Gaussian 09 15-Apr-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 43 43 (5D, 7F) Aug-CC-pVTZ RB3LYP Aug-CC-pVTZ SP #p b3lyp/aug-cc-pvtz empiricaldispersion=gd3bj scf=(xqc,conver=5) scrf=(smd,solvent=n,n-dimethylformamide) nosymm Int=Grid=UltraFine 362.2131127999998 -1 1 AuxInfo=1/0/N:8,6,12,11,13,10,14,3,9,2,4,1,7,5;33,39,34,38,27,36,32,35,28,29,30,31,37/E:(4,5)(6,7);(1,2)(3,4)(10,11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1;1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,13.1/rA:43nFCC3C3OCO1C3C3C3C3C3C3C3HHHHHHHHHHHHC3CFFFC3C3C3C3C2N1C3C3HHHH/rB:s1;s2;s3;s4;s5;s4;s3;s2;s9;s10;s11;s12;s9s13;s2;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;;s26;s27;s28;s28;s28;s27;s32;s33;s34;s35;s36;s35;s32s38;s33;s34;s38;s39;/rC:-1.4194,-1.7203,1.5097;-.4105,-.8489,.897;.0324,.1742,1.8916;1.0363,-.2772,2.8518;1.4126,.6856,3.736;2.3627,.2903,4.7358;1.5524,-1.3974,2.8628;-.5135,1.4366,1.9449;-1.0017,-.3049,-.377;-.1664,-.1085,-1.4844;-.67,.4452,-2.664;-2.0201,.8001,-2.7509;-2.8602,.5974,-1.6518;-2.3537,.0505,-.4698;.4097,-1.5321,.6744;3.3374,.0798,4.2849;2.0158,-.5921,5.277;2.4446,1.1397,5.415;-1.1007,1.8087,1.1151;-.086,2.1789,2.604;.8823,-.3868,-1.4192;-.0112,.5925,-3.515;-2.4147,1.2266,-3.6686;-3.9104,.8684,-1.7114;-3.0091,-.1006,.381;-2.9529,.7253,2.6145;-2.4762,1.4609,3.2512;-2.9936,2.8049,3.0398;-4.0915,3.1783,3.8363;-2.0952,3.8261,3.269;-3.4415,2.9859,1.7579;-1.9387,1.015,4.4905;-1.6807,-.3791,4.656;-1.045,-.8747,5.7776;-.6442,-.0028,6.8147;.0305,-.5027,7.9571;.5942,-.9136,8.8961;-.9144,1.3802,6.6867;-1.543,1.8734,5.56;-1.9796,-1.0612,3.8679;-.8455,-1.9385,5.8644;-.6206,2.0575,7.483;-1.7241,2.9403,5.4946; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3380098.1.iqtc06.q/Gau-27131.inp" -scrdir="/scratch/3380098.1.iqtc06.q/" nprocshared=16 mem=200GB #p b3lyp/aug-cc-pvtz empiricaldispersion=gd3bj scf=(xqc,conver=5) scrf 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,70=32201,72=148,74=-5,75=-5,124=41/1,2,3 4//1 5/5=2,6=5,8=3,13=1,38=5,53=148/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 carbanion addition step 3 TS 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 37 38 39 40 41 42 43 19 12 12 12 16 12 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 12 19 19 19 12 12 12 12 12 14 12 12 1 1 1 1 18.9984033 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 0 0 0 0 2 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) 0.10000e-02 0.10000e-05 F 43 1.00e+00 60 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=141 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= 1610 RedAO= T EigKep= 1.05D-06 NBF= 1610 NBsUse= 1599 1.00D-06 EigRej= 9.36D-07 NBFU= 1599 Grimme-D3(BJ) -0.1005671292 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection n,n-DiMethylFormamide 37.219000 2.046330 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 0 0 0 0 0 0 0 362.2131127999998 AuxInfo=1/0/N:8,6,12,11,13,10,14,3,9,2,4,1,7,5;33,39,34,38,27,36,32,35,28,29,30,31,37/E:(4,5)(6,7);(1,2)(3,4)(10,11,12)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1;1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,13.1/rA:43nFCC3C3OCO1C3C3C3C3C3C3C3HHHHHHHHHHHHC3CFFFC3C3C3C3C2N1C3C3HHHH/rB:s1;s2;s3;s4;s5;s4;s3;s2;s9;s10;s11;s12;s9s13;s2;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;;s26;s27;s28;s28;s28;s27;s32;s33;s34;s35;s36;s35;s32s38;s33;s34;s38;s39;/rC:-1.4194,-1.7203,1.5098;-.4105,-.8489,.897;.0324,.1742,1.8916;1.0363,-.2772,2.8518;1.4126,.6856,3.736;2.3627,.2903,4.7358;1.5524,-1.3974,2.8628;-.5136,1.4366,1.9449;-1.0017,-.3049,-.377;-.1664,-.1085,-1.4844;-.6699,.4452,-2.664;-2.0201,.8001,-2.7509;-2.8602,.5974,-1.6518;-2.3537,.0505,-.4698;.4097,-1.5321,.6744;3.3374