Gaussian 16 28-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 (5D, 7F) def2SVP UwB97XD def2SVP SP #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile,read) SCF=(XQC) nosymm 266.18679999999995 1 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;14;15;16;18;28;29;30;31;33;35;27;13;25;26;8;9;10;11;12;17;19;20;21;22;23;24;32;34;36;37;38/rA:38nC0C0C0C0C0C0C0H0H0H0H0H0O0C0C0C0H0C0H0H0H0H0H0H0O0O0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2059,-2.0526,.332;1.8077,-.7786,.0951;3.145,-.6767,-.3476;3.8153,-1.8595,-.559;3.1964,-3.1227,-.338;1.8882,-3.2401,.1162;-.3483,-.5094,.8696;3.6206,.2913,-.4987;4.8522,-1.835,-.8957;3.7767,-4.028,-.5232;1.4154,-4.204,.2988;-.5388,-.2953,1.9366;-1.3588,-.1472,.0644;-2.6902,-.1556,.6108;-3.5618,.6524,-.3329;-3.3313,-1.5352,.5126;-2.6581,.2368,1.6388;-3.8527,-.3652,-1.4345;-3.0611,1.5629,-.6857;-4.4829,.9385,.1946;-4.1377,-1.6147,1.2638;-2.6112,-2.3467,.6952;-4.827,-.2001,-1.9179;-3.0719,-.3382,-2.2149;-3.8503,-1.635,-.7973;-.0354,-1.9037,.7777;.8864,.1475,.4034;.9412,1.5477,.2116;.4244,2.3942,1.1988;1.4763,2.0648,-.973;.4618,3.7697,.9985;.0146,1.9872,2.124;1.5134,3.4438,-1.155;1.8288,1.395,-1.7584;1.009,4.2965,-.1728;.0661,4.4347,1.7677;1.9259,3.8517,-2.0791;1.036,5.3771,-.3232; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=A_solv-mal_b.log chk=A_solv-mal_b.chk Mem=12000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile,read) SCF=(XQC) nosy 1/38=1,40=2,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2103,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coordenadas molecula organica 1 2 con su multiplicidad 1 2 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 12 12 12 12 12 12 12 1 1 1 1 1 16 12 12 12 1 12 1 1 1 1 1 1 16 16 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 14.0030740 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 1 1 1 1 1 0 0 0 0 1 0 1 1 1 1 1 1 0 0 2 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 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) 0.10000e-02 0.10000e-05 F 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. Grimme-D2 -0.0276600694 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 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 0 266.18679999999995 AuxInfo=1/0/N:1;2;3;4;5;6;7;14;15;16;18;28;29;30;31;33;35;27;13;25;26;8;9;10;11;12;17;19;20;21;22;23;24;32;34;36;37;38/rA:38nC0C0C0C0C0C0C0H0H0H0H0H0O0C0C0C0H0C0H0H0H0H0H0H0O0O0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2059,-2.0526,.3319;1.8077,-.7786,.0951;3.145,-.6767,-.3476;3.8153,-1.8595,-.559;3.1964,-3.1227,-.338;1.8882,-3.2401,.1162;-.3483,-.5094,.8696;3.6206,.2913,-.4987;4.8522,-1.835,-.8957;3.7767,-4.028,-.5232;1.4154,-4.204,.2988;-.5388,-.2952,1.9366;-1.3588,-.1472,.0643;-2.6902,-.1556,.6108;-3.5618,.6524,-.3329;-3.3313,-1.5352,.5126;-2.6581,.2368,1.6388;-3.8527,-.3652,-1.4345;-3.0611,1.5629,-.6857;-4.4829,.9385,.1946;-4.1377,-1.6147,1.2638;-2.6112,-2.3467,.6952;-4.827,-.2001,-1.9179;-3.0719,-.3382,-2.2149;-3.8503,-1.635,-.7973;-.0354,-1.9037,.7777;.8864,.1475,.4034;.9412,1.5477,.2116;.4244,2.3942,1.1988;1.4763,2.0648,-.973;.4618,3.7697,.9985;.0146,1.9872,2.124;1.5134,3.4438,-1.155;1.8287,1.395,-1.7584;1.009,4.2965,-.1728;.0661,4.4347,1.7677;1.9259,3.8517,-2.0791;1.036,5.3771,-.3232; 