.871034 8.796564 6.294827 6.408289 6.194045 4.510157 2.659616 1.427028 0.000000 8.594304 9.593457 9.427381 8.165545 7.245343 10.616407 8.267795 9.600839 10.689876 9.939079 11.001831 9.065121 7.679354 11.567902 8.939296 10.625860 6.478964 11.689290 9.530658 7.043789 7.233747 7.011000 5.376573 3.597780 2.471118 1.412484 0.000000 8.543403 9.532754 9.372745 8.129215 7.214489 10.555706 8.240884 9.564699 10.637259 9.912660 10.969444 9.058005 7.684256 11.497969 8.885143 10.555644 6.462509 11.632627 9.531180 7.069674 7.228177 6.988794 5.374414 3.595749 2.471359 1.412601 2.422002 0.000000 9.829744 10.883299 10.772797 9.526736 8.507341 11.982467 9.645626 10.978941 12.071062 11.295090 12.353636 10.385181 9.005674 12.924171 10.099103 11.900038 7.678066 13.072087 10.804658 8.320509 8.599950 8.346920 6.740534 4.930955 3.747255 2.440054 1.393372 2.790943 0.000000 8.337292 9.293230 9.102173 7.854365 7.007431 10.263240 7.942007 9.249278 10.325258 9.587479 10.637578 8.739359 7.381294 11.209483 8.710054 10.318441 6.295538 11.311742 9.213350 6.782056 6.935210 6.742226 5.163025 3.565008 2.685247 2.157948 1.086316 3.405358 2.156169 0.000000 9.785113 10.829762 10.725024 9.495610 8.480890 11.928798 9.622645 10.947493 12.024627 11.272053 12.325042 10.379180 9.010008 12.861693 10.050986 11.837327 7.663894 13.021620 10.805372 8.342590 8.595344 8.328172 6.738791 4.929428 3.747332 2.439973 2.790642 1.393412 2.414110 3.876953 0.000000 8.243318 9.181278 9.001352 7.787241 6.950223 10.151536 7.892613 9.183069 10.228644 9.539568 10.578832 8.727230 7.391299 11.080968 8.610330 10.189234 6.264787 11.207943 9.215462 6.830864 6.925539 6.701073 5.159455 3.561800 2.686050 2.158362 3.405548 1.086357 3.877295 4.300980 2.156164 0.000000 10.379812 11.457228 11.372382 10.133447 9.068911 12.593660 10.263755 11.601035 12.692533 11.913452 12.972201 10.991900 9.611314 13.530678 10.616790 12.467134 8.213890 13.696351 11.397290 8.909435 9.214295 8.940515 7.336296 5.485751 4.253172 2.826144 2.423197 2.423365 1.398188 3.408401 1.398139 3.408501 0.000000 10.487291 11.546778 11.453235 10.223253 9.189818 12.658207 10.342435 11.661174 12.748103 11.963457 13.011670 11.047021 9.686993 13.591197 10.729680 12.550149 8.355705 13.742028 11.443730 8.993388 9.304051 9.052091 7.486488 5.738559 4.617934 3.420674 2.148799 3.878416 1.087483 2.477351 3.401836 4.964764 2.158420 0.000000 10.412138 11.456333 11.372863 10.171434 9.145729 12.567456 10.304363 11.608580 12.669740 11.925075 12.963685 11.037509 9.694675 13.485000 10.648198 12.443565 8.331959 13.656507 11.445609 9.030407 9.296754 9.021083 7.483824 5.736336 4.618142 3.420630 3.878098 2.148794 3.401747 4.964404 1.087465 2.477245 2.158232 4.303692 0.000000 11.390211 12.494469 12.440701 11.212103 10.099123 13.671927 11.350567 12.686402 13.779036 12.985666 14.040739 12.045150 10.671236 14.602458 11.583708 13.492980 9.216813 14.783026 12.423436 9.945565 10.296312 10.008790 8.423214 6.572668 5.340091 3.913064 3.408292 3.408323 2.161144 4.306744 2.160953 4.306612 1.086920 2.490834 2.490352 0.000000 0.5263075 0.0975537 0.0847692 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1102 RedAO= T EigKep= 1.13D-06 NBF= 1102 NBsUse= 1092 1.00D-06 EigRej= 8.41D-07 NBFU= 1092 