,.0798,4.2849;2.0158,-.5921,5.277;2.4446,1.1397,5.415;-1.1007,1.8087,1.1151;-.086,2.179,2.604;.8824,-.3868,-1.4192;-.0112,.5925,-3.515;-2.4147,1.2266,-3.6686;-3.9104,.8684,-1.7114;-3.0091,-.1006,.381;-2.9529,.7253,2.6145;-2.4762,1.4609,3.2512;-2.9936,2.8049,3.0398;-4.0915,3.1783,3.8363;-2.0952,3.8261,3.269;-3.4415,2.9859,1.7579;-1.9387,1.015,4.4905;-1.6807,-.3791,4.656;-1.045,-.8747,5.7776;-.6441,-.0028,6.8147;.0305,-.5027,7.9571;.5942,-.9136,8.8961;-.9144,1.3802,6.6867;-1.543,1.8734,5.56;-1.9796,-1.0612,3.8679;-.8455,-1.9384,5.8644;-.6206,2.0575,7.483;-1.7241,2.9403,5.4946; 0.000000 1.467150 0.000000 2.417121 1.494015 0.000000 3.148585 2.498225 1.460626 0.000000 4.331791 3.706523 2.359718 1.360334 0.000000 5.362253 4.870814 3.678736 2.372982 1.434740 0.000000 3.281220 2.831695 2.392419 1.233449 2.262965 2.648231 0.000000 3.313005 2.516413 1.376493 2.482284 2.735361 4.168439 3.625305 0.000000 2.395350 1.506197 2.538833 3.818298 4.871051 6.149361 4.267790 2.943240 0.000000 3.623883 2.505752 3.393635 4.503022 5.511485 6.726533 4.849134 3.777315 1.400907 0.000000 4.761390 3.797698 4.617360 5.818635 6.734582 7.998599 6.235369 4.716910 2.429564 1.396978 0.000000 4.986607 4.314747 5.114433 6.472400 7.340067 8.690191 7.007565 4.972481 2.809499 2.421923 1.398711 0.000000 4.176419 3.819495 4.593638 6.019047 6.876942 8.256715 6.620540 4.375727 2.427502 2.789723 2.417601 1.398195 0.000000 2.815475 2.540198 3.359257 4.757258 5.681232 7.028448 5.334778 3.337359 1.400923 2.416356 2.793793 2.424219 1.397417 0.000000 2.019593 1.090504 2.129671 2.590054 3.911217 4.861128 2.472489 3.358618 2.145645 2.649328 4.027422 4.803728 4.542886 3.383773 0.000000 5.793826 5.136847 4.081616 2.734305 2.091174 1.094365 2.718598 4.705982 6.380409 6.752554 8.029900 8.872661 8.597761 7.415894 4.919914 0.000000 5.221664 5.013760 3.997788 2.634499 2.090731 1.091741 2.586821 4.649381 6.415345 7.121300 8.446833 9.092564 8.555606 7.247818 4.964637 1.783867 0.000000 6.193583 5.702503 4.377816 3.249805 2.022451 1.090618 3.707647 4.569524 6.892886 7.481809 8.686378 9.312968 8.852910 7.670724 5.809734 1.788174 1.789374 0.000000 3.565271 2.754397 2.135087 3.454539 3.800954 5.235458 4.513644 1.082483 2.589116 3.362416 4.040540 4.099821 3.495509 2.678251 3.692805 5.721299 5.727000 5.613032 0.000000 4.263723 3.490994 2.130882 2.711753 2.399415 3.755957 3.942314 1.080877 3.986835 4.685534 5.576644 5.858123 5.320658 4.372746 4.212057 4.353273 4.386486 3.922437 1.839484 0.000000 3.956661 2.692604 3.463914 4.275185 5.292229 6.366665 4.450473 4.073185 2.154681 1.087005 2.156647 3.406771 3.876725 3.400653 2.432809 6.227544 6.794630 7.174819 3.895543 4.869013 0.000000 5.707871 4.658616 5.422917 6.510693 7.390046 8.590816 6.861583 5.547559 3.410745 2.153790 1.086225 2.159309 3.404164 3.879998 4.716143 8.503779 9.100089 9.277700 4.909548 6.321785 2.479812 0.000000 6.040677 5.400814 6.165333 7.528973 8.352754 9.712532 8.079774 5.930381 3.895655 3.407042 2.159623 1.086157 2.159144 3.408726 5.869345 9.882271 10.146968 10.302034 4.994859 6.758354 4.304990 2.490496 0.000000 4.825229 4.690675 5.386085 6.826807 7.618578 9.014046 7.476674 5.022996 3.408495 3.876027 3.403993 2.158365 1.086319 2.152760 5.488031 9.439748 9.278606 9.552293 4.094883 5.913315 4.963024 4.304999 2.489145 0.000000 2.534678 2.752966 3.407106 4.743527 5.605862 6.926269 5.352437 3.322173 2.155470 3.400129 3.878371 3.405661 2.154443 1.084581 3.718029 7.453252 7.032970 7.524785 2.797620 4.322396 4.297265 4.964578 4.302808 2.475854 0.000000 3.090760 3.448376 3.120627 4.120027 4.507402 5.739694 4.986479 2.627695 3.717207 5.025999 5.757847 5.446430 4.269210 3.213588 4.490766 6.540184 5.789002 6.094831 