Gaussian 16 27-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 (5D, 7F) def2SVP UwB97XD def2SVP SP #pwB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile,read) SCF=(XQC) nosymm 168.14979999999997 0 3 AuxInfo=1/0/N:1;3;5;6;7;8;10;11;15;16;17;18;20;21;2;4;9;12;13;14;19;22;23;24;25;26/rA:26nC0H0C0H0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.627,1.4959,.3805;.7371,2.219,1.1992;-.627,1.4959,-.3805;-.7371,2.2191,-1.1992;-1.7226,.6317,-.1179;-2.9113,.7109,-.8968;-1.6766,-.3454,.9158;-3.9825,-.1353,-.6535;-2.9707,1.4529,-1.6974;-2.7554,-1.1857,1.1503;-3.9148,-1.0894,.3706;-4.8843,-.0565,-1.265;-2.6978,-1.9287,1.9493;-4.7603,-1.7542,.5589;1.7226,.6317,.1179;2.9113,.7109,.8968;1.6766,-.3454,-.9158;3.9825,-.1353,.6535;2.9707,1.4529,1.6974;2.7554,-1.1857,-1.1504;3.9148,-1.0894,-.3706;4.8843,-.0565,1.265;2.6978,-1.9286,-1.9493;4.7603,-1.7542,-.5589;-.7737,-.4291,1.5259;.7737,-.4291,-1.5259; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=B2_solv-mal_b.log chk=B2_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 stilbeno E 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 25 26 12 1 12 1 12 12 12 12 1 12 12 1 1 1 12 12 12 12 1 12 12 1 1 1 1 1 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 1 0 0 0 0 1 0 0 1 1 1 0 0 0 0 1 0 0 1 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 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) 0.10000e-02 0.10000e-05 F 26 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 -0.0150802227 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 0 168.14979999999997 AuxInfo=1/0/N:1;3;5;6;7;8;10;11;15;16;17;18;20;21;2;4;9;12;13;14;19;22;23;24;25;26/rA:26nC0H0C0H0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.627,1.4959,.3805;.7371,2.219,1.1992;-.627,1.4959,-.3805;-.7371,2.219,-1.1992;-1.7226,.6317,-.1179;-2.9113,.7109,-.8968;-1.6766,-.3454,.9158;-3.9825,-.1353,-.6535;-2.9707,1.4529,-1.6974;-2.7554,-1.1857,1.1503;-3.9148,-1.0894,.3706;-4.8843,-.0565,-1.265;-2.6978,-1.9287,1.9493;-4.7603,-1.7542,.5589;1.7226,.6317,.1179;2.9113,.7109,.8968;1.6766,-.3454,-.9158;3.9825,-.1353,.6535;2.9707,1.4529,1.6974;2.7554,-1.1857,-1.1504;3.9148,-1.0894,-.3706;4.8843,-.0565,1.265;2.6978,-1.9286,-1.9493;4.7603,-1.7542,-.5589;-.7737,-.4291,1.5259;.7737,-.4291,-1.5259; 0.000000 1.097873 0.000000 1.466913 2.208934 0.000000 2.208934 2.815312 1.097872 0.000000 2.552620 3.210056 1.419880 2.158733 0.000000 3.842816 4.469715 2.469913 2.663234 1.423373 0.000000 2.997268 3.533065 2.484440 3.454320 1.423133 2.434285 0.000000 4.997753 5.590177 3.740892 4.046339 2.445883 1.386608 2.797167 0.000000 4.154931 4.767141 2.688673 2.413340 2.174207 1.093170 3.425999 2.153011 0.000000 4.384599 4.877753 3.750287 4.602863 2.445013 2.795035 1.387448 2.421383 3.888204 