Gaussian 09 19-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 UB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=toluene) nosymm empiricaldispersion=gd3int=(acc2e=11,grid=ultrafine) scf=(conver=6) 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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;/rA:36nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNCuC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;/rC:-3.8773,-5.3653,-.0892;-2.5095,-5.4266,.1043;-1.7478,-4.2347,.1032;-2.4511,-3.0279,-.1024;-4.4928,-4.1146,-.283;-.3248,-4.1818,.2939;-1.7475,-1.7787,-.1171;-.3486,-1.7517,.0708;.3452,-2.9922,.2793;.2757,-.4826,.0469;1.35,-.4108,.1901;-.4881,.6521,-.1563;-1.8791,.5272,-.3321;.2102,-5.1133,.4523;-4.4852,-6.2632,-.0944;-2.0122,-6.3803,.2572;-5.5631,-4.0249,-.4363;1.4208,-2.964,.4265;-.0365,1.6375,-.1789;-2.5123,1.3939,-.4899;-2.4875,-.6553,-.3125;-3.7967,-2.9809,-.2876;-4.468,-1.0738,-.4952;-6.0226,-.1173,-.7093;-7.0713,.5406,-.8275;-8.2637,1.2763,-.9548;-8.7236,1.684,-2.2335;-9.0177,1.6195,.1972;-9.9,2.4112,-2.3485;-8.1439,1.4206,-3.1125;-10.1945,2.3433,.0665;-8.6624,1.3061,1.1737;-10.637,2.7406,-1.2026;-10.25,2.7242,-3.3275;-10.7718,2.6024,.9489;-11.5585,3.3075,-1.2992;/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)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3505056.1.iqtc09.q/Gau-49897.inp" -scrdir="/scratch/3505056.1.iqtc09.q/" mem=8GB nprocshared=16 #p b3lyp/gen scrf=(smd,solvent=toluene) nosymm empiricaldispersion=gd3 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,25=1,30=1,70=32201,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,6=6,38=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= 1.02D-06 NBF= 1102 NBsUse= 1092 1.00D-06 EigRej= 8.52D-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 -0.0307416827 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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;/rA:36nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNCuC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;/rC:-3.8773,-5.3653,-.0892;-2.5095,-5.4266,.1043;-1.7478,-4.2347,.1031;-2.4511,-3.0279,-.1024;-4.4928,-4.1146,-.283;-.3248,-4.1818,.2939;-1.7475,-1.7787,-.1171;-.3486,-1.7517,.0708;.3452,-2.9922,.2793;.2757,-.4826,.0469;1.35,-.4108,.1901;-.4881,.6521,-.1563;-1.8791,.5272,-.3321;.2102,-5.1133,.4523;-4.4852,-6.2632,-.0944;-2.0122,-6.3803,.2572;-5.5631,-4.0249,-.4363;1.4208,-2.964,.4265;-.0364,1.6375,-.1789;-2.5123,1.3938,-.4899;-2.4875,-.6553,-.3125;-3.7967,-2.9809,-.2876;-4.468,-1.0738,-.4952;-6.0226,-.1173,-.7093;-7.0713,.5406,-.8275;-8.2637,1.2763,-.9548;-8.7236,1.684,-2.2335;-9.0177,1.6195,.1972;-9.9,2.4112,-2.3485;-8.1439,1.4206,-3.1125;-10.1945,2.3433,.0665;-8.6624,1.3061,1.1737;-10.637,2.7406,-1.2026;-10.2499,2.7242,-3.3275;-10.7718,2.6024,.9489;-11.5585,3.3075,-1.2992;/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)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3 0.000000 1.382742 0.000000 2.418693 1.414559 