Gaussian 16 27-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 (5D, 7F) def2SVP UwB97XD def2SVP SP #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile,read) SCF=(XQC) nosymm 172.1385 0 3 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;18;20;24;7;8;9;10;11;17;19;21;22;23/rA:24nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7746,-1.5513,.5704;-1.506,-.9866,.5507;-1.3087,.3102,.0213;-2.4377,1.0278,-.4415;-3.7035,.4547,-.4018;-3.8809,-.8386,.0951;-2.9066,-2.5565,.9768;-.6624,-1.5406,.9651;-2.3065,2.0299,-.8542;-4.5611,1.0206,-.7723;-4.8756,-1.288,.119;-.0001,.9349,-.0006;1.3085,.3102,-.0221;1.5066,-.9862,-.5522;2.437,1.0277,.4422;2.7754,-1.5507,-.5707;.6639,-1.5403,-.9685;3.7029,.4548,.4036;2.3051,2.0295,.8553;3.881,-.8382,-.0938;2.908,-2.5556,-.9776;4.56,1.0207,.7754;4.8758,-1.2875,-.1167;-.0001,2.2569,-.0008; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=A2_solv-mal_b.log chk=A2_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 BP 0 3 con su multiplicidad 0 3 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 1 12 1 12 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 -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 24 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 -0.0135872302 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 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;18;20;24;7;8;9;10;11;17;19;21;22;23/rA:24nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7746,-1.5513,.5704;-1.506,-.9866,.5507;-1.3086,.3102,.0213;-2.4377,1.0278,-.4415;-3.7035,.4547,-.4018;-3.8809,-.8386,.0951;-2.9066,-2.5565,.9768;-.6624,-1.5405,.9651;-2.3065,2.0299,-.8542;-4.5611,1.0206,-.7723;-4.8756,-1.288,.1189;-.0001,.9349,-.0006;1.3085,.3102,-.0221;1.5066,-.9862,-.5522;2.437,1.0277,.4423;2.7754,-1.5507,-.5707;.6639,-1.5403,-.9685;3.7029,.4548,.4036;2.3051,2.0295,.8553;3.881,-.8382,-.0938;2.908,-2.5556,-.9776;4.56,1.0207,.7754;4.8758,-1.2875,-.1167;-.0001,2.2569,-.0008; 0.000000 1.388762 0.000000 2.432229 1.414505 0.000000 2.790930 2.431107 1.415605 0.000000 2.414965 2.795268 2.436240 1.390071 0.000000 1.399154 2.422692 2.818081 2.419558 1.396799 0.000000 1.092224 2.146593 3.418228 3.883114 3.406275 2.162767 0.000000 2.148850 1.091046 2.175714 3.424461 3.885626 3.407124 2.463533 0.000000 3.882470 3.422504 2.172443 1.091649 2.153511 3.407093 4.974682 4.331403 0.000000 3.407193 3.887502 3.422436 2.149049 1.092238 2.161411 4.311834 4.977785 2.471627 0.000000 2.164955 3.410439 3.909826 3.408880 2.163808 1.091761 2.494281 4.304736 4.307665 2.494578 0.000000 3.769021 2.502798 1.450224 2.478924 3.755932 4.267938 4.646861 2.738481 2.692025 4.626670 5.359691 0.000000 4.526371 3.151387 2.617493 3.837283 5.028428 5.316297 5.194504 2.878236 4.088709 5.959841 6.388791 1.450191 0.000000 4.461891 3.208179 3.152010 4.430129 5.407785 5.428243 4.927488 2.704444 4.871102 6.394765 6.424452 2.502991 1.414496 0.000000 5.816232 4.429036 3.836905 4.954160 6.224671 6.596904 6.456497 