2.617814 3.214419 5.675989 6.800156 6.325993 4.432989 2.381965 0.000000 3.777496 3.891573 3.130071 3.939308 3.994856 5.195093 4.954851 2.357747 4.296069 5.497639 6.267661 6.055584 4.993214 3.981181 4.891502 6.064118 5.338284 5.385096 2.564391 2.578288 6.042083 7.253397 6.924000 5.199604 3.310637 1.083408 0.000000 5.029595 4.961266 4.170836 5.076881 4.938677 6.155393 6.193309 3.036697 5.031246 6.078618 6.595535 6.204826 5.186740 4.507073 5.998988 7.004083 6.452836 6.163435 2.877533 3.005968 6.715132 7.533607 6.915831 5.212040 3.938509 2.123122 1.455597 0.000000 6.045632 6.197394 5.460199 6.261361 6.043117 7.127866 7.330706 4.405998 6.279489 7.383750 7.837797 7.303318 6.188423 5.598732 7.242062 8.061675 7.320650 7.026313 4.269219 4.308338 8.066611 8.796445 7.933727 6.012153 4.884889 2.967636 2.429236 1.406891 0.000000 5.857820 5.506354 4.445267 5.178542 4.731303 5.875833 6.383970 3.156626 5.617338 6.465007 6.975847 6.738117 5.935000 5.319832 6.458893 6.676751 6.360263 5.694856 3.114222 2.681819 6.970916 7.798859 7.415497 6.070270 4.959350 3.283188 2.395754 1.379283 2.174151 0.000000 5.128237 4.963218 4.471218 5.647577 5.724219 7.058513 6.736002 3.317839 4.619498 5.551038 5.804281 5.208413 4.203433 3.842205 6.034782 7.796429 7.414118 7.171411 2.697862 3.553407 6.337566 6.730437 5.796185 4.091443 3.407267 2.466410 2.342527 1.369958 2.186187 2.191369 0.000000 4.078774 4.326980 3.368500 3.633998 3.450957 4.368894 4.544997 2.947735 5.129644 6.332697 7.288450 7.245093 6.225053 5.070194 5.154212 5.362261 4.340486 4.481444 3.567370 2.889008 6.696922 8.245138 8.175709 6.509505 4.390719 2.152180 1.422567 2.534012 3.121336 3.069035 3.689218 0.000000 3.430135 3.995501 3.298925 3.263075 3.398318 4.099205 3.834746 3.465454 5.079171 6.330144 7.435268 7.507866 6.490956 5.187557 4.642468 5.052664 3.754399 4.461019 4.202544 3.646580 6.593777 8.396213 8.509731 6.860932 4.485269 2.646832 2.447866 3.804465 4.374878 4.447416 4.777347 1.427412 0.000000 4.366860 4.921700 4.166747 3.639921 3.555592 3.748969 3.938954 4.507111 6.181080 7.354934 8.552338 8.745893 7.788243 6.449616 5.347050 4.726968 3.114346 4.045491 5.379844 4.507300 7.466385 9.464303 9.773484 8.205757 5.794793 4.025503 3.726378 4.983149 5.429255 5.430748 6.066740 2.454795 1.381165 0.000000 5.629666 5.982438 4.972537 4.313242 3.765971 3.667258 4.731490 5.079779 7.206962 8.313512 9.489303 9.697368 8.772231 7.482551 6.415058 4.717960 3.128464 3.578327 5.998001 4.775090 8.383052 10.366180 10.702584 9.171853 6.855282 4.847872 4.265854 5.258611 5.556535 5.416453 6.506089 2.848439 2.424062 1.412963 0.000000 6.719624 7.082344 6.103173 5.208358 4.597810 4.055192 5.391507 6.340641 8.400170 9.451789 10.686291 10.980170 10.094394 8.775105 7.364905 4.975890 3.336519 3.871284 7.309980 5.988334 9.415690 11.524338 12.005251 10.530535 8.173024 6.241142 5.681990 6.653205 6.893639 6.725695 7.915536 4.265957 3.720349 2.458781 1.417795 0.000000 7.698272 8.062210 7.110700 6.093801 5.463863 4.678137 6.127998 7.420925 9.429142 10.439417 11.708114 12.059201 11.201486 9.866037 8.247012 5.456622 3.901547 4.444929 8.415957 7.043918 10.332808 12.516790 13.095992 11.661372 9.281786 7.397708 6.850609 7.809985 8.018851 7.833374 9.080067 5.435468 4.841431 3.523322 2.587534 1.169754 0.000000 6.055513 6.224454 5.034330 4.610786 3.821562 3.966520 5.331292 4.759099 7.262525 8.339268 9.400542 9.519907 8.598235 7.419914 6.810546 5.053450 3.803113 3.599682 5.591244 4.241804 8.488678 10.271897 10.464559 8.931279 6.807559 4.600799 3.774749 4.433150 4.631681 4.365487 5.766998 2.450707 2.793999 2.434779 1.414978 2.460061 3.524033 0.000000 5.416105 5.516944 4.338935 4.314198 3.670602 4.294141 5.249232 3.784092 