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1170 1170 1170 1170 1170 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -2502.98826432722 -2508.05270457728 -5.064440250053 -2500.64372828023 7.408976297052 -2504.13192386071 -3.488195580487 -2518.40774038576 -14.275816525052 -2514.11404998872 4.293690397042 -2518.74996968622 -4.635919697503 -2519.98131659156 -1.231346905338 -2520.15723500719 -0.175918415631 -2520.22872754454 -0.071492537351 -2520.23172427241 -0.002996727870 -2520.23360966641 -0.001885393994 -2520.23370006909 -0.000090402681 -2520.23391216030 -0.000212091209 -2520.23402643954 -0.000114279238 -2520.23408215406 -0.000055714523 -2520.23410189300 -0.000019738943 -2520.23411888744 -0.000016994443 -2520.23413040005 -0.000011512604 -2520.23413425063 -0.000003850585 -2520.23413625972 -0.000002009084 -2520.23413675121 -0.000000491488 -2520.23413706753 -0.000000316329 -2520.23413721086 -0.000000143330 -2520.23413720482 0.000000006040 -2520.23413720272 0.000000002106 -2520.23413719998 0.000000002737 -2520.23413719673 0.000000003254 -2520.23413719345 0.000000003277 -2520.23413719214 0.000000001315 -2520.23413719276 -0.000000000628 -2520.23413719565 -0.000000002887 -2520.23413719886 -0.000000003207 -2520.23413719779 0.000000001069 -2520.23413719926 -0.000000001467 -2520.23413720026 -0.000000001006 -2520.23413720070 -0.000000000438 -2520.23413720018 0.000000000521 -2520.23413719996 0.000000000218 -2520.23413720003 -0.000000000066 -2520.23413700131 0.000000198715 -2520.23413700179 -0.000000000481 -2520.23413700368 -0.000000001883 -2520.23413700250 0.000000001171 -2520.23413700199 0.000000000511 -2520.23413700255 -0.000000000562 -2520.23413700291 -0.000000000355 -2520.23413700177 0.000000001141 -2520.23413700216 -0.000000000387 -2520.23413700326 -0.000000001101 -2520.23413700274 0.000000000518 -2520.23413700223 0.000000000514 -2520.23413700258 -0.000000000357 -2520.23413700198 0.000000000603 -2520.23413700187 0.000000000109 -2520.23413700156 0.000000000306 -2520.23413700133 0.000000000236 -2520.23413700188 -0.000000000553 -2520.23413700327 -0.000000001392 -2520.23413700241 0.000000000864 -2520.23413700 60 0.7631 2.512471505290e+03 -9.915386493566e+03 2.896453696197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 4831915 IEndB= 4831915 NGot= 1073741824 MDV= 1070522982 LenX= 1070522982 LenY= 1068926550 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C C C H C C H H H H H H H N N Cu C C C C C C H C H C H H H 13 13 13 13 13 13 13 13 13 13 1 13 13 1 1 1 1 1 1 1 14 14 63 13 13 13 13 13 13 1 13 1 13 1 1 1 0.00288 -0.00049 0.00115 -0.00272 -0.00076 0.00018 -0.00198 0.00053 0.00012 -0.00033 0.00007 0.00218 -0.00036 0.00017 0.00029 0.00010 0.00099 0.00011 0.00012 0.00100 0.04376 0.08328 0.16213 0.00272 0.00732 -0.00774 0.00462 0.00463 -0.00617 -0.00110 -0.00616 -0.00110 0.00745 0.00041 0.00041 -0.00160 3.23218 -0.55342 1.29636 -3.05668 -0.85773 0.20784 -2.22459 0.59658 0.13698 -0.36599 0.32637 2.44561 -0.40143 0.77029 1.31032 0.46287 4.43551 0.49013 0.52111 4.46863 14.13813 26.90865 192.30068 3.05723 8.22404 -8.69947 5.19035 5.20146 -6.93107 -4.93647 -6.92866 -4.93704 8.37197 1.83147 1.83320 -7.13895 1.15332 -0.19747 0.46257 -1.09070 -0.30606 0.07416 -0.79379 0.21287 0.04888 -0.13060 0.11646 0.87266 -0.14324 0.27486 0.46755 0.16516 1.58270 0.17489 0.18594 1.59452 5.04484 9.60167 68.61766 1.09089 2.93454 -3.10419 1.85205 1.85601 -2.47318 -1.76146 -2.47232 -1.76166 2.98733 0.65351 0.65413 -2.54735 1.07814 -0.18460 0.43242 -1.01960 -0.28611 0.06933 -0.74204 0.19900 0.04569 -0.12208 0.10887 0.81577 -0.13390 0.25694 0.43707 0.15440 1.47953 0.16349 0.17382 1.49057 4.71597 8.97576 64.14460 1.01978 2.74325 -2.90183 1.73131 1.73502 -2.31196 -1.64663 -2.31115 -1.64682 2.79259 0.61091 0.61149 -2.38130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 -0.004133 0.001501 -0.000556 0.010465 -0.001416 0.001579 0.003176 0.004416 0.000610 0.003245 0.000877 0.005553 0.008207 0.000187 -0.000523 -0.000088 -0.000211 0.000748 0.001056 0.001475 0.094617 -0.048810 1.669287 -0.038754 -0.022888 0.004333 -0.021500 -0.021655 0.009442 -0.001940 0.008976 -0.002761 -0.027806 0.000828 0.000527 0.007240 0.006343 0.003565 0.003128 -0.000472 0.013535 -0.000300 0.005035 -0.002130 0.000087 0.000613 -0.000314 -0.003430 0.000844 0.000293 0.001574 0.000686 0.003597 -0.000290 -0.000108 0.002046 -0.054223 0.113297 0.670936 0.137969 0.152628 0.005953 0.065402 0.065924 -0.025912 -0.002340 -0.025930 -0.002448 0.096133 -0.001380 -0.001428 0.001401 -0.002210 -0.005065 -0.002572 -0.009993 -0.012118 -0.001280 -0.008211 -0.002286 -0.000698 -0.003858 -0.000562 -0.002123 -0.009051 -0.000480 -0.001050 -0.000598 -0.003387 -0.000458 -0.000948 -0.003522 -0.040395 -0.064487 -2.340223 -0.099215 -0.129740 -0.010286 -0.043902 -0.044269 0.016470 0.004279 0.016954 0.005209 -0.068327 0.000551 0.000901 -0.008641 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 -0.002841 -0.000975 -0.004746 -0.004295 0.005039 -0.001259 -0.005276 -0.001749 -0.001318 -0.000016 0.000000 0.001083 0.005650 -0.000665 0.000458 -0.000392 0.002741 -0.000424 0.000973 0.004162 -0.009092 -0.088918 0.119308 0.032365 0.151958 0.009951 0.050782 0.050208 -0.022056 -0.000178 -0.021920 0.000121 0.075376 -0.001352 -0.001229 -0.003669 0.000040 0.000947 0.000646 0.003456 0.000963 0.000497 0.001862 0.000925 0.000265 0.000911 0.000179 0.000986 0.001712 0.000139 0.000039 0.000100 0.000182 0.000187 0.000160 0.000178 0.017097 0.008773 0.394534 0.004714 0.004303 0.001004 0.001216 0.000172 -0.001137 -0.002777 0.001070 0.001399 0.001547 -0.000731 0.000802 0.001671 -0.001240 -0.000825 -0.001053 -0.001280 -0.001710 -0.000246 -0.001943 -0.000222 -0.000221 -0.000363 -0.000020 0.000232 -0.000095 -0.000145 -0.000130 -0.000157 -0.000026 -0.000066 0.000046 0.000011 -0.000188 -0.024350 -0.137243 -0.005524 0.003459 0.000244 0.000415 0.002906 -0.000303 0.001119 -0.001285 -0.000649 0.002090 0.000329 -0.000451 -0.000676 0.9614 0.2548 0.104 -0.1325 0.0975 0.9864 -0.2412 0.9621 -0.1275 -0.0049 -0.0023 0.0072 -0.655 -0.314 0.969 -0.234 -0.112 0.346 -0.219 -0.105 0.323 1 C 13 -0.1273 0.0785 0.9888 0.9125 0.3999 0.0858 -0.3887 0.9132 -0.1225 -0.0053 0.0012 0.0041 -0.705 0.156 0.549 -0.252 0.056 0.196 -0.235 0.052 0.183 2 C 13 0.8199 0.5696 0.0567 -0.1228 0.0783 0.9893 -0.5591 0.8182 -0.1341 -0.0038 -0.0027 0.0065 -0.511 -0.367 0.878 -0.182 -0.131 0.313 -0.171 -0.122 0.293 3 C 13 -0.1494 0.0614 0.9869 0.329 0.9443 -0.0089 0.9324 -0.3234 0.1613 -0.0106 -0.002 