0.000000 5.226089 5.768235 4.249386 4.848465 2.829582 2.419586 2.420815 1.401346 3.410414 1.400513 0.000000 5.957597 6.546095 4.617029 4.730932 3.433132 2.148843 3.889644 1.092482 2.475266 3.411982 2.163855 0.000000 5.024256 5.437322 4.630729 5.564235 3.432132 3.887544 2.148866 3.411938 4.980714 1.092514 2.162802 4.314857 0.000000 6.294353 6.813129 5.341351 5.921491 3.921556 3.408073 3.409059 2.167043 4.310336 2.166265 1.091974 2.494897 2.493528 0.000000 1.419880 2.158734 2.552622 3.210059 3.453177 4.744273 3.625683 5.807802 5.098675 4.941774 5.899624 6.785064 5.426677 6.922056 0.000000 2.469914 2.663235 3.842817 4.469719 4.744273 6.092511 4.707918 7.116389 6.471327 5.981026 7.079044 8.126116 6.287806 8.065009 1.423373 0.000000 2.484440 3.454320 2.997269 3.533068 3.625684 4.707921 3.820822 5.669008 5.044011 4.961628 5.785476 6.576557 5.463575 6.752291 1.423132 2.434284 0.000000 3.740892 4.046340 4.997754 5.590180 5.807801 7.116389 5.669005 8.071451 7.509726 6.837318 7.959687 9.072332 7.037083 8.891908 2.445883 1.386608 2.797167 0.000000 2.688674 2.413340 4.154932 4.767143 5.098674 6.471326 5.044007 7.509724 6.842923 6.328498 7.458795 8.529723 6.605299 8.446932 2.174208 1.093170 3.425999 2.153011 0.000000 3.750288 4.602864 4.384601 4.877757 4.941776 5.981030 4.961628 6.837322 6.328504 5.971785 6.842065 7.723601 6.316398 7.728578 2.445013 2.795035 1.387449 2.421383 3.888205 0.000000 4.249385 4.848465 5.226090 5.768238 5.899624 7.079045 5.785473 7.959688 7.458798 6.842061 7.864553 8.904569 7.057761 8.750043 2.829582 2.419586 2.420815 1.401347 3.410414 1.400512 0.000000 4.617029 4.730932 5.957598 6.546097 6.785063 8.126115 6.576552 9.072331 8.529724 7.723595 8.904566 10.090999 7.839747 9.818369 3.433132 2.148842 3.889643 1.092481 2.475265 3.411982 2.163855 0.000000 4.630727 5.564235 5.024256 5.437325 5.426678 6.287809 5.463575 7.037087 6.605304 6.316398 7.057766 7.839753 6.656642 7.870497 3.432131 3.887543 2.148865 3.411937 4.980713 1.092512 2.162801 4.314856 0.000000 5.341350 5.921490 6.294354 6.813132 6.922056 8.065010 6.752287 8.891909 8.446935 7.728574 8.750043 9.818372 7.870491 9.586038 3.921555 3.408072 3.409058 2.167043 4.310335 2.166264 1.091973 2.494896 2.493527 0.000000 2.641904 3.066268 2.713205 3.800016 2.174263 3.426064 1.092846 3.890008 4.331058 2.154193 3.411286 4.982484 2.475872 4.310912 3.055997 3.908261 3.460174 4.844419 4.194289 4.493243 5.100436 5.676303 5.135810 6.060341 0.000000 2.713203 3.800015 2.641904 3.066269 3.055999 3.908265 3.460175 4.844424 4.194294 4.493245 5.100441 5.676309 5.135812 6.060347 2.174262 3.426064 1.092846 3.890007 4.331058 2.154194 3.411285 4.982483 2.475872 4.310911 3.421626 0.000000 1.7881637 0.3315768 0.3198742 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= 