0.000000 2.738177 2.408291 1.411763 0.000000 1.407442 2.409344 2.774614 2.319878 0.000000 3.763982 2.521615 1.436677 2.451395 4.208232 0.000000 4.171425 3.733243 2.465825 1.433836 3.608380 2.822671 0.000000 5.053275 4.263323 2.850272 2.465607 4.783554 2.440420 1.411665 0.000000 4.857667 3.755856 2.440375 2.822469 4.998206 1.365333 2.451355 1.436628 0.000000 6.411457 5.674877 4.263311 3.733139 6.003169 3.755736 2.408295 1.414536 2.521364 0.000000 7.207654 6.329470 4.922015 4.624226 6.933971 4.127492 3.399995 2.167394 2.771557 1.086228 0.000000 6.906529 6.411292 5.053162 4.171171 6.226878 4.857496 2.737918 2.418477 3.763672 1.382774 2.151356 0.000000 6.226859 6.003001 4.783527 3.608182 5.327251 4.998184 2.319645 2.774505 4.208060 2.409597 3.402862 1.407576 0.000000 4.130837 2.759683 2.174287 3.426189 4.863729 1.085881 3.908484 3.429078 2.132427 4.648941 4.845843 5.839347 6.065958 0.000000 1.084347 2.154703 3.412838 3.821618 2.156954 4.668203 5.254202 6.123132 5.845693 7.490110 8.269338 7.987610 7.277240 4.864933 0.000000 2.151351 1.086283 2.167287 3.399972 3.402676 2.771668 4.624322 4.922004 4.127569 6.329403 6.851570 7.207462 6.933814 2.565588 2.500561 0.000000 2.181528 3.403121 3.858929 3.284805 1.084921 5.291224 4.439177 5.710987 6.040409 6.846356 7.825935 6.907097 5.857012 5.941749 2.507709 4.317023 0.000000 5.839660 4.649247 3.429134 3.908328 6.066065 2.132511 3.426083 2.174155 1.085929 2.759129 2.565118 4.130302 4.863415 2.466970 6.785042 4.846143 7.116458 0.000000 7.987467 7.489870 6.122961 5.253818 7.277062 5.845543 3.821233 3.412660 4.667981 2.154780 2.500762 1.084234 2.156734 6.784761 9.067519 8.269107 7.916621 4.864528 0.000000 6.907274 6.846320 5.711081 4.439161 5.857272 6.040418 3.284666 3.858763 5.291002 3.403179 4.316967 2.181443 1.084857 7.116378 7.917050 7.825900 6.218805 5.941318 2.507137 0.000000 4.915882 4.789578 3.678599 2.382228 3.998546 4.181044 1.359409 2.433923 3.719703 2.791821 3.878038 2.394006 1.329985 5.266574 5.957121 5.772842 4.563859 4.599033 3.358942 2.056941 0.000000 2.394034 2.791434 2.433664 1.359131 1.330290 3.719443 2.381969 3.678154 4.180575 4.789339 5.772570 4.915544 3.998258 4.598889 3.359313 3.877711 2.057214 5.266148 5.956591 4.563900 2.668910 0.000000 4.350945 4.810592 4.212868 2.835600 3.048202 5.239035 2.835656 4.212935 5.238983 4.810970 5.895602 4.351187 3.048322 6.253012 5.204867 5.895300 3.148286 6.252946 5.204776 3.148695 2.032403 2.032378 0.000000 5.703466 6.418223 5.990624 4.647199 4.301227 7.070485 4.624746 5.956037 7.056388 6.354040 7.433102 5.615033 4.210309 8.072049 6.365119 7.499493 3.944075 8.049733 6.260583 3.828091 3.597755 3.651445 1.837906 0.000000 6.754772 7.568760 7.211742 5.882753 5.349355 8.311040 5.850411 7.159340 8.289217 7.469243 8.535776 6.618276 5.215847 9.307242 7.315544 8.641102 4.824087 9.272009 7.149362 4.650492 4.765124 4.838947 3.081275 1.243569 0.000000 8.006275 8.897232 8.599196 7.282770 6.612989 9.714646 7.245368 8.536276 9.687929 