0.000000 1.428730 0.000000 2.472829 1.412335 0.000000 2.764056 2.372034 1.375854 0.000000 2.357147 2.758779 2.446559 1.423927 0.000000 1.386415 2.462832 2.892275 2.464841 1.389767 0.000000 2.255231 2.306634 3.703025 4.604235 4.566473 3.609169 0.000000 3.466196 2.187214 1.089057 2.160400 3.443987 3.981143 4.273789 0.000000 3.853604 3.371460 2.134639 1.090516 2.170497 3.432726 5.649670 2.489058 0.000000 3.352976 3.849362 3.414807 2.169127 1.091120 2.143838 5.597850 4.322142 2.470799 0.000000 2.161809 3.453765 3.981337 3.462963 2.178721 1.089083 4.133563 5.070150 4.341796 2.506512 0.000000 2.950762 3.021679 4.351203 5.256671 5.207673 4.227984 1.104776 4.855408 6.281358 6.213460 4.666816 0.000000 3.206213 3.228997 4.553478 5.485593 5.455783 4.484591 1.341943 5.030285 6.507474 6.463672 4.920194 2.049291 0.000000 4.342351 4.570037 5.936279 6.825919 6.660062 5.542616 2.382595 6.423148 7.872624 7.622492 5.774301 2.530950 1.439202 0.000000 5.521759 5.573360 6.837199 7.796274 7.741118 6.712348 3.622482 7.193348 8.792004 8.706077 6.982521 3.897049 2.377028 1.517598 0.000000 4.570152 5.211122 6.589295 7.233735 6.771603 5.505171 3.174598 7.258598 8.309214 7.603312 5.449655 3.370935 2.453166 1.524456 2.356621 0.000000 4.677588 4.832977 6.201316 7.150513 7.033466 5.922494 2.546340 6.632824 8.192765 8.016826 6.173272 2.205303 2.077170 1.100783 2.208374 2.204843 0.000000 5.617556 5.877982 7.088418 7.861123 7.648280 6.605126 4.196514 7.560190 8.844550 8.512003 6.744846 4.727696 2.917790 2.361940 1.527679 2.330678 3.351822 0.000000 5.684646 5.458761 6.606512 7.682064 7.825159 6.943192 3.751415 6.804217 8.614580 8.834068 7.366517 4.085518 2.526877 2.184473 1.097350 3.332776 2.706393 2.214722 0.000000 6.428655 6.521489 7.815824 8.789553 8.703371 7.619534 4.432485 8.158795 9.799243 9.664461 7.825918 4.484692 3.309916 2.141006 1.099331 2.747056 2.430601 2.179631 1.785042 0.000000 5.441880 6.116582 7.517560 8.162868 7.656960 6.345896 3.966976 8.181089 9.248281 8.464925 6.202580 3.891781 3.363679 2.156535 2.832109 1.104925 2.399543 2.987168 3.880324 2.789428 0.000000 3.845570 4.727077 6.083535 6.565801 5.949612 4.623629 2.920055 6.871610 7.648217 6.716869 4.451935 3.169237 2.608436 2.194132 3.309862 1.100177 2.750766 3.162809 4.170664 3.813925 1.785859 0.000000 6.699932 6.957437 8.139105 8.904431 8.684046 7.646758 5.284391 8.580030 9.869379 9.519518 7.740252 5.766698 3.995038 3.310950 2.199987 3.150716 4.188694 1.100078 2.782977 2.424381 3.549536 4.043015 0.000000 5.265529 5.416762 6.500127 7.245035 7.111194 6.201500 4.118517 6.937692 8.171494 7.961209 6.434229 4.863517 2.857693 2.857277 2.182512 2.989923 3.918318 1.104238 2.439846 3.070265 3.855734 3.565866 1.785330 0.000000 5.197568 5.791620 7.074926 7.672586 7.216692 6.028388 4.038545 7.721015 8.705395 7.998304 5.960557 4.498346 3.027123 2.348901 2.351875 1.412493 3.295360 1.420752 3.295785 2.829632 2.081059 2.066263 2.066075 2.073033 0.000000 1.327250 2.264627 3.589747 4.076299 3.629768 2.433850 1.431935 4.451185 5.166582 4.553771 2.761402 2.045355 2.312038 3.183056 4.494732 3.327027 3.493132 4.672551 4.828480 5.310202 4.141130 2.614919 5.755691 4.541749 4.136001 0.000000 2.224331 1.342237 2.518856 3.678695 4.071889 3.544248 