4.058975 5.018524 7.102739 7.677276 2.478714 1.415628 2.431092 0.000000 5.666102 4.461655 4.526874 5.817342 6.784252 6.727273 5.974248 3.765250 6.223026 7.776651 7.686449 3.769121 2.432184 1.388797 2.790791 0.000000 3.767236 2.706202 2.880111 4.061140 4.834830 4.720057 4.191151 2.344823 4.645694 5.822164 5.650850 2.739401 2.176082 1.091094 3.424693 2.148635 0.000000 6.783175 5.406734 5.028240 6.224957 7.450122 7.699529 7.285829 4.832492 6.338442 8.366466 8.758399 3.755822 2.436322 2.795365 1.390058 2.414919 3.885747 0.000000 6.221507 4.869728 4.087894 5.017904 6.337493 6.860797 6.943236 4.643642 4.918216 7.128267 7.944207 2.691579 2.172394 3.422452 1.091651 3.882334 4.331670 2.153507 0.000000 6.726631 5.427518 5.316476 6.597682 7.700123 7.764224 7.083159 4.717755 6.862176 8.670967 8.770731 4.267974 2.818149 2.422806 2.419516 1.399145 3.407057 1.396803 3.407067 0.000000 5.974685 4.927588 5.195224 6.457886 7.287323 7.084301 6.134269 4.189504 6.944947 8.283631 7.961942 4.647014 3.418167 2.146570 3.882977 1.092228 2.463069 3.406228 4.974548 2.162737 0.000000 7.775250 6.393489 5.959439 7.102758 8.366139 8.670002 8.281792 5.819758 7.129006 9.251535 9.736103 4.626454 3.422493 3.887598 2.149027 3.407181 4.977902 1.092237 2.471609 2.161453 4.311833 0.000000 7.685728 6.423673 6.388968 7.678103 8.759043 8.770721 7.960649 5.648503 7.945682 9.737162 9.754186 5.359726 3.909893 3.410529 3.408865 2.164950 4.304554 2.163843 4.307684 1.091759 2.494240 2.494693 0.000000 4.746248 3.618311 2.345761 2.765322 4.138146 4.965095 5.707231 3.973953 2.469675 4.788220 6.029217 1.321993 2.345739 3.618271 2.765239 4.746119 3.974429 4.138026 2.469487 4.965009 5.707096 4.788021 6.029132 0.000000 1.7760998 0.4003085 0.3400550 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= 259 259 259 259 259 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -575.718945490879 -575.755123716187 -0.036178225308 -575.887559957136 -0.132436240949 -575.913362841516 -0.025802884380 -575.915897948821 -0.002535107305 -575.918400367867 -0.002502419046 -575.919111340378 -0.000710972511 -575.919326303896 -0.000214963518 -575.919384163360 -0.000057859464 -575.919397387891 -0.000013224531 -575.919404973437 -0.000007585546 -575.919408193946 -0.000003220509 -575.919409610833 -0.000001416888 -575.919410288196 -0.000000677363 -575.919410691720 -0.000000403523 -575.919411065408 -0.000000373688 -575.919411242620 -0.000000177212 -575.919411283822 -0.000000041203 -575.919411288521 -0.000000004698 -575.919411288831 -0.000000000310 -575.919411288849 -0.000000000018 -575.919411288869 -0.000000000019 -575.919411288869 -0.000000000001 -575.919411289 23 2.0427 5.697992148797e+02 -2.877239207563e+03 9.607030153547e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572719846 LenY= 1572651805 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. 