269 269 269 269 269 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -540.003524173016 -540.033315452500 -0.029791279484 -540.065086404883 -0.031770952383 -540.069452016829 -0.004365611947 -540.070302337670 -0.000850320841 -540.070702171974 -0.000399834304 -540.070752888599 -0.000050716625 -540.070766690258 -0.000013801659 -540.070773351840 -0.000006661583 -540.070775967564 -0.000002615724 -540.070776367725 -0.000000400161 -540.070776496650 -0.000000128925 -540.070776514908 -0.000000018258 -540.070776516784 -0.000000001876 -540.070776516979 -0.000000000195 -540.070776516994 -0.000000000015 -540.070776517 16 2.0898 5.338542271089e+02 -2.750838139008e+03 9.259983029613e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572708852 LenY= 1572635511 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. 2.0898 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 C H C H C C C C H C C H H H C C C C H C C H H H H H 13 1 13 1 13 13 13 13 1 13 13 1 1 1 13 13 13 13 1 13 13 1 1 1 1 1 0.10371 0.00300 0.10371 0.00300 -0.02816 0.04493 0.04866 -0.03560 -0.00360 -0.03616 0.04879 0.00179 0.00183 -0.00381 -0.02816 0.04493 0.04866 -0.03560 -0.00360 -0.03616 0.04879 0.00179 0.00183 -0.00381 -0.00358 -0.00358 58.29703 6.71452 58.29698 6.71442 -15.82876 25.25298 27.35013 -20.01005 -8.03931 -20.32400 27.42437 4.00971 4.08676 -8.50885 -15.82883 25.25291 27.35021 -20.01000 -8.03929 -20.32400 27.42431 4.00970 4.08676 -8.50884 -8.00979 -8.00983 20.80183 2.39591 20.80181 2.39587 -5.64810 9.01089 9.75921 -7.14008 -2.86863 -7.25211 9.78570 1.43076 1.45826 -3.03617 -5.64812 9.01087 9.75923 -7.14007 -2.86862 -7.25211 9.78568 1.43076 1.45826 -3.03616 -2.85809 -2.85810 19.44580 2.23972 19.44578 2.23969 -5.27991 8.42349 9.12302 -6.67463 -2.68163 -6.77936 9.14779 1.33749 1.36320 -2.83825 -5.27993 8.42346 9.12305 -6.67462 -2.68162 -6.77936 9.14777 1.33749 1.36319 -2.83824 -2.67178 -2.67179 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 -0.244733 -0.043003 -0.244734 -0.043003 0.067896 -0.066714 -0.065981 0.036525 -0.006600 0.042701 -0.073457 -0.000103 0.006465 0.007665 0.067896 -0.066714 -0.065981 0.036525 -0.006600 0.042700 -0.073456 -0.000103 0.006465 0.007665 0.005979 0.005979 0.147643 0.011903 0.147636 0.011904 -0.022235 0.037602 0.037326 -0.018591 0.000548 -0.021998 0.044774 0.001866 -0.002201 0.003250 -0.022236 0.037604 0.037328 -0.018592 0.000548 -0.021999 0.044775 0.001866 -0.002201 0.003250 -0.004193 -0.004193 0.097091 0.031100 0.097097 0.031099 -0.045662 0.029112 0.028655 -0.017934 0.006052 -0.020702 0.028683 -0.001763 -0.004264 -0.010915 -0.045661 0.029110 0.028653 -0.017933 0.006052 -0.020701 0.028681 -0.001763 -0.004264 -0.010915 -0.001786 -0.001786 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 