1.474172 2.882789 4.620163 5.162098 4.384767 2.139554 2.289678 3.595369 4.536844 4.542233 3.754687 5.108750 4.332696 5.431213 5.393224 4.305663 6.176694 4.770713 5.201444 2.279697 0.000000 3.612044 2.485218 3.180805 4.523650 5.215466 4.881469 2.515416 3.043429 5.288193 6.298298 5.771874 2.926142 2.860850 4.030819 4.623263 5.277199 4.087852 5.417570 4.101683 5.458202 6.074786 5.293322 6.392291 5.054680 5.840033 3.631287 1.414356 0.000000 4.597448 3.632990 4.384456 5.716817 6.362578 5.921140 3.022651 4.185628 6.471362 7.446335 6.732646 2.950498 3.305436 4.067939 4.611901 5.478738 3.788196 5.730828 4.048627 5.216253 6.073625 5.651951 6.634885 5.598579 6.204230 4.342908 2.427734 1.399343 0.000000 4.327721 3.055472 3.269818 4.587230 5.502067 5.431194 3.653853 2.822850 5.158628 6.528147 6.396810 4.253912 3.742586 4.979775 5.271297 6.187062 5.220775 5.875030 4.574103 6.176052 7.075220 6.241104 6.764172 5.291814 6.487863 4.593360 2.432797 1.398896 2.435431 0.000000 5.907428 4.828588 5.364928 6.734986 7.534610 7.207659 4.357031 4.931478 7.367273 8.608641 8.060969 4.290127 4.419273 5.049116 5.261129 6.539566 4.756659 6.452309 4.485274 5.754335 7.086476 6.851683 7.227498 6.299898 7.143575 5.699444 3.695280 2.405506 1.390501 2.796898 0.000000 4.577210 3.870598 4.796315 6.036632 6.503598 5.904745 2.817486 4.770550 6.865159 7.572561 6.604886 2.356059 3.268706 3.767938 4.539670 5.118499 3.231569 5.757875 4.187462 5.005000 5.563784 5.264858 6.675539 5.810413 6.049149 4.117547 2.665543 2.170042 1.090739 3.425466 2.155022 0.000000 5.702263 4.413411 4.504726 5.811954 6.827817 6.813972 4.815835 3.848302 6.251434 7.832573 7.785339 5.267774 4.757261 5.808916 5.850176 7.144347 5.957490 6.586420 4.968271 6.637253 7.960735 7.346044 7.352548 6.037520 7.395349 5.893151 3.699623 2.406255 2.797788 1.391406 2.418629 3.888435 0.000000 4.079642 2.856696 2.831058 3.997083 4.929284 5.000149 3.908022 2.452713 4.507592 5.893133 5.979259 4.702666 3.982637 5.332769 5.625048 6.353686 5.745845 5.956649 5.008955 6.622644 7.334186 6.303420 6.846038 5.218126 6.508172 4.559386 2.667917 2.166134 3.422827 1.090834 3.887017 4.326126 2.158976 0.000000 6.372187 5.144588 5.415357 6.776506 7.736741 7.593182 5.101494 4.792578 7.272437 8.779544 8.523260 5.284798 5.040764 5.841136 5.847776 7.301790 5.762887 6.852663 4.929604 6.447616 7.968328 7.615147 7.571210 6.504177 7.693207 6.358959 4.190621 2.776365 2.416918 2.416406 1.396018 3.405429 1.395104 3.406638 0.000000 6.741375 5.745428 6.330959 7.686835 8.446774 8.059152 5.042073 5.910971 8.325272 9.520215 8.865986 4.771483 5.091768 5.477810 5.646205 6.982645 5.006074 6.974980 4.903662 5.949084 7.383869 7.369207 7.681652 6.963426 7.665449 6.416066 4.573252 3.394430 2.148419 3.887976 1.091078 2.473852 3.408655 4.978034 2.161873 0.000000 6.418142 5.116766 4.999091 6.204708 7.299889 7.423888 5.734629 4.248093 6.504008 8.242331 8.414832 6.276746 5.601363 6.678516 6.587820 7.960764 6.921278 7.182618 5.661315 7.397938 8.821784 8.167120 7.876853 6.523200 8.069206 6.718068 4.578714 3.394906 3.888847 2.149107 3.409124 4.979527 1.091121 2.479480 2.161627 4.312404 0.000000 7.460480 6.218015 6.410722 7.755561 8.770112 8.670352 6.163579 5.707617 8.179592 9.798342 9.608760 6.305711 6.033527 