2.0427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C H H H H H C C C C C H C H C H H H O 13 13 13 13 13 13 1 1 1 1 1 13 13 13 13 13 1 13 1 13 1 1 1 17 -0.01935 0.03816 0.00529 0.03511 -0.02482 0.03173 0.00136 -0.00204 -0.00238 0.00139 -0.00257 0.06977 0.00533 0.03816 0.03511 -0.01933 -0.00204 -0.02480 -0.00237 0.03170 0.00136 0.00139 -0.00257 0.37568 -10.87900 21.45025 2.97425 19.73566 -13.95020 17.83292 3.03998 -4.56939 -5.30885 3.09624 -5.74435 39.21733 2.99675 21.44958 19.73733 -10.86778 -4.56565 -13.93888 -5.30592 17.81928 3.03921 3.09564 -5.74010 -113.86706 -3.88190 7.65398 1.06129 7.04217 -4.97778 6.36323 1.08474 -1.63047 -1.89433 1.10482 -2.04973 13.99372 1.06932 7.65374 7.04277 -3.87789 -1.62914 -4.97374 -1.89328 6.35836 1.08447 1.10460 -2.04821 -40.63060 -3.62884 7.15503 0.99210 6.58311 -4.65329 5.94842 1.01403 -1.52419 -1.77084 1.03279 -1.91611 13.08149 0.99961 7.15481 6.58366 -3.62510 -1.52294 -4.64951 -1.76986 5.94387 1.01377 1.03260 -1.91469 -37.98196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.045816 -0.076256 0.079864 -0.061948 0.043878 -0.079658 0.004693 -0.000972 0.009135 0.003950 0.010193 -0.349383 0.079743 -0.076123 -0.061749 0.045771 -0.001001 0.043820 0.009124 -0.079514 0.004688 0.003955 0.010194 2.794724 0.015785 -0.011773 0.051339 -0.026368 0.023511 -0.060633 -0.000837 0.005704 -0.001432 0.000028 -0.006981 -0.319309 0.051295 -0.011561 -0.026172 0.015708 0.005707 0.023444 -0.001446 -0.060509 -0.000836 0.000023 -0.006975 -2.088818 -0.061601 0.088029 -0.131203 0.088316 -0.067389 0.140290 -0.003856 -0.004732 -0.007704 -0.003978 -0.003212 0.668692 -0.131037 0.087684 0.087921 -0.061478 -0.004706 -0.067265 -0.007679 0.140023 -0.003853 -0.003978 -0.003219 -0.705906 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.010874 -0.008240 0.080624 -0.024394 0.013612 -0.007775 0.001696 -0.006025 0.001410 0.004655 0.010241 -0.000000 -0.080682 0.008362 0.024578 -0.010922 0.006015 -0.013661 -0.001417 0.007881 -0.001696 -0.004653 -0.010227 -0.000226 0.009895 -0.036667 0.048730 -0.048982 0.017135 -0.036552 0.000612 0.003371 0.009650 -0.000251 -0.002214 0.015941 0.048878 -0.036823 -0.049129 0.009987 0.003375 0.017240 0.009670 -0.036761 0.000620 -0.000244 -0.002202 -1.076806 -0.043877 0.095421 -0.021769 0.108020 -0.043127 0.087688 -0.000646 -0.005768 -0.005605 -0.000909 0.003818 0.000099 0.021726 -0.095449 -0.108025 0.043888 0.005790 0.043129 0.005604 -0.087705 0.000647 0.000904 -0.003828 0.000214 -0.1045 0.4139 0.9043 -0.3797 0.8238 -0.4209 0.9192 0.3873 -0.071 -0.0828 0.0332 0.0496 -11.115 4.454 6.66 -3.966 1.589 2.377 -3.707 1.486 2.222 1 C 13 0.8451 -0.3776 0.3786 0.5117 0.7765 -0.3678 -0.1551 0.5045 0.8494 -0.089 -0.0624 0.1514 -11.943 -8.374 20.317 -4.262 -2.988 7.25 -3.984 -2.793 6.777 2 C 13 -0.2726 0.2104 0.9388 -0.5643 0.7554 -0.3331 0.7793 0.6206 0.0871 -0.1502 7.0E-4 0.1495 -20.159 0.095 20.064 -7.193 0.034 7.159 -6.724 0.032 6.693 3 C 13 -0.2304 0.8064 -0.5446 0.9449 0.3191 0.0728 -0.2325 0.4978 0.8355 -0.0924 -0.074 0.1663 -12.393 -9.925 22.317 -4.422 -3.541 7.963 -4.134 -3.311 7.444 4 