0.316249 0.022990 -0.316246 -0.022990 0.097661 -0.094024 -0.089285 0.051699 -0.004541 0.052815 -0.096595 0.004577 0.005220 0.014411 -0.097661 0.094024 0.089286 -0.051699 0.004541 -0.052816 0.096596 -0.004577 -0.005220 -0.014411 0.003277 -0.003277 -0.293251 0.005392 -0.293253 0.005392 0.057899 -0.088424 -0.089747 0.041876 0.004170 0.045184 -0.102990 -0.002242 0.001075 -0.009804 0.057899 -0.088424 -0.089747 0.041876 0.004170 0.045184 -0.102990 -0.002242 0.001075 -0.009804 0.007477 0.007477 -0.540266 0.037215 0.540266 -0.037215 -0.105031 0.161009 0.160023 -0.082061 -0.009780 -0.078530 0.175994 -0.003966 0.000051 0.003879 0.105031 -0.161009 -0.160023 0.082061 0.009780 0.078530 -0.175993 0.003966 -0.000051 -0.003879 -0.005218 0.005218 -0.6106 0.6958 0.3781 0.6997 0.2505 0.669 0.3708 0.6731 -0.6398 -0.4235 -0.4119 0.8354 -56.829 -55.274 112.103 -20.278 -19.723 40.001 -18.956 -18.437 37.394 1 C 13 0.9114 -0.3945 0.1172 0.3727 0.6705 -0.6415 0.1745 0.6284 0.7581 -0.0523 -0.0109 0.0632 -27.884 -5.83 33.714 -9.95 -2.08 12.03 -9.301 -1.945 11.246 2 H 1 0.6106 0.6958 -0.3781 0.6997 -0.2505 0.669 -0.3708 0.6731 0.6399 -0.4235 -0.4119 0.8354 -56.829 -55.274 112.103 -20.278 -19.723 40.001 -18.956 -18.437 37.394 3 C 13 0.9114 0.3945 0.1172 -0.3727 0.6705 0.6415 0.1745 -0.6284 0.7581 -0.0523 -0.0109 0.0632 -27.884 -5.83 33.714 -9.95 -2.08 12.03 -9.301 -1.945 11.246 4 H 1 -0.397 0.6501 0.6479 0.4156 -0.502 0.7584 0.8183 0.5704 -0.0709 -0.1865 0.0556 0.1309 -25.031 7.459 17.572 -8.932 2.662 6.27 -8.349 2.488 5.861 5 C 13 0.2217 0.7411 -0.6337 0.898 0.0981 0.4289 -0.38 0.6642 0.6437 -0.1282 -0.1192 0.2474 -17.206 -15.997 33.204 -6.14 -5.708 11.848 -5.739 -5.336 11.076 6 C 13 0.1746 -0.6357 0.752 0.9095 0.3968 0.1243 -0.3774 0.6622 0.6474 -0.1275 -0.1172 0.2447 -17.103 -15.727 32.83 -6.103 -5.612 11.715 -5.705 -5.246 10.951 7 C 13 -0.3753 0.6661 0.6445 0.6658 -0.2901 0.6875 0.6449 0.6871 -0.3346 -0.1271 0.0572 0.0699 -17.059 7.681 9.378 -6.087 2.741 3.346 -5.69 2.562 3.128 8 C 13 0.8518 0.5144 0.0992 -0.4495 0.6202 0.6429 0.2692 -0.5922 0.7595 -0.0089 -0.0063 0.0152 -4.726 -3.36 8.086 -1.686 -1.199 2.885 -1.576 -1.121 2.697 9 H 1 -0.3764 0.6651 0.645 0.2731 -0.5856 0.7632 0.8853 0.4634 0.0388 -0.128 0.0557 0.0723 -17.183 7.477 9.706 -6.131 2.668 3.463 -5.732 2.494 3.237 10 C 13 0.4655 -0.4649 0.7531 0.7997 0.5855 -0.1328 -0.3792 0.6641 0.6443 -0.1436 -0.1271 0.2707 -19.272 -17.052 36.324 -6.877 -6.085 12.961 -6.428 -5.688 12.116 11 C 13 -0.3448 0.6604 0.6671 0.7641 -0.2153 0.6081 0.5452 0.7194 -0.4303 -0.0045 -0.0032 0.0077 -2.417 -1.695 4.112 -0.862 -0.605 1.467 -0.806 -0.565 1.372 12 H 1 -0.3869 0.7285 0.5654 0.1839 -0.5399 0.8214 0.9036 0.4218 0.0749 -0.0049 -0.0041 0.009 -2.633 -2.164 4.797 -0.939 -0.772 