6.735531 6.592567 8.218964 6.627133 7.622867 5.609409 7.101229 8.841428 8.602062 8.247593 7.288216 8.559815 7.441078 5.281967 3.867720 3.404098 3.404006 2.158764 4.303889 2.158148 4.306485 1.091355 2.490111 2.490388 0.000000 0.3474384 0.2892971 0.1759880 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= 397 397 397 397 397 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -936.918067239032 -937.083452783261 -0.165385544229 -937.261353908371 -0.177901125109 -937.279712627624 -0.018358719254 -937.282065452316 -0.002352824692 -937.282370065637 -0.000304613321 -937.282534973227 -0.000164907590 -937.282581402541 -0.000046429314 -937.282602563494 -0.000021160954 -937.282611215876 -0.000008652381 -937.282616628223 -0.000005412347 -937.282618984245 -0.000002356022 -937.282619410557 -0.000000426312 -937.282619530018 -0.000000119461 -937.282619565714 -0.000000035696 -937.282619577432 -0.000000011718 -937.282619580612 -0.000000003180 -937.282619580864 -0.000000000251 -937.282619580901 -0.000000000038 -937.282619580943 -0.000000000042 -937.282619581 20 0.7732 9.278508261116e+02 -5.501822166287e+03 1.964289718147e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572530182 LenY= 1572369741 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7732 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 C C C C C C C H H H H H O C C C H C H H H H H H O O N C C C C H C H C H H H 13 13 13 13 13 13 13 1 1 1 1 1 17 13 13 13 1 13 1 1 1 1 1 1 17 17 14 13 13 13 13 1 13 1 13 1 1 1 0.03678 -0.01176 0.00615 -0.00839 0.04362 -0.03342 -0.01423 -0.00130 -0.00040 -0.00389 0.00134 0.01149 0.03656 -0.00062 0.00020 -0.00016 -0.00002 0.00011 0.00002 0.00018 0.00010 0.00010 -0.00000 -0.00000 -0.00003 0.04360 0.11909 -0.02343 0.01746 0.01738 -0.00851 -0.00096 -0.00887 -0.00101 0.01181 0.00059 0.00072 -0.00096 41.34909 -13.21553 6.91779 -9.42905 49.03882 -37.56875 -15.99526 -5.79107 -1.78682 -17.40141 5.97796 51.36960 -22.16318 -0.69908 0.22637 -0.18116 -0.09447 0.12411 0.10787 0.81647 0.46750 0.43420 -0.00965 -0.00700 0.01532 -26.42850 38.47784 -26.34236 19.62656 19.53759 -9.56814 -4.29216 -9.96965 -4.50051 13.27545 2.62900 3.22706 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3.76898 6.1718 0.8554 2.6291 6.7628 -86.7257 -85.8386 -109.4117 -18.8381 -13.9392 -2.3909 7.2663 8.1534 -15.4197 -18.8381 -13.9392 -2.3909 50.1119 8.9021 8.3720 73.4150 -25.1546 -11.7647 -15.7054 14.6177 2.4145 8.7195 -3663.4744 -2723.3817 -530.6335 -334.2790 -153.1953 -134.5104 -7.8220 -8.7785 -4.3942 -1170.6741 -757.1230 -641.2980 -33.6604 -92.2732 20.4990 GINC-BERON204 GRUFOR 2026-01-28T00:00:00.000 0 coordenadas molecula organica 1 2 con su multiplicidad 1 2 1 2 Version=ES64L-G16RevC.02 HF=-937.2826196 S2=0.773238 S2-1=0. S2A=0.750404 RMSD=9.784e-09 Dipole=2.4281751,0.3365578,1.0343768 Quadrupole=5.4023416,6.0618206,-11.4641622,-14.0056841,-10.3634703,-1.7775644 PG=C01 [X(C17H17N1O3)] 0 1.205902 -2.052611 0.331946 0 1.807712 -0.778638 0.09512 0 3.144986 -0.676729 -0.347602 0 3.815295 -1.85951 -0.558999 0 3.196426 -3.122728 -0.337982 0 1.888232 -3.240063 0.116235 0 -0.348259 -0.509382 0.86962 0 3.620603 0.291255 -0.498731 0 4.852237 -1.834984 -0.895711 0 3.776711 -4.027998 -0.523178 0 1.41536 -4.203994 0.298801 0 -0.53876 -0.295248 1.936572 0 -1.358799 -0.147224 0.064349 0 -2.690184 -0.155575 0.610836 0 -3.561757 0.652434 -0.332872 0 -3.331269 -1.535187 0.512618 0 -2.658112 0.236778 1.638821 0 -3.852674 -0.365192 -1.43451 0 -3.061104 1.562944 -0.68571 0 -4.482871 0.938477 0.194628 0 -4.137694 -1.614701 1.263761 0 -2.611161 -2.346659 0.695231 0 -4.826964 -0.200113 -1.917914 0 -3.071935 -0.338165 -2.214931 0 -3.850304 -1.635011 -0.797258 0 -0.035355 -1.903684 0.777696 0 0.886378 0.147491 0.403388 0 0.941197 1.54771 0.211597 0 0.424445 2.394237 1.198775 0 1.476299 2.064826 -0.972956 0 0.461831 3.769736 0.998534 0 0.014637 1.987212 2.124032 0 1.513386 3.443772 -1.155009 0 1.828749 1.39497 -1.758443 0 1.00898 4.296501 -0.172795 0 0.066109 4.434728 1.767716 0 1.925931 3.851707 -2.079098 0 1.035995 5.377106 -0.323192 Gaussian 16 28-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UwB97XD def2SVP SP #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile,read) guess=read geom=check SCF=(XQC) nosymm 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 0 266.18679999999995 AuxInfo=1/0/N:1;2;3;4;5;6;7;14;15;16;18;28;29;30;31;33;35;27;13;25;26;8;9;10;11;12;17;19;20;21;22;23;24;32;34;36;37;38/rA:38nC0C0C0C0C0C0C0H0H0H0H0H0O0C0C0C0H0C0H0H0H0H0H0H0O0O0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2059,-2.0526,.3319;1.8077,-.7786,.0951;3.145,-.6767,-.3476;3.8153,-1.8595,-.559;3.1964,-3.1227,-.338;1.8882,-3.2401,.1162;-.3483,-.5094,.8696;3.6206,.2913,-.4987;4.8522,-1.835,-.8957;3.7767,-4.028,-.5232;1.4154,-4.204,.2988;-.5388,-.2952,1.9366;-1.3588,-.1472,.0643;-2.6902,-.1556,.6108;-3.5618,.6524,-.3329;-3.3313,-1.5352,.5126;-2.6581,.2368,1.6388;-3.8527,-.3652,-1.4345;-3.0611,1.5629,-.6857;-4.4829,.9385,.1946;-4.1377,-1.6147,1.2638;-2.6112,-2.3467,.6952;-4.827,-.2001,-1.9179;-3.0719,-.3382,-2.2149;-3.8503,-1.635,-.7973;-.0354,-1.9037,.7777;.8864,.1475,.4034;.9412,1.5477,.2116;.4244,2.3942,1.1988;1.4763,2.0648,-.973;.4618,3.7697,.9985;.0146,1.9872,2.124;1.5134,3.4438,-1.155;1.8287,1.395,-1.7584;1.009,4.2965,-.1728;.0661,4.4347,1.7677;1.9259,3.8517,-2.0791;1.036,5.3771,-.3232; chk=A_solv-mal_b.chk Mem=12000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile,read) guess=read geo 1/29=2,38=1,40=2,172=1/1 2/12=2,15=1,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=2103,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coordenadas molecula organica 0 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 12 12 12 12 12 12 12 1 1 1 1 1 16 12 12 12 1 12 1 1 1 1 1 1 16 16 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 14.0030740 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 1 1 1 1 1 0 0 0 0 1 0 1 1 1 1 1 1 0 0 2 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 38 38 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0276600694 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.428730 0.000000 2.472829 1.412335 0.000000 2.764056 2.372034 1.375854 0.000000 2.357147 2.758779 2.446559 1.423927 0.000000 1.386415 2.462832 2.892275 2.464841 1.389767 0.000000 2.255231 2.306634 3.703025 4.604235 4.566473 3.609169 0.000000 3.466196 2.187214 1.089057 2.160400 3.443987 3.981143 4.273789 0.000000 3.853604 3.371460 2.134639 1.090516 2.170497 3.432726 5.649670 2.489058 0.000000 3.352976 