6.347139 7.446225 8.392594 8.393493 7.441274 6.351216 6.267365 5.353564 4.338676 4.057084 4.467342 3.309672 7.726596 9.292062 9.292164 7.712874 5.733060 3.461469 2.524187 3.053376 3.342002 3.060461 4.392948 1.427310 2.431067 2.801306 2.429500 3.723964 4.844056 1.381294 0.000000 2.511818 3.366495 3.078973 3.277579 3.817773 4.629785 3.687558 3.476527 4.421287 5.730821 6.830070 6.875661 5.830347 4.493444 4.016117 5.453958 4.262511 5.177855 4.072698 3.959978 6.049755 7.817697 7.888077 6.211337 3.760446 2.389469 2.643443 4.081740 4.736515 4.925172 4.792519 2.167867 1.084226 2.134242 3.403968 4.590648 5.650564 3.878223 3.415454 0.000000 4.397737 5.104076 4.584470 3.921339 4.063839 4.066158 3.879698 5.183064 6.453586 7.603612 8.856984 9.116094 8.184268 6.808242 5.355105 4.905574 3.216362 4.527825 6.054984 5.306603 7.644935 9.750645 10.166507 8.640954 6.174663 4.700875 4.587352 5.923876 6.389951 6.444210 6.917535 3.435906 2.142271 1.085794 2.165695 2.684831 3.509154 3.419710 3.887084 2.458012 0.000000 7.112596 7.201821 5.936069 5.444646 4.478359 4.423741 6.164729 5.573818 8.216215 9.236444 10.274392 10.405422 9.517967 8.383190 7.765557 5.459294 4.340168 3.809681 6.390854 4.909675 9.353230 11.111858 11.325488 9.837425 7.797478 5.560267 4.659125 5.092319 5.157761 4.802105 6.449558 3.432079 3.879796 3.418485 2.166079 2.683812 3.507105 1.085833 2.140739 4.964018 4.317131 0.000000 6.139459 6.100925 4.870159 4.995686 4.244453 4.929512 6.039687 4.040635 6.747531 7.773543 8.596460 8.523877 7.605942 6.657386 6.913064 5.938381 5.149048 4.541644 4.566108 3.408586 8.103341 9.466726 9.347560 7.810220 6.086635 3.835510 2.790531 2.766879 2.900207 2.423912 4.112710 2.182003 3.424027 3.885307 3.401650 4.582257 5.638972 2.123892 1.084167 4.327028 4.971044 2.439501 0.000000 0.2779793 0.1349155 0.1040898 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= 1842 1845 1848 1848 1848 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1376.43460471402 -1376.12881952459 0.305785189430 -1377.02524649111 -0.896426966513 -1377.04733494719 -0.022088456082 -1377.05838617053 -0.011051223345 -1377.05940949842 -0.001023327882 -1377.05949295386 -0.000083455443 -1377.05950109981 -0.000008145947 -1377.05950209788 -0.000000998070 -1377.05950225261 -0.000000154730 -1377.05950226260 -0.000000009999 -1377.05950222332 0.000000039283 -1377.05950223263 -0.000000009305 -1377.05950223006 0.000000002568 -1377.05950222506 0.000000004995 -1377.05950222485 0.000000000210 -1377.05950222 16 1.368551814984e+03 -8.282721363975e+03 3.020627047559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 10707173 IEndB= 10707173 NGot= 26843545600 MDV= 26836397762 LenX= 26836397762 LenY= 26832842652 Requested convergence on RMS density matrix=1.00D-05 within 64 cycles. Requested convergence on MAX density matrix=1.00D-03. Requested convergence on energy=1.00D-03. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT251327.800S 2025-04-15T14:13:47.000 -19.09165 -14.31194 -10.40704 -10.28123 -10.24607 -10.21683 -10.20736 -10.19529 -10.18966 -10.18643 -10.18291 -10.18271 -10.18250 -10.17754 -10.17710 -10.17687 -10.17599 -10.17559 -10.16791 -10.16497 -10.16263 -10.15389 -1.28529 -1.20882 -1.19321 -1.16180 -1.08000 -0.98927 -0.90462 -0.85959 -0.85736 -0.80625 -0.79299 -0.75586 -0.74600 -0.74530 -0.73748 -0.70542 -0.67776 -0.66286 -0.61928 -0.60989 -0.60716 -0.60496 -0.57878 -0.57375 -0.56724 -0.54269 -0.53667 -0.52155 -0.51358 -0.50299 -0.48166 -0.47334 -0.46674 -0.46378 -0.45800 -0.45716 -0.45540 -0.44341 -0.43732 -0.43627 -0.43368 -0.43077 -0.41822 -0.41761 -0.41437 -0.41075 -0.40725 -0.39841 -0.39314 -0.38929 -0.38522 -0.38248 -0.37933 -0.37128 -0.36735 -0.35962 -0.34767 -0.34625 -0.34423 -0.34116 -0.33311 -0.32962 -0.32389 -0.29661 -0.28911 -0.26445 -0.25883 -0.25805 -0.25496 -0.24040 -0.17051 -0.04691 -0.01944 -0.01745 -0.01421 -0.00901 -0.00428 0.00071 0.00692 0.00985 0.01391 0.01720 0.02300 0.02430 0.02616 0.02826 0.02991 0.03216 0.03977 0.04284 0.04410 0.04769 0.04973 0.05254 0.05598 0.05804 0.06202 0.06310 0.06486 0.07042 0.07121 0.07228 0.07619 0.07689 0.07823 0.08153 0.08429 0.08481 0.08784 0.08898 0.08953 0.09187 0.09356 0.09409 0.09809 0.09976 0.10026 0.10220 0.10557 0.10807 0.11120 0.11195 0.11431 0.11483 0.11794 0.11936 0.12062 0.12207 0.12589 0.12747 0.12935 0.13423 0.13609 0.13811 0.13983 0.14164 0.14419 0.14563 0.14674 0.15228 0.15286 0.15598 0.15710 0.15854 0.16047 0.16225 0.16569 0.16759 0.16894 0.17134 0.17499 0.17660 0.17928 0.18116 0.18326 0.18555 0.18760 0.19005 0.19115 0.19168 0.19463 0.19590 0.19763 0.20027 0.20295 0.20392 0.20641 0.20842 0.20925 0.21142 0.21244 0.21566 0.21589 0.21660 0.21971 0.22237 0.22417 0.22595 0.22835 0.23106 0.23144 0.23214 0.23378 0.23554 0.23690 0.23973 0.24034 0.24281 0.24451 0.24681 0.24815 0.25006 0.25141 0.25365 0.25447 0.25555 0.26225 0.26277 0.26467 0.26734 0.26808 0.26997 0.27448 0.27552 0.27613 0.27889 0.28090 0.28209 0.28513 0.28584 0.28718 0.28826 0.29123 0.29363 0.29410 0.29695 0.29842 0.29936 0.30166 0.30310 0.30901 0.31041 0.31271 0.31411 0.31766 0.32140 0.32460 0.32624 0.32894 0.33095 0.33543 0.33793 0.34053 0.34244 0.34519 0.34670 0.35013 0.35158 0.35571 0.35746 0.35933 0.36028 0.36140 0.36440 0.36748 0.36858 0.37147 0.37234 0.37666 0.37895 0.37909 0.38148 0.38457 0.38954 0.38972 0.39134 0.39475 0.39754 0.40173 0.40347 0.40648 0.40743 0.40933 0.41068 0.41460 0.41574 0.41747 0.41882 0.42123 0.42558 0.42696 0.42970 0.43009 0.43280 0.43499 0.43826 0.43945 0.44367 0.44405 0.44592 0.44736 0.44865 0.45053 0.45091 0.45238 0.45506 0.45697 0.45726 0.46297 0.46442 0.46604 0.46926 0.47063 0.47236 0.47349 0.47804 0.47833 0.47864 0.48449 0.48515 0.48803 0.48847 0.49079 0.49526 0.49802 0.49909 0.50106 0.50431 0.50554 0.50838 0.50943 0.51071 0.51522 0.51678 0.52052 0.52323 0.52558 0.52759 0.53206 0.53398 0.53527 0.53843 0.54048 0.54396 0.54612 0.54882 0.55059 0.55247 0.55380 0.55549 0.55859 0.56252 0.56499 0.56880 0.57559 0.57726 0.57928 0.58165 0.58427 0.58564 0.58981 0.59290 0.59405 0.59785 0.60071 0.60265 0.60407 0.60863 0.61146 0.61188 0.61390 0.61838 0.61903 0.62063 0.62552 0.62635 0.62942 0.63012 0.63647 0.63893 0.64098 0.64504 0.64716 0.64977 0.65450 0.65798 0.65907 0.66234 0.66652 0.66923 0.67102 0.67459 0.67564 0.67972 0.68071 0.68474 0.68645 0.68755 0.69224 0.69376 0.69655 0.70228 0.70524 0.70822 0.71042 0.71653 0.71770 0.72200 0.72398 0.72816 0.73040 0.73342 0.73465 0.73606 0.73864 0.74068 0.74252 0.74677 0.74871 0.75516 0.75642 0.75965 0.76183 0.76554 0.76988 0.77041 0.77216 0.77683 0.78159 0.78277 0.78593 0.78710 0.79055 0.79175 0.79822 0.79932 0.80224 0.80340 0.80501 0.80897 0.81266 0.81528 0.81619 0.82120 0.82361 0.82543 0.82679 0.83037 0.83184 0.83485 0.83783 0.83943 0.84388 0.84565 0.84740 0.85342 0.85391 0.85651 0.85837 0.86194 0.86551 0.87077 0.87347 0.87732 0.87776 0.88001 0.88094 0.88465 0.88850 0.88945 0.89185 0.89523 0.89916 0.90262 0.90448 0.91036 0.91049 0.91605 0.91843 0.92037 0.92458 0.92508 0.92777 0.93099 0.93226 0.93643 0.93808 0.94097 0.94226 0.94539 0.94920 0.95172 0.95384 0.95474 0.95697 0.96082 0.96550 0.96661 0.96801 0.97062 0.97296 0.97357 0.97538 0.97826 0.98144 0.98419 0.98795 0.98907 0.99119 0.99408 0.99773 0.99891 1.00041 1.00386 1.00968 1.01351 1.01508 1.01801 1.01915 1.02327 1.02530 1.02810 1.02980 1.03275 1.03353 1.03568 1.03882 1.03955 1.04308 1.04489 1.04695 1.05218 1.05521 1.05831 