0.0126 -1.422 -0.263 1.684 -0.507 -0.094 0.601 -0.474 -0.088 0.562 4 C 13 -0.1279 0.09 0.9877 0.949 -0.2782 0.1482 0.2881 0.9563 -0.0498 -0.0124 -0.0027 0.0151 -1.664 -0.368 2.032 -0.594 -0.131 0.725 -0.555 -0.123 0.678 5 C 13 -0.1403 0.0622 0.9882 0.4471 0.8945 0.0072 0.8834 -0.4428 0.1532 -0.0014 -9.0E-4 0.0023 -0.183 -0.125 0.308 -0.065 -0.045 0.11 -0.061 -0.042 0.103 6 C 13 -0.1127 0.0972 0.9889 0.762 0.6471 0.0233 -0.6377 0.7562 -0.147 -0.0086 -0.0012 0.0099 -1.156 -0.167 1.323 -0.412 -0.06 0.472 -0.386 -0.056 0.441 7 C 13 0.2494 0.9668 -0.0555 -0.1122 0.0858 0.99 0.9619 -0.2407 0.1298 -0.0026 -0.0024 0.005 -0.345 -0.323 0.668 -0.123 -0.115 0.238 -0.115 -0.108 0.223 8 C 13 0.6333 0.7738 0.0122 -0.116 0.0794 0.9901 0.7651 -0.6284 0.14 -0.001 -7.0E-4 0.0017 -0.133 -0.1 0.234 -0.048 -0.036 0.083 -0.045 -0.033 0.078 9 C 13 -0.1242 0.0774 0.9892 0.032 0.9967 -0.074 0.9917 -0.0225 0.1263 -0.004 6.0E-4 0.0034 -0.537 0.086 0.451 -0.192 0.031 0.161 -0.179 0.029 0.15 10 C 13 -0.1209 0.0748 0.9898 0.0109 0.9972 -0.074 0.9926 -0.0019 0.1214 -6.0E-4 -3.0E-4 9.0E-4 -0.312 -0.167 0.479 -0.112 -0.06 0.171 -0.104 -0.056 0.16 11 H 1 -0.1084 0.9905 -0.085 -0.1348 0.0701 0.9884 0.9849 0.1186 0.126 -0.0036 -0.0022 0.0058 -0.479 -0.301 0.78 -0.171 -0.107 0.278 -0.16 -0.1 0.26 12 C 13 -0.122 0.0774 0.9895 -0.4606 0.8787 -0.1255 0.8792 0.4711 0.0715 -0.0093 -0.0021 0.0114 -1.244 -0.282 1.526 -0.444 -0.101 0.545 -0.415 -0.094 0.509 13 C 13 -0.1269 0.0741 0.9891 0.7298 0.6823 0.0425 -0.6718 0.7273 -0.1407 -5.0E-4 -4.0E-4 9.0E-4 -0.272 -0.228 0.499 -0.097 -0.081 0.178 -0.091 -0.076 0.167 14 H 1 -0.1315 0.0715 0.9887 0.9703 -0.1949 0.1432 0.2029 0.9782 -0.0437 -0.0011 -6.0E-4 0.0017 -0.568 -0.325 0.893 -0.203 -0.116 0.319 -0.19 -0.108 0.298 15 H 1 -0.1249 0.0809 0.9889 0.914 0.3972 0.0829 -0.386 0.9142 -0.1235 -6.0E-4 -2.0E-4 9.0E-4 -0.333 -0.133 0.466 -0.119 -0.047 0.166 -0.111 -0.044 0.155 16 H 1 -0.09 0.0389 0.9952 0.8815 -0.462 0.0978 0.4636 0.886 0.0073 -0.0034 -0.0016 0.005 -1.816 -0.868 2.684 -0.648 -0.31 0.958 -0.606 -0.29 0.895 17 H 1 -0.1358 0.0415 0.9899 0.3348 0.9423 0.0065 0.9325 -0.3323 0.1418 -5.0E-4 -4.0E-4 9.0E-4 -0.26 -0.235 0.495 -0.093 -0.084 0.177 -0.087 -0.079 0.165 18 H 1 -0.1171 0.0801 0.9899 -0.4813 0.8673 -0.1271 0.8687 0.4913 0.063 -0.001 -7.0E-4 0.0016 -0.514 -0.349 0.863 -0.183 -0.125 0.308 -0.171 -0.117 0.288 19 H 1 -0.0884 0.0639 0.994 0.7255 -0.6797 0.1082 0.6826 0.7307 0.0137 -0.0035 -0.0024 0.0059 -1.887 -1.279 3.166 -0.673 -0.456 1.13 -0.629 -0.427 1.056 20 H 1 0.0683 0.9953 -0.0679 -0.1185 0.0757 0.9901 0.9906 -0.0596 0.1231 -0.0548 -0.0425 0.0973 -2.115 -1.637 3.752 -0.755 -0.584 1.339 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-16.1473 -7.3003 -1.2767 17.7668 9.3993 -73.9299 -131.9335 -1.5429 15.0923 -4.2162 74.8873 -8.4418 -66.4455 -1.5429 15.0923 -4.2162 378.4626 96.4748 144.8505 388.3370 331.2053 -86.0628 523.6784 159.3619 56.2853 26.2164 -11566.5169 -4072.1453 -647.3095 -2609.2670 106.8418 1395.3648 171.5832 -1193.9367 178.7437 -4028.7035 -3825.7777 -1125.2044 -274.5067 -373.2990 19.2201 GINC-G4NODER12 ROOT 19-Jan-2026 0 Title 1 2 Version=ES64L-G09RevD.01 HF=-2520.234137 S2=0.763132 S2-1=0. 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