1.712 -0.878 -0.722 1.6 13 H 1 0.4985 -0.4388 0.7476 -0.3765 0.6673 0.6427 0.7809 0.6018 -0.1674 -0.0197 -0.0011 0.0209 -10.526 -0.61 11.136 -3.756 -0.218 3.974 -3.511 -0.204 3.715 14 H 1 0.397 0.6501 -0.6479 0.4156 0.502 0.7584 0.8183 -0.5704 -0.0709 -0.1865 0.0556 0.1309 -25.031 7.459 17.572 -8.932 2.662 6.27 -8.349 2.488 5.861 15 C 13 -0.2218 0.7411 0.6338 0.898 -0.0981 0.4289 0.38 0.6642 -0.6437 -0.1282 -0.1192 0.2474 -17.206 -15.997 33.204 -6.14 -5.708 11.848 -5.739 -5.336 11.076 16 C 13 0.1746 0.6357 0.752 0.9095 -0.3968 0.1243 0.3774 0.6622 -0.6474 -0.1275 -0.1172 0.2447 -17.103 -15.727 32.83 -6.103 -5.612 11.715 -5.705 -5.246 10.951 17 C 13 0.3754 0.6661 -0.6445 0.6658 0.2901 0.6875 -0.6449 0.6871 0.3346 -0.1271 0.0572 0.0699 -17.059 7.681 9.378 -6.087 2.741 3.346 -5.69 2.562 3.128 18 C 13 0.8518 -0.5144 0.0992 -0.4495 -0.6202 0.6429 0.2692 0.5922 0.7595 -0.0089 -0.0063 0.0152 -4.726 -3.36 8.086 -1.686 -1.199 2.885 -1.576 -1.121 2.697 19 H 1 0.3764 0.6651 -0.645 0.2731 0.5856 0.7632 0.8853 -0.4634 0.0388 -0.128 0.0557 0.0723 -17.183 7.477 9.706 -6.131 2.668 3.463 -5.732 2.494 3.237 20 C 13 0.4655 0.4649 0.7531 0.7997 -0.5855 -0.1328 0.3792 0.6641 -0.6443 -0.1436 -0.1271 0.2707 -19.272 -17.052 36.324 -6.877 -6.085 12.961 -6.428 -5.688 12.116 21 C 13 -0.3448 -0.6604 0.6671 0.7641 0.2153 0.6081 -0.5452 0.7194 0.4303 -0.0045 -0.0032 0.0077 -2.417 -1.695 4.112 -0.862 -0.605 1.467 -0.806 -0.565 1.372 22 H 1 0.3869 0.7285 -0.5653 0.1839 0.5398 0.8214 0.9036 -0.4218 0.0749 -0.0049 -0.0041 0.009 -2.633 -2.164 4.797 -0.939 -0.772 1.712 -0.878 -0.722 1.6 23 H 1 0.4985 0.4388 0.7476 0.3765 0.6673 -0.6427 0.7809 -0.6018 -0.1674 -0.0197 -0.0011 0.0209 -10.526 -0.61 11.136 -3.756 -0.218 3.974 -3.511 -0.204 3.715 24 H 1 -0.3995 0.6439 0.6525 0.3281 0.7651 -0.5541 0.856 0.0073 0.5169 -0.0115 0.001 0.0105 -6.143 0.529 5.614 -2.192 0.189 2.003 -2.049 0.176 1.873 25 H 1 PT877.800S 2026-01-27T18:29:41.000 -10.30906 -10.30823 -10.30823 -10.30818 -10.30817 -10.30635 -10.30634 -10.30624 -10.30624 -0.96605 -0.95707 -0.90309 -0.86101 -0.84477 -0.84387 -0.80444 -0.74341 -0.70089 -0.69686 -0.68423 -0.64997 -0.61119 -0.59822 -0.56858 -0.55668 -0.55020 -0.53032 -0.51580 -0.51362 -0.50961 -0.50698 -0.48529 -0.47413 -0.47243 -0.44346 -0.43927 -0.42638 -0.41903 -0.38119 -0.37780 -0.34760 -0.34473 -0.26492 -0.25877 0.05078 0.05771 0.07530 0.07604 0.14854 0.15099 0.17043 0.17533 0.18999 0.20126 0.20824 0.21299 0.22889 0.22924 0.23360 0.23474 0.24653 0.24746 0.30232 0.34213 0.34294 0.36267 0.36443 0.37349 0.38028 0.38475 0.39285 0.40010 0.43179 0.44411 0.44477 0.46347 0.47830 0.48524 0.49300 0.49382 0.51535 0.52537 0.53158 0.53335 0.54871 0.55323 0.55727 0.55886 0.57206 0.57351 0.58597 0.58958 0.60397 0.60413 0.62086 0.62405 