8.775919 9.827481 7.841313 6.458460 10.705722 8.477072 9.958467 5.971991 10.661882 8.271602 5.771346 6.124288 6.206620 4.487922 2.650341 1.406797 0.000000 8.819236 9.728422 9.442106 8.129525 7.438278 10.551552 8.070727 9.341024 10.508374 9.533188 10.570728 8.555899 7.197319 11.542543 9.257369 10.783258 6.768417 11.471199 8.926956 6.457969 6.931911 7.058515 5.360809 3.586509 2.452398 1.418714 0.000000 8.677207 9.592365 9.334460 8.050417 7.320174 10.451346 8.031404 9.302379 10.437425 9.529343 10.564666 8.591583 7.241126 11.425856 9.097567 10.633725 6.647954 11.402776 8.989187 6.545551 6.933822 6.975498 5.332324 3.578918 2.450022 1.419002 2.449207 0.000000 10.092179 11.048397 10.799850 9.492928 8.722927 11.921978 9.433905 10.696342 11.877184 10.846953 11.873132 9.822643 8.482384 12.910402 10.471210 12.095266 7.993070 12.835625 10.128964 7.685598 8.276071 8.400722 6.714711 4.910593 3.716710 2.430630 1.387754 2.808101 0.000000 8.566992 9.432835 9.123173 7.826752 7.209315 10.204283 7.753830 8.997921 10.150971 9.191968 10.217372 8.242581 6.912022 11.188822 9.029730 10.478770 6.593680 11.100950 8.624552 6.212365 6.644029 6.800808 5.156045 3.555237 2.673140 2.165763 1.085434 3.428826 2.156161 0.000000 9.967641 10.928482 10.705947 9.425425 8.621778 11.833763 9.400883 10.663465 11.815174 10.844790 11.869085 9.855113 8.520747 12.806503 10.329246 11.961815 7.890293 12.775392 10.185482 7.760636 8.278403 8.330881 6.692162 4.905145 3.715263 2.431008 2.808540 1.387681 2.433814 3.893875 0.000000 8.306628 9.183205 8.925123 7.680657 6.992219 10.020258 7.681036 8.926635 10.020604 9.184622 10.206020 8.307532 6.991961 10.975050 8.737928 10.205107 6.373195 10.975512 8.737626 6.371750 6.647144 6.647439 5.103165 3.541196 2.668809 2.165789 3.428629 1.085428 3.893424 4.318952 2.156145 0.000000 10.613214 11.596050 11.374440 10.074526 9.251519 12.509996 10.031279 11.298362 12.476821 11.447105 12.472334 10.414244 9.075141 13.493865 10.960934 12.637550 8.491460 13.438239 10.706837 8.266374 8.873449 8.964520 7.287490 5.450060 4.206534 2.799739 2.416594 2.416275 1.401631 3.406694 1.401593 3.406471 0.000000 10.795284 11.752764 11.510071 10.213255 9.443628 12.621992 10.142728 11.384995 12.567590 11.509055 12.520402 10.471079 9.158081 13.606151 11.156110 12.790628 8.710723 13.514925 10.742900 8.348259 8.986984 9.134180 7.475183 5.727018 4.595820 3.416339 2.146727 3.893835 1.085785 2.486182 3.415779 4.979189 2.159891 0.000000 10.587556 11.551787 11.353110 10.101473 9.276897 12.473679 10.088047 11.330092 12.463383 11.505485 12.513690 10.525149 9.221049 13.430644 10.918260 12.565652 8.542289 13.413266 10.837451 8.470555 8.990674 9.019620 7.438949 5.718445 4.593501 3.416668 3.894330 2.146599 3.416023 4.979692 1.085836 2.486055 2.160198 4.309860 0.000000 11.648335 12.654623 12.453967 11.158649 10.297771 13.594956 11.114117 12.374724 13.560140 12.498965 13.515671 11.441639 10.117156 14.576693 11.961688 13.689628 9.510761 14.517963 11.696232 9.281787 