3.849362 3.414807 2.169127 1.091120 2.143838 5.597850 4.322142 2.470799 0.000000 2.161809 3.453765 3.981337 3.462963 2.178721 1.089083 4.133563 5.070150 4.341796 2.506512 0.000000 2.950762 3.021679 4.351203 5.256671 5.207673 4.227984 1.104776 4.855408 6.281358 6.213460 4.666816 0.000000 3.206213 3.228997 4.553478 5.485593 5.455783 4.484591 1.341943 5.030285 6.507474 6.463672 4.920194 2.049291 0.000000 4.342351 4.570037 5.936279 6.825919 6.660062 5.542616 2.382595 6.423148 7.872624 7.622492 5.774301 2.530950 1.439202 0.000000 5.521759 5.573360 6.837199 7.796274 7.741118 6.712348 3.622482 7.193348 8.792004 8.706077 6.982521 3.897049 2.377028 1.517598 0.000000 4.570152 5.211122 6.589295 7.233735 6.771603 5.505171 3.174598 7.258598 8.309214 7.603312 5.449655 3.370935 2.453166 1.524456 2.356621 0.000000 4.677588 4.832977 6.201316 7.150513 7.033466 5.922494 2.546340 6.632824 8.192765 8.016826 6.173272 2.205303 2.077170 1.100783 2.208374 2.204843 0.000000 5.617556 5.877982 7.088418 7.861123 7.648280 6.605126 4.196514 7.560190 8.844550 8.512003 6.744846 4.727696 2.917790 2.361940 1.527679 2.330678 3.351822 0.000000 5.684646 5.458761 6.606512 7.682064 7.825159 6.943192 3.751415 6.804217 8.614580 8.834068 7.366517 4.085518 2.526877 2.184473 1.097350 3.332776 2.706393 2.214722 0.000000 6.428655 6.521489 7.815824 8.789553 8.703371 7.619534 4.432485 8.158795 9.799243 9.664461 7.825918 4.484692 3.309916 2.141006 1.099331 2.747056 2.430601 2.179631 1.785042 0.000000 5.441880 6.116582 7.517560 8.162868 7.656960 6.345896 3.966976 8.181089 9.248281 8.464925 6.202580 3.891781 3.363679 2.156535 2.832109 1.104925 2.399543 2.987168 3.880324 2.789428 0.000000 3.845570 4.727077 6.083535 6.565801 5.949612 4.623629 2.920055 6.871610 7.648217 6.716869 4.451935 3.169237 2.608436 2.194132 3.309862 1.100177 2.750766 3.162809 4.170664 3.813925 1.785859 0.000000 6.699932 6.957437 8.139105 8.904431 8.684046 7.646758 5.284391 8.580030 9.869379 9.519518 7.740252 5.766698 3.995038 3.310950 2.199987 3.150716 4.188694 1.100078 2.782977 2.424381 3.549536 4.043015 0.000000 5.265529 5.416762 6.500127 7.245035 7.111194 6.201500 4.118517 6.937692 8.171494 7.961209 6.434229 4.863517 2.857693 2.857277 2.182512 2.989923 3.918318 1.104238 2.439846 3.070265 3.855734 3.565866 1.785330 0.000000 5.197568 5.791620 7.074926 7.672586 7.216692 6.028388 4.038545 7.721015 8.705395 7.998304 5.960557 4.498346 3.027123 2.348901 2.351875 1.412493 3.295360 1.420752 3.295785 2.829632 2.081059 2.066263 2.066075 2.073033 0.000000 1.327250 2.264627 3.589747 4.076299 3.629768 2.433850 1.431935 4.451185 5.166582 4.553771 2.761402 2.045355 2.312038 3.183056 4.494732 3.327027 3.493132 4.672551 4.828480 5.310202 4.141130 2.614919 5.755691 4.541749 4.136001 0.000000 2.224331 1.342237 2.518856 3.678695 4.071889 3.544248 1.474172 2.882789 4.620163 5.162098 4.384767 2.139554 2.289678 3.595369 4.536844 4.542233 3.754687 5.108750 4.332696 5.431213 5.393224 4.305663 6.176694 4.770713 5.201444 2.279697 0.000000 3.612044 2.485218 3.180805 4.523650 5.215466 4.881469 2.515416 3.043429 5.288193 6.298298 5.771874 2.926142 2.860850 4.030819 4.623263 5.277199 4.087852 5.417570 4.101683 5.458202 6.074786 5.293322 6.392291 5.054680 5.840033 3.631287 1.414356 