0.64264 0.65119 0.65550 0.68307 0.70684 0.71781 0.72816 0.73046 0.73781 0.74056 0.74872 0.74929 0.76222 0.76919 0.77035 0.77336 0.78076 0.78459 0.78874 0.79063 0.79576 0.81718 0.82847 0.83312 0.84453 0.84506 0.85219 0.88428 0.88700 0.90565 0.90677 0.92651 0.95129 0.99008 1.00764 1.04389 1.06224 1.14337 1.15154 1.16142 1.16858 1.23827 1.24098 1.25489 1.31395 1.31609 1.31864 1.32543 1.32803 1.33347 1.33799 1.34546 1.36449 1.37563 1.38130 1.39462 1.39522 1.40148 1.42647 1.59481 1.59757 1.63952 1.65990 1.71957 1.73315 1.73506 1.74298 1.74785 1.75889 1.79092 1.80984 1.82234 1.82242 1.82664 1.83338 1.83345 1.83794 1.83927 1.84671 1.85610 1.85980 1.86071 1.88463 1.89995 1.90821 1.90971 1.96422 1.96989 2.00407 2.01081 2.02717 2.03416 2.05652 2.05900 2.06447 2.06531 2.07541 2.07585 2.12245 2.13516 2.16936 2.19101 2.19616 2.19991 2.20252 2.22024 2.22110 2.23052 2.23640 2.24086 2.31300 2.32319 2.36365 2.37138 2.39209 2.39210 2.39993 2.42078 2.42703 2.42900 2.44454 2.46179 2.49848 2.50054 2.62210 2.62904 2.64902 2.66011 2.67813 2.69741 2.70346 2.71535 2.72056 2.75367 2.78119 2.81363 2.81390 2.82237 2.82670 2.87655 2.91329 2.95030 2.96019 2.96145 2.97302 3.08748 3.10393 3.16232 3.17568 3.21808 3.23156 3.36239 3.41950 3.70770 3.71146 -10.31860 -10.31857 -10.31050 -10.31026 -10.30807 -10.30806 -10.30795 -10.30795 -10.30611 -10.30610 -10.30517 -10.30515 -10.30506 -10.30506 -0.95954 -0.95349 -0.88589 -0.85493 -0.84158 -0.84076 -0.78535 -0.72700 -0.69840 -0.69425 -0.67891 -0.64208 -0.60619 -0.58916 -0.56178 -0.55096 -0.54507 -0.52776 -0.51037 -0.50964 -0.50672 -0.49888 -0.47391 -0.46428 -0.46258 -0.43914 -0.43519 -0.42470 -0.41593 -0.35055 -0.35007 -0.33726 -0.33492 -0.02655 -0.01866 0.05847 0.06696 0.10110 0.10373 0.15128 0.15271 0.17337 0.17849 0.19122 0.20504 0.21104 0.21590 0.23074 0.23432 0.24151 0.24166 0.24862 0.24986 0.31495 0.34683 0.34934 0.36278 0.36515 0.37710 0.38297 0.38806 0.39585 0.40588 0.43370 0.44729 0.45300 0.46847 0.48029 0.49058 0.49426 0.49672 0.52456 0.53267 0.53824 0.54010 0.55554 0.55736 0.56195 0.56274 0.57385 0.57976 0.59437 0.59606 0.61079 0.61962 0.62544 0.62742 0.65292 0.65577 0.65821 0.69466 0.70799 0.72233 0.73074 0.73093 0.74360 0.74566 0.75339 0.75587 0.76635 0.77278 0.78032 0.78106 0.78276 0.79034 0.79039 0.79293 0.80165 0.81927 0.83163 0.83540 0.84770 0.84816 0.85510 0.88712 0.89120 0.90848 0.90930 0.92945 0.95273 0.99252 1.01173 1.04724 1.06529 1.14662 1.15342 1.16518 1.17043 1.24315 1.24509 1.25987 1.31959 1.32155 1.32302 1.33005 1.33342 1.33820 1.34389 1.34923 1.36672 1.37763 1.38527 1.39904 1.40174 1.40889 1.43228 1.59601 1.59955 1.65558 1.67288 1.72868 1.73699 1.73792 1.74933 1.75129 1.76396 1.79262 1.81299 1.82677 1.82742 1.82871 1.83498 1.83826 1.84036 1.84167 1.85740 