C 13 -0.1574 0.3731 0.9144 -0.5109 0.7616 -0.3987 0.8451 0.5299 -0.0707 -0.0879 0.037 0.051 -11.8 4.959 6.841 -4.211 1.77 2.441 -3.936 1.654 2.282 5 C 13 -0.4348 0.8204 -0.3714 0.8893 0.4561 -0.0336 -0.1418 0.3449 0.9279 -0.0962 -0.0823 0.1785 -12.91 -11.039 23.949 -4.607 -3.939 8.546 -4.306 -3.682 7.989 6 C 13 -0.1152 0.2504 0.9613 -0.2441 0.9309 -0.2717 0.9629 0.2659 0.0462 -0.0041 -0.0011 0.0052 -2.186 -0.583 2.77 -0.78 -0.208 0.988 -0.729 -0.195 0.924 7 H 1 -0.1823 0.3245 0.9282 0.8633 0.5047 -0.007 -0.4707 0.8 -0.3721 -0.0074 -0.0045 0.0119 -3.954 -2.413 6.366 -1.411 -0.861 2.272 -1.319 -0.805 2.124 8 H 1 -0.3662 0.3984 0.841 0.2335 0.9142 -0.3313 0.9008 -0.075 0.4278 -0.0146 0.001 0.0136 -7.769 0.512 7.257 -2.772 0.183 2.589 -2.591 0.171 2.421 9 H 1 -0.1959 0.3967 0.8968 -0.5234 0.731 -0.4378 0.8292 0.5552 -0.0644 -0.0043 -0.0028 0.0071 -2.308 -1.473 3.781 -0.824 -0.526 1.349 -0.77 -0.491 1.261 10 H 1 -0.3943 0.8325 -0.3893 -0.1446 0.3622 0.9208 0.9076 0.4193 -0.0224 -0.0136 -0.0014 0.015 -7.266 -0.727 7.992 -2.593 -0.259 2.852 -2.424 -0.242 2.666 11 H 1 0.9999 1.0E-4 -0.0157 -1.0E-4 1.0 -1.0E-4 0.0157 1.0E-4 0.9999 -0.3496 -0.3193 0.6689 -46.917 -42.848 89.766 -16.741 -15.289 32.031 -15.65 -14.293 29.943 12 C 13 -0.2735 -0.2107 0.9385 0.564 0.7552 0.3339 0.7792 -0.6207 0.0877 -0.1502 6.0E-4 0.1495 -20.15 0.087 20.063 -7.19 0.031 7.159 -6.721 0.029 6.692 13 C 13 0.8445 0.3774 0.38 -0.5123 0.776 0.368 -0.156 -0.5054 0.8487 -0.089 -0.0623 0.1513 -11.937 -8.366 20.302 -4.259 -2.985 7.244 -3.982 -2.79 6.772 14 C 13 0.2288 0.8062 0.5456 0.945 -0.3184 0.0743 -0.2337 -0.4986 0.8347 -0.0923 -0.0739 0.1662 -12.386 -9.916 22.302 -4.42 -3.538 7.958 -4.132 -3.308 7.439 15 C 13 -0.1055 -0.4145 0.9039 0.3792 0.8235 0.4219 0.9193 -0.3872 -0.0703 -0.0828 0.0332 0.0496 -11.107 4.45 6.657 -3.963 1.588 2.375 -3.705 1.484 2.22 16 C 13 -0.1831 -0.3256 0.9276 0.8638 -0.5038 -0.0063 0.4694 0.8001 0.3735 -0.0074 -0.0045 0.0119 -3.95 -2.419 6.37 -1.41 -0.863 2.273 -1.318 -0.807 2.125 17 H 1 -0.1584 -0.3735 0.914 0.51 0.7617 0.3997 0.8455 -0.5294 -0.0699 -0.0879 0.0369 0.051 -11.792 4.955 6.837 -4.208 1.768 2.44 -3.934 1.653 2.281 18 C 13 -0.367 -0.3988 0.8404 -0.2338 0.914 0.3316 0.9004 0.0748 0.4287 -0.0146 9.0E-4 0.0136 -7.769 0.507 7.262 -2.772 0.181 2.591 -2.591 0.169 2.422 19 H 1 0.4343 0.8203 0.3722 0.8894 -0.456 -0.0328 -0.1428 -0.3453 0.9276 -0.0961 -0.0822 0.1783 -12.901 -11.03 23.931 -4.603 -3.936 8.539 -4.303 -3.679 7.982 20 C 13 -0.1162 -0.2511 0.961 0.2439 0.9307 0.2727 0.9628 -0.266 0.0469 -0.0041 -0.0011 0.0052 -2.186 -0.582 2.768 -0.78 -0.208 0.988 -0.729 -0.194 0.923 21 H 1 -0.1966 -0.3969 0.8966 0.5226 0.7313 0.4383 0.8296 -0.5547 -0.0637 -0.0043 -0.0028 0.0071 -2.307 -1.473 3.78 -0.823 -0.526 1.349 -0.77 -0.491 1.261 22 H 1 0.3937 0.8323 0.3902 -0.1455 -0.3627 0.9205 0.9076 -0.4192 -0.0217 -0.0136 -0.0014 0.015 -7.261 -0.727 7.988 -2.591 -0.259 2.85 -2.422 -0.243 2.664 23 H 1 PT1309.200S 2026-01-27T18:30:01.000 -10.31484 -10.31432 -10.31431 -10.31114 -10.31113 -10.31045 -10.31044 -10.30990 -10.30989 -1.18594 -0.96860 -0.96117 -0.88472 -0.85637 -0.84974 -0.84631 -0.76706 -0.72008 -0.70676 -0.69684 -0.66160 -0.63557 -0.61190 -0.57628 -0.57516 -0.56238 -0.54327 -0.54264 -0.52620 -0.52544 -0.51652 -0.50976 -0.47618 -0.47318 -0.46849 -0.45391 -0.43842 -0.43243 -0.42657 -0.37667 -0.34890 -0.34832 -0.34648 -0.23118 0.02907 0.04750 0.05236 0.09932 0.14468 0.15176 0.18186 0.18845 0.19629 0.20589 0.21070 0.22499 0.22766 0.24012 0.24126 0.24975 0.28902 0.31363 0.34076 0.34344 0.35480 0.35994 0.36987 0.37024 0.37801 0.39763 0.39950 0.43304 0.44420 0.45183 0.47916 0.48958 0.49463 0.51188 0.51689 0.52487 0.52994 0.53359 0.54848 0.55389 0.56299 0.56649 0.57222 0.57910 0.59498 0.61185 0.62862 0.63503 0.65031 0.67134 0.67620 0.68631 0.69026 0.70584 0.72120 0.72860 0.73418 0.73531 0.75072 0.75092 0.75845 0.76188 0.77190 0.77745 0.79980 0.80132 0.80444 0.80902 0.82167 0.82459 0.82668 0.84957 0.85474 0.88032 0.89039 0.89195 0.90543 0.93145 0.95042 0.97252 1.01200 1.02842 1.04675 1.07887 1.12129 1.13264 1.17194 1.17509 1.21317 1.26910 1.27052 1.28128 1.29850 1.31666 1.31744 1.33713 1.34003 1.35109 1.35719 1.37574 1.37806 1.38522 1.40870 1.40953 1.47746 1.54479 1.56143 1.59719 1.61430 1.72296 1.73885 1.74251 1.75567 1.78267 1.79147 1.79437 1.80672 1.81477 1.81825 1.82993 1.83239 1.83607 1.83905 1.84263 1.85518 1.85954 1.86915 1.88308 1.88590 1.92400 1.92750 1.96750 1.99538 2.00688 2.02233 2.03746 2.05935 2.05941 2.06894 2.06920 2.08008 2.08442 2.13627 2.17901 2.18686 2.19040 2.20637 2.21838 2.21976 2.22816 2.23424 2.26215 2.35044 2.35985 2.36205 2.37007 2.38035 2.38815 2.38824 2.39794 2.42330 2.42770 2.45833 2.47118 2.53523 2.59921 2.60805 2.62551 2.67539 2.69235 2.70387 2.70469 2.71454 2.72118 2.73069 2.76260 2.80330 2.81221 2.81351 2.81888 2.82546 2.94710 2.94731 2.95848 2.95870 3.02306 3.03361 3.09881 3.14179 3.17532 3.20896 3.24431 3.31820 3.38996 3.57218 3.71182 3.72233 -19.33266 -10.36499 -10.33395 -10.33392 -10.31290 -10.31287 -10.31228 -10.31227 -10.31203 -10.31201 -10.31145 -10.31144 -10.30795 -10.30794 -1.12136 -0.96259 -0.95831 -0.87283 -0.85171 -0.84664 -0.84379 -0.74782 -0.71060 -0.70379 -0.69407 -0.65271 -0.62386 -0.59918 -0.56456 -0.56034 -0.54621 -0.53834 -0.51930 -0.51895 -0.51521 -0.51499 -0.49346 -0.46663 -0.45079 -0.44978 -0.44123 -0.43014 -0.42797 -0.35395 -0.34209 -0.33970 -0.33591 -0.10866 -0.01284 0.04521 0.05302 0.05883 0.13014 0.14588 0.15307 0.18233 0.18906 0.19861 0.20781 0.21772 0.22744 0.22949 0.24090 0.24262 0.25907 0.29976 0.32501 0.34528 0.34843 0.35625 0.36146 0.37144 0.37322 0.38217 0.39935 0.40411 0.43451 0.44739 0.45615 0.48419 0.49176 0.49547 0.51815 0.51968 0.53000 0.53367 0.54249 0.55200 0.55749 0.56559 0.56854 0.57508 0.58302 0.60759 0.61493 0.63303 0.63991 0.65295 0.67411 0.68376 0.69358 0.69547 0.70610 0.72343 0.72983 0.73612 0.73693 0.75234 0.75667 0.75958 0.76346 0.77742 