0.000000 4.597448 3.632990 4.384456 5.716817 6.362578 5.921140 3.022651 4.185628 6.471362 7.446335 6.732646 2.950498 3.305436 4.067939 4.611901 5.478738 3.788196 5.730828 4.048627 5.216253 6.073625 5.651951 6.634885 5.598579 6.204230 4.342908 2.427734 1.399343 0.000000 4.327721 3.055472 3.269818 4.587230 5.502067 5.431194 3.653853 2.822850 5.158628 6.528147 6.396810 4.253912 3.742586 4.979775 5.271297 6.187062 5.220775 5.875030 4.574103 6.176052 7.075220 6.241104 6.764172 5.291814 6.487863 4.593360 2.432797 1.398896 2.435431 0.000000 5.907428 4.828588 5.364928 6.734986 7.534610 7.207659 4.357031 4.931478 7.367273 8.608641 8.060969 4.290127 4.419273 5.049116 5.261129 6.539566 4.756659 6.452309 4.485274 5.754335 7.086476 6.851683 7.227498 6.299898 7.143575 5.699444 3.695280 2.405506 1.390501 2.796898 0.000000 4.577210 3.870598 4.796315 6.036632 6.503598 5.904745 2.817486 4.770550 6.865159 7.572561 6.604886 2.356059 3.268706 3.767938 4.539670 5.118499 3.231569 5.757875 4.187462 5.005000 5.563784 5.264858 6.675539 5.810413 6.049149 4.117547 2.665543 2.170042 1.090739 3.425466 2.155022 0.000000 5.702263 4.413411 4.504726 5.811954 6.827817 6.813972 4.815835 3.848302 6.251434 7.832573 7.785339 5.267774 4.757261 5.808916 5.850176 7.144347 5.957490 6.586420 4.968271 6.637253 7.960735 7.346044 7.352548 6.037520 7.395349 5.893151 3.699623 2.406255 2.797788 1.391406 2.418629 3.888435 0.000000 4.079642 2.856696 2.831058 3.997083 4.929284 5.000149 3.908022 2.452713 4.507592 5.893133 5.979259 4.702666 3.982637 5.332769 5.625048 6.353686 5.745845 5.956649 5.008955 6.622644 7.334186 6.303420 6.846038 5.218126 6.508172 4.559386 2.667917 2.166134 3.422827 1.090834 3.887017 4.326126 2.158976 0.000000 6.372187 5.144588 5.415357 6.776506 7.736741 7.593182 5.101494 4.792578 7.272437 8.779544 8.523260 5.284798 5.040764 5.841136 5.847776 7.301790 5.762887 6.852663 4.929604 6.447616 7.968328 7.615147 7.571210 6.504177 7.693207 6.358959 4.190621 2.776365 2.416918 2.416406 1.396018 3.405429 1.395104 3.406638 0.000000 6.741375 5.745428 6.330959 7.686835 8.446774 8.059152 5.042073 5.910971 8.325272 9.520215 8.865986 4.771483 5.091768 5.477810 5.646205 6.982645 5.006074 6.974980 4.903662 5.949084 7.383869 7.369207 7.681652 6.963426 7.665449 6.416066 4.573252 3.394430 2.148419 3.887976 1.091078 2.473852 3.408655 4.978034 2.161873 0.000000 6.418142 5.116766 4.999091 6.204708 7.299889 7.423888 5.734629 4.248093 6.504008 8.242331 8.414832 6.276746 5.601363 6.678516 6.587820 7.960764 6.921278 7.182618 5.661315 7.397938 8.821784 8.167120 7.876853 6.523200 8.069206 6.718068 4.578714 3.394906 3.888847 2.149107 3.409124 4.979527 1.091121 2.479480 2.161627 4.312404 0.000000 7.460480 6.218015 6.410722 7.755561 8.770112 8.670352 6.163579 5.707617 8.179592 9.798342 9.608760 6.305711 6.033527 6.735531 6.592567 8.218964 6.627133 7.622867 5.609409 7.101229 8.841428 8.602062 8.247593 7.288216 8.559815 7.441078 5.281967 3.867720 3.404098 3.404006 2.158764 4.303889 2.158148 4.306485 1.091355 2.490111 2.490388 0.000000 0.3474384 0.2892971 0.1759880 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. 