1.05854 1.06258 1.06527 1.06857 1.06899 1.06953 1.07691 1.07841 1.08054 1.08170 1.08439 1.08874 1.09030 1.09594 1.09860 1.10299 1.10436 1.10625 1.10943 1.11226 1.11458 1.11599 1.12007 1.12474 1.12504 1.12935 1.13291 1.13419 1.13811 1.14096 1.14167 1.14766 1.14963 1.15350 1.15697 1.15969 1.16338 1.16705 1.17156 1.17569 1.17625 1.18044 1.18189 1.18299 1.18876 1.19110 1.19504 1.19705 1.20597 1.20643 1.20786 1.21019 1.21204 1.21625 1.21756 1.22170 1.22366 1.22907 1.23123 1.23780 1.24080 1.24232 1.24404 1.24509 1.24843 1.25340 1.25528 1.25759 1.26318 1.26682 1.26890 1.27156 1.27372 1.28198 1.28424 1.28939 1.29105 1.29487 1.29579 1.30099 1.30518 1.30792 1.31308 1.31565 1.31807 1.32270 1.32456 1.33131 1.33323 1.33540 1.33712 1.33952 1.34431 1.34578 1.34737 1.35360 1.35581 1.35790 1.36096 1.36683 1.36950 1.37314 1.37510 1.37805 1.37892 1.38395 1.38749 1.39076 1.39460 1.39962 1.40630 1.40712 1.40887 1.41388 1.41615 1.41786 1.42115 1.42823 1.43067 1.43224 1.43334 1.43597 1.44033 1.44441 1.44775 1.44983 1.45549 1.45808 1.46237 1.47027 1.47194 1.47371 1.47669 1.48014 1.48405 1.48896 1.49308 1.49418 1.49639 1.49869 1.50489 1.50877 1.51014 1.51592 1.51775 1.52127 1.52292 1.52653 1.52906 1.53481 1.53835 1.54138 1.54542 1.54930 1.55167 1.55885 1.56243 1.56386 1.57236 1.57467 1.57537 1.57805 1.58283 1.58801 1.59002 1.59341 1.59463 1.59902 1.60043 1.60669 1.60892 1.61356 1.61847 1.61968 1.62029 1.62391 1.63046 1.63212 1.63393 1.63840 1.63913 1.64391 1.64577 1.65250 1.65445 1.65859 1.66329 1.66556 1.66618 1.67236 1.67547 1.67834 1.68073 1.68328 1.68883 1.69193 1.69535 1.70065 1.70538 1.70615 1.70695 1.71115 1.71654 1.71955 1.72103 1.72590 1.73080 1.73160 1.73561 1.74440 1.74561 1.74842 1.75328 1.75463 1.75731 1.76328 1.76421 1.76921 1.76977 1.77424 1.77961 1.78333 1.78761 1.79056 1.79991 1.80401 1.80537 1.81181 1.81472 1.81980 1.82256 1.82579 1.82615 1.82888 1.83433 1.83954 1.84226 1.84630 1.84903 1.85208 1.85780 1.86261 1.86504 1.87017 1.87183 1.87840 1.88123 1.88448 1.88535 1.89155 1.89669 1.90227 1.90465 1.90900 1.91033 1.91261 1.91807 1.92056 1.92393 1.92710 1.93304 1.93853 1.94096 1.94352 1.94677 1.95161 1.95549 1.95993 1.96267 1.97013 1.97308 1.97772 1.98073 1.98673 1.98959 1.99244 1.99738 2.00087 2.00420 2.00903 2.01304 2.01779 2.02148 2.02791 2.03301 2.03647 2.03829 2.04227 2.05091 2.05388 2.05645 2.06059 2.06660 2.07201 2.07442 2.07654 2.08364 2.08413 2.09229 2.09278 2.09699 2.10572 2.11077 2.11257 2.11677 2.11986 2.13169 2.13432 2.13888 2.14233 2.14941 2.15828 2.16349 2.16700 2.16868 2.17613 2.18309 2.18435 2.19130 2.19286 2.19793 2.20501 2.21212 2.21656 2.21992 2.22496 2.23118 2.23509 2.24024 2.24225 2.24646 2.25174 2.25901 2.26464 2.27002 2.27528 2.28051 2.28497 2.29272 2.29645 2.29776 2.30564 2.30881 2.31138 2.31522 2.32073 2.32477 2.32796 2.33686 2.34511 2.35289 2.35398 2.36033 2.36898 2.37404 2.37813 2.38305 2.38907 2.39504 2.39822 2.40389 2.40923 2.41401 2.41818 2.42537 2.43250 2.44983 2.45414 2.45861 2.46271 2.47273 2.47507 2.48396 2.48671 2.49538 2.49613 2.50819 2.51283 2.52067 2.52323 2.52835 2.53871 2.54351 2.54945 2.55749 2.56243 2.57075 2.57936 2.58898 2.59606 2.60171 2.61213 2.61275 2.61768 2.62557 2.63280 2.63409 2.64089 2.64522 2.66379 2.67073 2.67564 2.69615 2.70069 2.71213 2.72183 2.72853 2.73424 2.73568 2.75068 2.75628 2.75941 2.76412 2.77417 2.78267 2.78797 2.79342 2.80808 2.81468 2.82608 2.83337 2.84393 2.84801 2.86085 2.87075 2.87337 2.87858 2.88662 2.89163 2.90489 2.91296 2.91485 2.91812 2.91994 2.93023 2.93745 2.93910 2.94189 2.94692 2.96156 2.96530 2.97565 2.97802 2.98201 2.99227 2.99623 3.00447 3.00797 3.01496 3.01782 3.02993 3.03694 3.04018 3.04232 3.04974 3.05064 3.06088 3.06353 3.07053 