0.77932 0.80359 0.80400 0.80667 0.81110 0.82432 0.82677 0.82982 0.85162 0.85812 0.88507 0.89442 0.89467 0.90827 0.93358 0.95245 0.97704 1.01895 1.03361 1.05576 1.09969 1.12566 1.13473 1.17555 1.17886 1.23265 1.27219 1.28098 1.29468 1.30101 1.31974 1.32048 1.34199 1.34497 1.35465 1.35939 1.37993 1.38018 1.39228 1.41174 1.41247 1.49027 1.55815 1.56868 1.60611 1.61682 1.72762 1.74052 1.74556 1.75900 1.78628 1.79490 1.79547 1.81140 1.81805 1.82461 1.83142 1.83412 1.84115 1.84249 1.84826 1.85934 1.86117 1.87641 1.88375 1.88890 1.92533 1.92883 1.97484 2.00045 2.01331 2.02434 2.04204 2.06082 2.06087 2.06941 2.07532 2.08526 2.09026 2.14497 2.18697 2.19300 2.19779 2.20853 2.22169 2.22365 2.22974 2.23845 2.26780 2.35391 2.36265 2.36501 2.37553 2.38382 2.39132 2.39278 2.40319 2.42579 2.43026 2.46415 2.48502 2.54440 2.61141 2.61909 2.65035 2.69244 2.69529 2.70816 2.71368 2.72679 2.74208 2.78988 2.79646 2.81087 2.81335 2.81507 2.81988 2.83471 2.94929 2.94992 2.96008 2.96106 3.02817 3.06001 3.11651 3.14453 3.17912 3.21177 3.25205 3.32716 3.41254 3.60066 3.71569 3.72538 0.0022 -1.7022 0.0003 1.7022 -66.1607 -76.4377 -84.3770 -0.0046 2.0686 0.0061 9.4978 -0.7792 -8.7185 -0.0046 2.0686 0.0061 0.0075 -8.0866 -0.0082 -0.0037 -3.5755 0.0375 0.0194 3.1314 0.0010 15.4242 -2988.6256 -721.2913 -187.3188 -0.1048 59.8356 -0.0073 0.0133 3.4822 0.0185 -624.2599 -644.2649 -146.5801 0.0122 -7.9521 0.0064 GINC-BERON204 GRUFOR 2026-01-27T00:00:00.000 0 coordenadas BP 0 3 con su multiplicidad 0 3 0 3 Version=ES64L-G16RevC.02 HF=-575.9194113 S2=2.042705 S2-1=0. S2A=2.001114 RMSD=2.497e-09 Dipole=0.000877,-0.669699,0.0001263 Quadrupole=7.0613491,-0.5793345,-6.4820146,-0.0033862,1.5379624,0.0045696 PG=C01 [X(C13H10O1)] 0 -2.77463 -1.551299 0.570397 0 -1.506031 -0.986559 0.55075 0 -1.308649 0.310187 0.021302 0 -2.437699 1.027808 -0.44152 0 -3.703509 0.454706 -0.401809 0 -3.880886 -0.838607 0.095108 0 -2.906642 -2.556486 0.976754 0 -0.662376 -1.540549 0.965144 0 -2.306464 2.029904 -0.854167 0 -4.561126 1.020579 -0.772302 0 -4.875563 -1.288041 0.118947 0 -0.000067 0.934913 -0.000628 0 1.308483 0.310182 -0.02215 0 1.506606 -0.986207 -0.55217 0 2.436996 1.027672 0.442252 0 2.775377 -1.550683 -0.570713 0 0.663918 -1.540281 -0.968541 0 3.702949 0.454845 0.403607 0 2.305106 2.02952 0.855298 0 3.881041 -0.838201 -0.09376 0 2.907974 -2.555583 -0.977599 0 4.560039 1.020691 0.775356 0 4.875775 -1.28755 -0.116735 0 -0.000065 2.256906 -0.000768 Gaussian 16 27-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UwB97XD def2SVP SP #pwB97xD/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 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;18;20;24;7;8;9;10;11;17;19;21;22;23/rA:24nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7746,-1.5513,.5704;-1.506,-.9866,.5507;-1.3086,.3102,.0213;-2.4377,1.0278,-.4415;-3.7035,.4547,-.4018;-3.8809,-.8386,.0951;-2.9066,-2.5565,.9768;-.6624,-1.5405,.9651;-2.3065,2.0299,-.8542;-4.5611,1.0206,-.7723;-4.8756,-1.288,.1189;-.0001,.9349,-.0006;1.3085,.3102,-.0221;1.5066,-.9862,-.5522;2.437,1.0277,.4423;2.7754,-1.5507,-.5707;.6639,-1.5403,-.9685;3.7029,.4548,.4036;2.3051,2.0295,.8553;3.881,-.8382,-.0938;2.908,-2.5556,-.9776;4.56,1.0207,.7754;4.8758,-1.2875,-.1167;-.0001,2.2569,-.0008; chk=A2_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 