9.947851 10.040560 8.373672 6.536271 5.292750 3.885954 3.397795 3.397650 2.157525 4.302103 2.157661 4.302153 1.086216 2.483269 2.483979 0.000000 0.5315116 0.1007355 0.0873365 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 -2502.93190664668 -2507.91889375970 -4.986987113019 -2497.49678259460 10.422111165093 -2513.81351791045 -16.316735315848 -2510.37028230295 3.443235607497 -2520.00817712645 -9.637894823495 -2519.44260612725 0.565570999198 -2520.01930473293 -0.576698605681 -2520.11158017657 -0.092275443639 -2520.14797886806 -0.036398691494 -2520.24059032024 -0.092611452181 -2520.24083063946 -0.000240319217 -2520.24153116217 -0.000700522708 -2520.24172986396 -0.000198701793 -2520.24184058038 -0.000110716422 -2520.24186136460 -0.000020784215 -2520.24186706349 -0.000005698888 -2520.24186865724 -0.000001593753 -2520.24186887388 -0.000000216641 -2520.24186897402 -0.000000100135 -2520.24186918168 -0.000000207663 -2520.24186922618 -0.000000044505 -2520.24186933562 -0.000000109431 -2520.24186943723 -0.000000101611 -2520.24186951484 -0.000000077616 -2520.24186954507 -0.000000030228 -2520.24186954793 -0.000000002857 -2520.24186956097 -0.000000013039 -2520.24186956720 -0.000000006227 -2520.24186956769 -0.000000000497 -2520.24186956729 0.000000000407 -2520.24186956896 -0.000000001675 -2520.24186957003 -0.000000001074 -2520.24186957 33 0.7664 2.512606294744e+03 -9.962339373811e+03 2.919763614101e+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-06 within 128 cycles. Requested convergence on MAX density matrix=1.00D-04. Requested convergence on energy=1.00D-04. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7664 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 0.00306 -0.00039 0.00070 -0.00275 0.00007 0.00013 -0.00291 0.00090 0.00016 -0.00043 0.00009 0.00315 -0.00034 0.00012 0.00024 0.00008 0.00107 0.00014 0.00027 0.00108 0.07512 0.06640 0.06158 -0.00383 0.00656 -0.00945 0.00571 0.00571 -0.00667 -0.00122 -0.00667 -0.00122 0.00811 0.00047 0.00047 -0.00169 3.43860 -0.44180 0.78164 -3.09164 0.08156 0.14367 -3.27045 1.01702 0.17962 -0.48168 0.39242 3.54619 -0.38423 0.53671 1.05986 0.36544 4.77698 0.61216 1.19302 4.84104 24.27247 21.45556 73.04383 -4.30274 7.37043 -10.62058 6.41649 6.41670 -7.49298 -5.44240 -7.50244 -5.44646 9.11437 2.12064 2.12081 -7.56098 1.22698 -0.15765 0.27891 -1.10318 0.02910 0.05126 -1.16698 0.36290 0.06409 -0.17188 0.14003 1.26537 -0.13710 0.19151 0.37818 0.13040 1.70455 0.21843 0.42570 1.72740 8.66102 7.65588 26.06385 -1.53532 2.62995 -3.78969 2.28956 2.28964 -2.67368 -1.94198 -2.67706 -1.94343 3.25223 0.75670 0.75676 -2.69795 1.14699 -0.14737 0.26073 -1.03126 0.02720 0.04792 -1.09091 0.33924 0.05991 -0.16067 0.13090 1.18288 -0.12817 0.17903 0.35353 0.12190 1.59343 0.20419 0.39795 1.61480 8.09642 7.15681 24.36480 -1.43524 2.45851 -3.54265 2.14031 2.14038 -2.49939 -1.81539 -2.50254 -1.81674 3.04023 0.70737 0.70743 -2.52207 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 -0.003418 