3.07747 3.08334 3.08694 3.08981 3.09414 3.10704 3.11334 3.11888 3.12051 3.12541 3.13467 3.14100 3.14352 3.14970 3.15212 3.15816 3.16130 3.16607 3.17081 3.17692 3.18008 3.18430 3.18978 3.19119 3.20166 3.20354 3.20784 3.21314 3.21845 3.22408 3.22662 3.22980 3.23779 3.23850 3.24927 3.25226 3.25556 3.26007 3.26959 3.27000 3.27177 3.27854 3.28196 3.28549 3.29040 3.29447 3.30005 3.30197 3.30824 3.31071 3.31717 3.31895 3.32304 3.32611 3.33073 3.33247 3.33358 3.33836 3.34553 3.34777 3.35330 3.35804 3.36117 3.36487 3.37030 3.37639 3.37872 3.38202 3.38721 3.39093 3.39607 3.39831 3.40305 3.40746 3.41126 3.41838 3.42110 3.42520 3.43466 3.43552 3.43727 3.44074 3.44182 3.45319 3.45471 3.46332 3.46700 3.46984 3.47772 3.47960 3.48779 3.49086 3.49347 3.49569 3.50586 3.51011 3.51263 3.51636 3.51955 3.52207 3.53213 3.53410 3.53842 3.54311 3.54858 3.55171 3.55722 3.55888 3.56106 3.56969 3.57582 3.57920 3.58147 3.58671 3.59290 3.59421 3.59979 3.60326 3.60573 3.61198 3.61497 3.61732 3.62353 3.62686 3.62999 3.63536 3.64615 3.64891 3.65303 3.65605 3.65734 3.66504 3.67776 3.67989 3.68270 3.68856 3.69049 3.69404 3.70232 3.70618 3.70851 3.71416 3.71596 3.72035 3.72134 3.72722 3.73319 3.73530 3.73811 3.73953 3.74641 3.74802 3.75045 3.76089 3.76257 3.76794 3.77528 3.77692 3.78313 3.78850 3.79029 3.79948 3.80363 3.81000 3.81203 3.81561 3.82360 3.82538 3.83048 3.83747 3.83864 3.84077 3.85019 3.85227 3.85945 3.86170 3.86640 3.87035 3.87295 3.88120 3.88852 3.89055 3.89305 3.89325 3.89861 3.90402 3.91242 3.91382 3.92527 3.93031 3.93303 3.93653 3.94544 3.95301 3.95479 3.95747 3.96339 3.96490 3.96944 3.97256 3.97899 3.98044 3.98780 3.99376 3.99574 4.00028 4.00367 4.00893 4.01660 4.02227 4.02824 4.02989 4.03243 4.03986 4.04464 4.04762 4.05175 4.06243 4.06445 4.07038 4.07345 4.07602 4.08164 4.09037 4.09520 4.10223 4.10664 4.11315 4.11539 4.12082 4.12824 4.13199 4.13518 4.14007 4.14732 4.14806 4.15407 4.15678 4.15837 4.16534 4.17045 4.17523 4.17857 4.18464 4.18885 4.19343 4.19880 4.20788 4.21089 4.21460 4.22295 4.22450 4.23151 4.23872 4.24077 4.24579 4.24962 4.25432 4.26692 4.26756 4.28682 4.28794 4.29125 4.29799 4.30420 4.31041 4.31493 4.31705 4.33426 4.33717 4.34168 4.35107 4.35521 4.35877 4.36104 4.36977 4.37481 4.37809 4.38962 4.39503 4.40202 4.40776 4.41112 4.41233 4.41476 4.42210 4.42835 4.42874 4.43352 4.43729 4.44244 4.45271 4.45558 4.46984 4.48219 4.48354 4.48641 4.49163 4.49664 4.50206 4.51005 4.51972 4.52097 4.53265 4.53714 4.54154 4.55176 4.56105 4.56189 4.57515 4.58008 4.58981 4.59053 4.59680 4.60791 4.61328 4.61702 4.62694 4.63134 4.63605 4.63996 4.64283 4.65246 4.65584 4.66277 4.66708 4.67052 4.67700 4.68147 4.69227 4.69738 4.70458 4.70974 4.72206 4.72773 4.73269 4.74057 4.74556 4.75568 4.76530 4.77619 4.78740 4.79156 4.79672 4.81020 4.81253 4.82465 4.82600 4.83186 4.83853 4.83961 4.84472 4.85108 4.85615 4.85966 4.86250 4.86766 4.87380 4.87798 4.89428 4.90056 4.91048 4.91813 4.92217 4.93146 4.93380 4.94493 4.95247 4.96081 4.96287 4.96622 4.97975 4.98469 4.99345 5.00524 5.01124 5.02036 5.02400 5.02604 5.03393 5.04594 5.05295 5.05907 5.06386 5.07300 5.08040 5.08650 5.09434 5.09986 5.10384 5.10869 5.12759 5.13399 5.13897 5.14526 5.16312 5.16927 5.17612 5.19950 5.20390 5.21414 5.23211 5.24436 5.24811 5.25365 5.26117 5.27331 5.27833 5.28542 5.30308 5.30755 5.31801 5.32459 5.32935 5.34350 5.35077 5.36308 5.36895 5.37178 5.39197 5.40442 5.40691 5.41097 5.42791 5.43659 5.43792 5.45014 5.46163 5.46829 5.47635 5.49003 5.51172 5.51323 5.51979 5.53512 5.54750 5.56835 5.57881 5.59447 5.59867 5.61278 5.63484 5.67489 5.68536 5.71210 5.71600 5.73212 5.75385 5.75551 5.76108 5.76838 5.77543 5.79164 5.81169 5.82957 5.84936 5.85906 5.88284 5.90270 