BP en singlete con la multiplicidad 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 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 1 12 1 12 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0135872302 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.388762 0.000000 2.432229 1.414505 0.000000 2.790930 2.431107 1.415605 0.000000 2.414965 2.795268 2.436240 1.390071 0.000000 1.399154 2.422692 2.818081 2.419558 1.396799 0.000000 1.092224 2.146593 3.418228 3.883114 3.406275 2.162767 0.000000 2.148850 1.091046 2.175714 3.424461 3.885626 3.407124 2.463533 0.000000 3.882470 3.422504 2.172443 1.091649 2.153511 3.407093 4.974682 4.331403 0.000000 3.407193 3.887502 3.422436 2.149049 1.092238 2.161411 4.311834 4.977785 2.471627 0.000000 2.164955 3.410439 3.909826 3.408880 2.163808 1.091761 2.494281 4.304736 4.307665 2.494578 0.000000 3.769021 2.502798 1.450224 2.478924 3.755932 4.267938 4.646861 2.738481 2.692025 4.626670 5.359691 0.000000 4.526371 3.151387 2.617493 3.837283 5.028428 5.316297 5.194504 2.878236 4.088709 5.959841 6.388791 1.450191 0.000000 4.461891 3.208179 3.152010 4.430129 5.407785 5.428243 4.927488 2.704444 4.871102 6.394765 6.424452 2.502991 1.414496 0.000000 5.816232 4.429036 3.836905 4.954160 6.224671 6.596904 6.456497 4.058975 5.018524 7.102739 7.677276 2.478714 1.415628 2.431092 0.000000 5.666102 4.461655 4.526874 5.817342 6.784252 6.727273 5.974248 3.765250 6.223026 7.776651 7.686449 3.769121 2.432184 1.388797 2.790791 0.000000 3.767236 2.706202 2.880111 4.061140 4.834830 4.720057 4.191151 2.344823 4.645694 5.822164 5.650850 2.739401 2.176082 1.091094 3.424693 2.148635 0.000000 6.783175 5.406734 5.028240 6.224957 7.450122 7.699529 7.285829 4.832492 6.338442 8.366466 8.758399 3.755822 2.436322 2.795365 1.390058 2.414919 3.885747 0.000000 6.221507 4.869728 4.087894 5.017904 6.337493 6.860797 6.943236 4.643642 4.918216 7.128267 7.944207 2.691579 2.172394 3.422452 1.091651 3.882334 4.331670 2.153507 0.000000 6.726631 5.427518 5.316476 6.597682 7.700123 7.764224 7.083159 4.717755 6.862176 8.670967 8.770731 4.267974 2.818149 2.422806 2.419516 1.399145 3.407057 1.396803 3.407067 0.000000 5.974685 4.927588 5.195224 6.457886 7.287323 7.084301 6.134269 4.189504 6.944947 8.283631 7.961942 4.647014 3.418167 2.146570 3.882977 1.092228 2.463069 3.406228 4.974548 2.162737 0.000000 7.775250 6.393489 5.959439 7.102758 8.366139 8.670002 8.281792 5.819758 7.129006 9.251535 9.736103 4.626454 3.422493 3.887598 2.149027 3.407181 4.977902 1.092237 2.471609 2.161453 4.311833 0.000000 7.685728 6.423673 6.388968 7.678103 8.759043 8.770721 7.960649 5.648503 7.945682 