0.001547 0.000362 0.009188 -0.002290 0.001376 0.005503 0.005531 0.001009 0.004173 0.000880 0.006470 0.006871 0.000279 -0.000653 -0.000053 -0.000741 0.000843 0.000830 0.000300 0.140378 -0.031763 1.194417 0.025966 -0.024882 0.002264 -0.008051 -0.011560 0.005987 -0.001887 0.004879 -0.002981 -0.012216 0.000733 0.000276 0.006720 0.005677 0.003408 0.001918 0.000189 0.013991 -0.000499 0.004431 -0.003184 0.000032 0.001191 -0.000257 -0.004224 0.005590 0.000199 0.001697 0.000660 0.004280 -0.000355 0.000252 0.003350 -0.080897 0.085267 1.277232 0.062234 0.158595 0.000193 0.054843 0.058970 -0.024290 -0.002529 -0.023679 -0.002361 0.082873 -0.001178 -0.001089 0.002413 -0.002259 -0.004955 -0.002280 -0.009377 -0.011702 -0.000877 -0.009934 -0.002347 -0.001041 -0.005364 -0.000623 -0.002246 -0.012461 -0.000477 -0.001045 -0.000606 -0.003539 -0.000488 -0.001082 -0.003649 -0.059481 -0.053504 -2.471649 -0.088200 -0.133712 -0.002457 -0.046792 -0.047410 0.018303 0.004416 0.018799 0.005342 -0.070657 0.000445 0.000813 -0.009133 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 -0.003422 -0.001128 -0.004079 -0.003086 0.003040 -0.001067 -0.006117 -0.001266 -0.001411 0.000308 0.000093 0.002579 0.009117 -0.000702 0.000284 -0.000460 0.003090 -0.000371 0.001197 0.003646 0.015170 -0.082450 -0.022643 0.061893 0.168922 -0.003869 0.065325 0.063330 -0.027927 -0.000003 -0.028169 0.000181 0.090502 -0.001602 -0.001539 -0.004392 0.000214 0.001015 0.000644 0.002832 0.001030 0.000382 0.002694 0.001145 0.000418 0.001267 0.000196 0.001042 0.002080 0.000161 0.000032 0.000113 0.000131 0.000207 0.000137 0.000073 0.023813 0.010166 0.403662 0.012669 0.005549 -0.000237 0.008553 0.006100 -0.003458 -0.003100 -0.001309 0.001474 0.009826 -0.000975 0.000833 0.001846 -0.001282 -0.000885 -0.000820 -0.001153 -0.001679 -0.000172 -0.002461 -0.000106 -0.000314 -0.000510 -0.000019 0.000525 -0.000121 -0.000153 -0.000178 -0.000164 -0.000116 -0.000063 0.000032 -0.000158 0.003487 -0.022590 -0.202024 0.005336 0.007439 -0.001690 0.011829 0.012352 -0.003848 0.001400 -0.005254 -0.001516 0.015318 0.000299 -0.000825 -0.000195 0.9409 0.3256 0.093 -0.1322 0.1003 0.9861 -0.3117 0.9402 -0.1374 -0.0046 -0.0024 0.007 -0.615 -0.325 0.939 -0.219 -0.116 0.335 -0.205 -0.108 0.313 1 C 13 -0.1351 0.0841 0.9873 0.8859 0.4565 0.0823 -0.4438 0.8857 -0.1361 -0.0052 0.0011 0.0041 -0.694 0.142 0.551 -0.247 0.051 0.197 -0.231 0.047 0.184 2 C 13 0.7663 0.641 0.0438 -0.1193 0.0749 0.99 -0.6314 0.7638 -0.1339 -0.003 -0.0024 0.0054 -0.404 -0.325 0.729 -0.144 -0.116 0.26 -0.135 -0.108 0.243 3 C 13 -0.1353 0.0719 0.9882 0.3033 0.9525 -0.0278 0.9432 -0.296 0.1507 -0.0098 -8.0E-4 0.0106 -1.322 -0.102 1.424 -0.472 -0.036 0.508 -0.441 -0.034 0.475 4 C 13 -0.13 0.0791 0.9884 0.9762 -0.164 0.1415 0.1733 0.9833 -0.0559 -0.012 -0.0027 0.0146 -1.606 -0.356 1.962 -0.573 -0.127 0.7 -0.536 -0.119 0.655 5 C 13 0.4146 0.9098 -0.0175 -0.1274 0.0771 0.9888 0.901 -0.4078 0.1479 -0.001 -9.0E-4 0.0019 -0.132 -0.126 0.258 -0.047 -0.045 0.092 -0.044 -0.042 0.086 6 C 13 -0.1229 0.1118 0.9861 0.6754 0.7374 5.0E-4 0.7271 -0.6661 0.1662 -0.0105 -0.0012 0.0117 -1.416 -0.157 1.573 -0.505 -0.056 0.561 -0.472 -0.053 0.525 7 C 13 0.1487 0.9868 -0.0646 -0.1276 0.084 0.9883 0.9806 -0.1387 0.1384 -0.0034 -0.0025 0.0059 -0.452 -0.336 0.788 -0.161 -0.12 0.281 -0.151 -0.112 0.263 8 C 13 -0.0833 0.1648 0.9828 0.59 0.803 -0.0846 0.8031 -0.5728 0.1641 -0.0011 -0.001 0.0021 -0.152 -0.13 0.282 -0.054 -0.047 0.101 -0.051 -0.043 0.094 9 C 13 -0.131 0.0804 0.9881 -0.0651 0.9939 -0.0895 0.9892 0.076 0.125 -0.0056 0.0012 0.0044 -0.748 0.163 0.585 -0.267 0.058 0.209 -0.249 0.054 0.195 10 C 13 -0.1309 0.0776 0.9883 -0.0661 0.994 -0.0868 0.9892 0.0767 0.125 -7.0E-4 -3.0E-4 9.0E-4 -0.347 -0.14 0.487 -0.124 -0.05 0.174 -0.116 -0.047 0.162 11 H 1 -0.2111 0.9711 -0.1114 -0.1407 0.0826 0.9866 0.9673 0.2239 0.1192 -0.0048 -0.0024 0.0072 -0.65 -0.315 0.966 -0.232 -0.113 0.345 -0.217 -0.105 0.322 12 C 13 -0.1399 0.076 0.9872 -0.6653 0.7313 -0.1506 0.7334 0.6778 0.0517 -0.0128 -0.0027 0.0154 -1.713 -0.36 2.073 -0.611 -0.128 0.74 -0.571 -0.12 0.691 13 C 13 -0.1029 0.1114 0.9884 0.6879 0.7257 -0.0102 0.7185 -0.6789 0.1513 -5.0E-4 -5.0E-4 0.001 -0.273 -0.248 0.52 -0.097 -0.088 0.186 -0.091 -0.083 0.174 14 H 1 -0.1302 0.0771 0.9885 0.9846 -0.1074 0.1381 0.1168 0.9912 -0.0619 -0.0011 -7.0E-4 0.0017 -0.567 -0.362 0.929 -0.202 -0.129 0.332 -0.189 -0.121 0.31 15 H 1 -0.1298 0.0794 0.9884 0.8889 0.451 0.0805 -0.4394 0.889 -0.1291 -6.0E-4 -3.0E-4 9.0E-4 -0.339 -0.147 0.486 -0.121 -0.053 0.173 -0.113 -0.049 0.162 16 H 1 -0.1095 0.0579 0.9923 0.8963 -0.4258 0.1237 0.4296 0.903 -0.0052 -0.0036 -0.0022 0.0058 -1.9 -1.169 3.069 -0.678 -0.417 1.095 -0.634 -0.39 1.024 17 H 1 -0.125 0.0928 0.9878 0.2815 0.958 -0.0543 0.9514 -0.2713 0.1459 -5.0E-4 -5.0E-4 0.001 -0.278 -0.246 0.523 -0.099 -0.088 0.187 -0.093 -0.082 0.175 18 H 1 -0.1237 0.0862 0.9886 -0.6063 0.7821 -0.1441 0.7856 0.6172 0.0445 -0.0011 -7.0E-4 0.0018 -0.585 -0.364 0.949 -0.209 -0.13 0.339 -0.195 -0.121 0.317 19 H 1 -0.0744 0.0611 0.9954 0.8292 -0.5507 0.0958 0.554 0.8325 -0.0096 -0.0037 -0.0021 0.0058 -1.955 -1.127 3.083 -0.698 -0.402 1.1 -0.652 -0.376 1.028 20 H 1 -0.0579 0.9941 -0.0922 -0.1226 0.0846 0.9888 0.9908 0.0686 0.117 -0.0821 -0.0621 0.1442 -3.167 -2.396 5.563 -1.13 -0.855 1.985 -1.056 -0.799 1.856 21 N 14 0.8818 0.4657 0.0743 -0.1273 0.0833 0.9884 -0.4541 0.881 -0.1328 -0.0745 -0.0567 0.1312 -2.871 -2.187 5.059 -1.025 -0.781 1.805 -0.958 -0.73 1.687 22 N 14 -0.1074 0.0521 0.9928 0.8598 0.5063 0.0664 -0.4993 0.8608 -0.0992 -2.5259 1.2123 1.3136 -357.624 171.636 185.988 -127.609 61.244 66.365 -119.29 57.252 62.039 23 Cu 63 -0.1154 0.0121 0.9932 0.7909 -0.6039 0.0992 0.601 0.797 0.0601 -0.0896 -0.0197 0.1093 -12.024 -2.644 14.668 -4.291 -0.943 5.234 -4.011 -0.882 4.893 24 C 13 -0.1071 0.0365 0.9936 0.8528 -0.5104 0.1107 0.5112 0.8592 0.0235 -0.134 -0.1253 0.2593 -17.986 -16.809 34.795 -6.418 -5.998 12.416 -6.0 -5.607 