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= 397 397 397 397 397 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -937.409873626790 -937.419568136920 -0.009694510129 -937.439041842127 -0.019473705207 -937.439935466073 -0.000893623946 -937.440239114858 -0.000303648785 -937.440318971592 -0.000079856734 -937.440354931864 -0.000035960272 -937.440370121923 -0.000015190059 -937.440377792703 -0.000007670780 -937.440382174811 -0.000004382108 -937.440383096553 -0.000000921742 -937.440383263927 -0.000000167374 -937.440383304579 -0.000000040652 -937.440383315824 -0.000000011246 -937.440383318803 -0.000000002979 -937.440383319252 -0.000000000449 -937.440383319379 -0.000000000127 -937.440383319454 -0.000000000075 -937.440383319522 -0.000000000068 -937.440383319531 -0.000000000009 -937.440383320 20 0.0000 9.280450469854e+02 -5.523996456213e+03 1.986112023461e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572530182 LenY= 1572369741 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.0000 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 C C C C C C C H H H H H O C C C H C H H H H H H O O N C C C C H C H C H H H 13 13 13 13 13 13 13 1 1 1 1 1 17 13 13 13 1 13 1 1 1 1 1 1 17 17 14 13 13 13 13 1 13 1 13 1 1 1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 -0.00012 -0.00002 -0.00007 0.00005 0.00009 0.00016 -0.00001 0.00002 -0.00001 -0.00009 -0.00008 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00009 -0.00015 -0.00018 0.00012 0.00005 0.00013 0.00006 -0.00000 -0.00004 -0.00005 -0.00002 0.00004 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-121.3292 -121.3211 -117.1550 -6.4862 -10.7055 -2.9744 -1.3941 -1.3860 2.7801 -6.4862 -10.7055 -2.9744 -29.5532 8.0051 6.8261 10.2102 26.5772 0.7847 -22.7266 13.8081 5.3429 5.0694 -4232.6226 -3316.6817 -561.9272 -136.4893 -109.6352 -21.0880 -15.3322 1.7277 -6.5931 -1391.9973 -806.3067 -692.3643 -50.3042 -65.2369 29.1049 GINC-BERON204 GRUFOR 2026-01-28T00:00:00.000 0 coordenadas molecula organica 0 1 0 1 Version=ES64L-G16RevC.02 HF=-937.4403833 S2=0. S2-1=0. S2A=0. RMSD=5.956e-09 Dipole=-0.4128472,1.4160734,0.9318549 Quadrupole=-1.0364977,-1.0304439,2.0669415,-4.8223372,-7.9592629,-2.2113787 PG=C01 [X(C17H17N1O3)] 0 1.205902 -2.052611 0.331946 0 1.807712 -0.778638 0.09512 0 3.144986 -0.676729 -0.347602 0 3.815295 -1.85951 -0.558999 0 3.196426 -3.122728 -0.337982 0 1.888232 -3.240063 0.116235 0 -0.348259 -0.509382 0.86962 0 3.620603 0.291255 -0.498731 0 4.852237 -1.834984 -0.895711 0 3.776711 -4.027998 -0.523178 0 1.41536 -4.203994 0.298801 0 -0.53876 -0.295248 1.936572 0 -1.358799 -0.147224 0.064349 0 -2.690184 -0.155575 0.610836 0 -3.561757 0.652434 -0.332872 0 -3.331269 -1.535187 0.512618 0 -2.658112 0.236778 1.638821 0 -3.852674 -0.365192 -1.43451 0 -3.061104 1.562944 -0.68571 0 -4.482871 0.938477 0.194628 0 -4.137694 -1.614701 1.263761 0 -2.611161 -2.346659 0.695231 0 -4.826964 -0.200113 -1.917914 0 -3.071935 -0.338165 -2.214931 0 -3.850304 -1.635011 -0.797258 0 -0.035355 -1.903684 0.777696 0 0.886378 0.147491 0.403388 0 0.941197 1.54771 0.211597 0 0.424445 2.394237 1.198775 0 1.476299 2.064826 -0.972956 0 0.461831 3.769736 0.998534 0 0.014637 1.987212 2.124032 0 1.513386 3.443772 -1.155009 0 1.828749 1.39497 -1.758443 0 1.00898 4.296501 -0.172795 0 0.066109 4.434728 1.767716 0 1.925931 3.851707 -2.079098 0 1.035995 5.377106 -0.323192