9.737162 9.754186 5.359726 3.909893 3.410529 3.408865 2.164950 4.304554 2.163843 4.307684 1.091759 2.494240 2.494693 0.000000 4.746248 3.618311 2.345761 2.765322 4.138146 4.965095 5.707231 3.973953 2.469675 4.788220 6.029217 1.321993 2.345739 3.618271 2.765239 4.746119 3.974429 4.138026 2.469487 4.965009 5.707096 4.788021 6.029132 0.000000 1.7760998 0.4003085 0.3400550 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= 259 259 259 259 259 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -575.925314141748 -575.942432371661 -0.017118229913 -576.006984734747 -0.064552363086 -576.009499398011 -0.002514663263 -576.010915638269 -0.001416240259 -576.011226537488 -0.000310899219 -576.011325472976 -0.000098935488 -576.011390986146 -0.000065513169 -576.011409564598 -0.000018578452 -576.011411576838 -0.000002012240 -576.011411936523 -0.000000359685 -576.011411998226 -0.000000061703 -576.011412020566 -0.000000022340 -576.011412028973 -0.000000008407 -576.011412032560 -0.000000003587 -576.011412034221 -0.000000001660 -576.011412035031 -0.000000000810 -576.011412035311 -0.000000000281 -576.011412035411 -0.000000000100 -576.011412035453 -0.000000000042 -576.011412035459 -0.000000000006 -576.011412035 21 -0.0000 5.696355133483e+02 -2.877532121257e+03 9.610676298336e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572719846 LenY= 1572651805 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 C C C C C C H H H H H C C C C C H C H C H H H O 13 13 13 13 13 13 1 1 1 1 1 13 13 13 13 13 1 13 1 13 1 1 1 17 -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 -0.00001 0.00002 -0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00015 -0.00003 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00005 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00005 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 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0.1098 -0.0984 0.776 -0.623 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 4 C 13 0.7198 -0.6104 0.3305 0.6828 0.5369 -0.4955 0.125 0.5824 0.8032 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 5 C 13 0.0916 -0.213 0.9728 0.8934 0.4491 0.0142 -0.4399 0.8677 0.2314 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 6 C 13 0.6734 -0.4867 0.5565 0.6368 0.7643 -0.1021 -0.3756 0.4231 0.8246 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 7 H 1 0.2663 0.5106 0.8175 0.4394 0.6906 -0.5745 0.8579 -0.5122 0.0404 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 8 H 1 -0.4813 -0.4986 0.7209 0.5099 0.5097 0.6929 0.713 -0.7012 -0.0089 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 9 H 1 0.9134 -0.2579 0.315 0.403 0.6818 -0.6105 -0.0573 0.6846 0.7267 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 10 H 1 0.0719 -0.1185 0.9904 -0.3619 0.9222 0.1366 0.9294 0.3682 -0.0234 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 11 H 1 0.9978 3.0E-4 0.0664 -2.0E-4 1.0 -3.0E-4 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