5.94229 5.95008 5.95908 6.00440 6.01193 6.01854 6.03875 6.04687 6.07948 6.09167 6.15003 6.15454 6.16602 6.18603 6.19392 6.21516 6.23204 6.23509 6.23825 6.27249 6.35901 6.39874 6.41681 6.42217 6.43439 6.45538 6.48857 6.50835 6.51868 6.53828 6.54752 6.55558 6.56219 6.57096 6.59881 6.61301 6.61910 6.64283 6.66648 6.71657 6.74289 6.76864 6.77837 6.80494 6.81310 6.81915 6.83863 6.86663 6.87931 6.90680 6.93649 6.97795 6.99264 7.13871 7.16391 7.21805 7.27916 7.32620 7.39050 7.41894 7.46924 7.52314 7.62894 7.91873 8.09026 8.46416 8.47139 8.49092 8.50157 8.54023 8.56466 8.60177 8.63397 8.63984 8.64356 8.77627 8.78420 8.81400 8.82917 8.84026 8.84864 8.86815 8.88199 8.90839 8.91536 8.94881 8.96519 8.97075 8.98394 8.99668 9.02566 9.03058 9.04049 9.04630 9.06423 9.08275 9.08722 9.09146 9.12144 9.13370 9.14314 9.16108 9.18162 9.20345 9.27357 9.29872 9.31006 9.35799 9.43357 9.47118 9.49179 9.62489 9.68136 15.06225 15.16823 15.42595 15.49648 15.59787 15.72803 15.78566 15.92468 16.51045 16.56425 16.71963 16.89443 17.57304 17.78942 17.85885 18.06530 18.37184 18.70602 19.21872 19.34374 19.53097 19.61804 19.98284 20.12259 20.38489 20.87023 21.04323 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 37 38 39 40 41 42 43 F C C C O C O C C C C C C C H H H H H H H H H H H H C C F F F C C C C C N C C H H H H -0.727349 0.507021 0.979450 0.829585 -0.342558 -0.684224 -1.196047 -1.059715 0.838958 -1.064807 -0.430509 -0.274193 -0.601035 -0.401349 0.130825 0.152120 0.350085 0.232761 0.308546 0.198931 0.323264 0.365577 0.450204 0.344273 0.396665 0.356301 -0.342567 0.923310 -0.506039 -0.518717 -0.448361 1.446876 -1.101843 -0.423700 1.266220 0.414107 -0.972209 -0.753880 -0.830928 0.298329 0.194967 0.150053 0.221600 -1.00000 4.5293 0.5978 -23.6863 24.1229 -180.4180 -185.3082 -312.5387 19.1700 10.0753 8.7160 45.6703 40.7801 -86.4504 19.1700 10.0753 8.7160 532.1999 -312.3887 -2699.6031 210.9874 -136.9913 -553.5598 139.7902 66.7389 -518.6547 90.5552 -3689.9732 -2542.4848 -29019.7663 1099.0840 1121.3714 1056.7110 -830.1113 192.0345 801.2677 -1217.3011 -3825.9756 -3450.0415 -443.2143 394.0727 641.0279 GINC-G2NODES2 G23BLIMBURG 2025-04-15T00:00:00.000 0 carbanion addition step 3 TS -1 1 Version=ES64L-G09RevD.01 HF=-1377.0595022 RMSD=1.717e-06 Dipole=-0.1536128,1.4419758,-3.9877322 Quadrupole=33.9547319,30.3190419,-64.2737738,14.2524163,7.4907038,6.4801269 PG=C01 [X(C20H16F4N1O2)] 0 -1.419362 -1.720273 1.509751 0 -0.410528 -0.848881 0.897005 0 0.032424 0.17419 1.891591 0 1.036283 -0.277219 2.851761 0 1.412601 0.685597 3.736 0 2.362679 0.290334 4.735799 0 1.552394 -1.397444 2.862841 0 -0.513551 1.436649 1.944895 0 -1.001726 -0.304892 -0.37704 0 -0.166417 -0.108524 -1.484397 0 -0.669949 0.445173 -2.663983 0 -2.020093 0.80006 -2.750917 0 -2.860166 0.59735 -1.651765 0 -2.353651 0.050479 -0.469754 0 0.409715 -1.532138 0.674384 0 3.337372 0.079828 4.284916 0 2.015848 -0.592097 5.277022 0 2.44456 1.139669 5.415044 0 -1.100668 1.808723 1.115061 0 -0.08597 2.178953 2.604027 0 0.882353 -0.386764 -1.419247 0 -0.011187 0.592467 -3.514995 0 -2.414695 1.22661 -3.668567 0 -3.910428 0.868417 -1.711446 0 -3.009128 -0.100637 0.381028 0 -2.952875 0.725257 2.614521 0 -2.476193 1.460916 3.251194 0 -2.993556 2.804947 3.039823 0 -4.091531 3.178334 3.836299 0 -2.095155 3.826107 3.269019 0 -3.441493 2.985918 1.757876 0 -1.938711 1.014984 4.49053 0 -1.680702 -0.379131 4.655997 0 -1.044994 -0.874676 5.77757 0 -0.644146 -0.002817 6.814704 0 0.03054 -0.50265 7.957117 0 0.594234 -0.91361 8.896098 0 -0.914402 1.380206 6.686747 0 -1.542989 1.873409 5.559981 0 -1.979576 -1.06115 3.867917 0 -0.845496 -1.938446 5.864423 0 -0.62055 2.057456 7.482999 0 -1.724109 2.940337 5.494572