11.606 25 C 13 0.3989 0.6193 0.6762 -0.489 -0.4802 0.7282 0.7758 -0.6211 0.1113 -0.0041 -0.0012 0.0053 -0.556 -0.159 0.715 -0.198 -0.057 0.255 -0.186 -0.053 0.238 26 C 13 0.7391 -0.4005 -0.5416 0.4158 -0.3613 0.8346 0.53 0.842 0.1005 -0.0497 -0.0477 0.0974 -6.671 -6.394 13.066 -2.381 -2.282 4.662 -2.225 -2.133 4.358 27 C 13 0.5871 -0.4206 0.6917 -0.6336 0.2931 0.716 0.5039 0.8586 0.0944 -0.0497 -0.0478 0.0975 -6.675 -6.408 13.083 -2.382 -2.286 4.668 -2.227 -2.137 4.364 28 C 13 0.5109 0.8555 0.0848 0.1601 -0.1916 0.9683 0.8446 -0.4811 -0.2349 -0.0413 0.0185 0.0229 -5.549 2.481 3.067 -1.98 0.885 1.094 -1.851 0.828 1.023 29 C 13 0.739 -0.5518 0.3866 0.5655 0.8199 0.0891 -0.3662 0.1528 0.9179 -0.0035 -0.0024 0.0059 -1.871 -1.269 3.14 -0.668 -0.453 1.121 -0.624 -0.423 1.047 30 H 1 0.5196 0.8501 0.0855 -0.3874 0.1453 0.9104 0.7615 -0.5061 0.4048 -0.0414 0.0185 0.0229 -5.559 2.485 3.074 -1.983 0.887 1.097 -1.854 0.829 1.025 31 C 13 0.8643 -0.4509 -0.2226 0.4773 0.8751 0.0805 0.1585 -0.1758 0.9716 -0.0035 -0.0024 0.0059 -1.844 -1.281 3.125 -0.658 -0.457 1.115 -0.615 -0.427 1.042 32 H 1 -0.1216 -0.0271 0.9922 0.8483 -0.5219 0.0897 0.5154 0.8526 0.0864 -0.0723 -0.0669 0.1391 -9.699 -8.972 18.671 -3.461 -3.201 6.662 -3.235 -2.993 6.228 33 C 13 0.5136 0.8527 0.0962 0.3821 -0.3276 0.8641 0.7683 -0.407 -0.494 -0.0021 -1.0E-4 0.0022 -1.125 -0.053 1.178 -0.402 -0.019 0.42 -0.375 -0.018 0.393 34 H 1 0.5162 0.8514 0.0931 -0.5825 0.2692 0.767 0.6279 -0.4501 0.6349 -0.0021 -1.0E-4 0.0022 -1.127 -0.058 1.185 -0.402 -0.021 0.423 -0.376 -0.019 0.395 35 H 1 PT81881.500S Mon Jan 19 17:19:32 2026 -14.42194 -14.42189 -10.29367 -10.29325 -10.29087 -10.29068 -10.26715 -10.26710 -10.26383 -10.26375 -10.25254 -10.25246 -10.25178 -10.24944 -10.24874 -10.23174 -10.23168 -10.23066 -10.22801 -10.22245 -10.22243 -10.21068 -4.42460 -2.93033 -2.92604 -2.89303 -1.05058 -1.02319 -0.92318 -0.91101 -0.88158 -0.87817 -0.83129 -0.82290 -0.81916 -0.79710 -0.76743 -0.73179 -0.72127 -0.71348 -0.67899 -0.67005 -0.65367 -0.62779 -0.61618 -0.59075 -0.58551 -0.55818 -0.55618 -0.54470 -0.53043 -0.51520 -0.50589 -0.50578 -0.50566 -0.49511 -0.49464 -0.48172 -0.47716 -0.47310 -0.47013 -0.46003 -0.45032 -0.43380 -0.43352 -0.42599 -0.42088 -0.40699 -0.40515 -0.39786 -0.39364 -0.39264 -0.37374 -0.37300 -0.36782 -0.36618 -0.34354 -0.33750 -0.31978 -0.31368 -0.30818 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32.86151 32.93134 -15.7772 -8.0758 -1.1084 17.7586 -2.2041 -66.7526 -132.0264 0.2086 13.1396 -5.2014 64.7903 0.2418 -65.0320 0.2086 13.1396 -5.2014 545.9591 92.4201 146.6913 356.2804 334.2905 -61.4496 530.9712 167.9395 53.6260 32.4877 -13183.0064 -4171.5762 -653.8332 -2624.0278 -185.0283 1342.5075 163.0488 -1185.6102 186.3870 -3773.5927 -3800.4976 -1165.4612 -310.8299 -328.9435 -25.7559 GINC-G1NODER2 ROOT 19-Jan-2026 0 Title Card Required 1 2 Version=ES64L-G09RevD.01 HF=-2520.2418696 S2=0.766399 S2-1=0. 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