1.86028 1.86190 1.86415 1.89681 1.90054 1.91171 1.91544 1.96781 1.97451 2.01557 2.01782 2.03286 2.03829 2.06103 2.06361 2.06850 2.06909 2.07774 2.08995 2.14325 2.15746 2.17668 2.19639 2.19723 2.20317 2.21384 2.22502 2.22681 2.23366 2.24701 2.25074 2.31963 2.32809 2.36929 2.37849 2.39651 2.39690 2.40782 2.42723 2.43040 2.43366 2.45280 2.46734 2.50724 2.51344 2.62942 2.63540 2.66030 2.66575 2.68335 2.70056 2.71615 2.72011 2.72681 2.76069 2.79415 2.81437 2.81477 2.82304 2.83036 2.88350 2.92368 2.95308 2.96357 2.96531 2.97519 3.09418 3.10816 3.16628 3.18030 3.22016 3.23355 3.36601 3.42476 3.70953 3.71340 -0.0000 0.0012 0.0000 0.0012 -73.4552 -79.0428 -78.7783 -0.0000 4.4992 -0.0000 3.6369 -1.9507 -1.6862 -0.0000 4.4992 -0.0000 -0.0001 0.2524 0.0000 -0.0001 -26.5252 -0.0000 0.0001 -0.3942 0.0000 21.3939 -3588.0550 -564.5632 -416.6761 -0.0003 115.5022 0.0000 -0.0002 14.0681 0.0002 -720.5648 -708.1378 -141.3794 -0.0001 -11.3725 -0.0001 GINC-BERON01 GRUFOR 2026-01-27T00:00:00.000 0 coordenadas stilbeno E 0 3 con su multiplicidad 0 3 0 3 Version=ES64L-G16RevC.02 HF=-540.0707765 S2=2.089769 S2-1=0. S2A=2.004953 RMSD=7.024e-09 Dipole=-0.0000005,0.0004757,0.0000004 Quadrupole=2.7039488,-1.4503099,-1.2536388,-0.0000175,3.3450168,-0.0000056 PG=C01 [X(C14H12)] 0 0.627034 1.495923 0.380509 0 0.737121 2.219042 1.199231 0 -0.627035 1.495925 -0.380506 0 -0.737124 2.219048 -1.199223 0 -1.722561 0.63169 -0.117864 0 -2.911269 0.710927 -0.896764 0 -1.67658 -0.345383 0.915829 0 -3.982457 -0.13529 -0.653545 0 -2.970731 1.452867 -1.697395 0 -2.755401 -1.185715 1.15035 0 -3.914774 -1.089398 0.370598 0 -4.88434 -0.056471 -1.265028 0 -2.697771 -1.928657 1.949288 0 -4.76032 -1.754226 0.558912 0 1.722561 0.63169 0.117865 0 2.911268 0.710923 0.896768 0 1.676582 -0.345378 -0.915832 0 3.982456 -0.135293 0.653547 0 2.970728 1.452859 1.697403 0 2.755404 -1.185709 -1.150356 0 3.914774 -1.089396 -0.370601 0 4.884337 -0.056477 1.265032 0 2.697775 -1.928646 -1.949297 0 4.76032 -1.754223 -0.558916 0 -0.773713 -0.429107 1.525857 0 0.773716 -0.429098 -1.525862 Gaussian 16 27-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 0 168.14979999999997 AuxInfo=1/0/N:1;3;5;6;7;8;10;11;15;16;17;18;20;21;2;4;9;12;13;14;19;22;23;24;25;26/rA:26nC0H0C0H0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.627,1.4959,.3805;.7371,2.219,1.1992;-.627,1.4959,-.3805;-.7371,2.219,-1.1992;-1.7226,.6317,-.1179;-2.9113,.7109,-.8968;-1.6766,-.3454,.9158;-3.9825,-.1353,-.6535;-2.9707,1.4529,-1.6974;-2.7554,-1.1857,1.1503;-3.9148,-1.0894,.3706;-4.8843,-.0565,-1.265;-2.6978,-1.9287,1.9493;-4.7603,-1.7542,.5589;1.7226,.6317,.1179;2.9113,.7109,.8968;1.6766,-.3454,-.9158;3.9825,-.1353,.6535;2.9707,1.4529,1.6974;2.7554,-1.1857,-1.1504;3.9148,-1.0894,-.3706;4.8843,-.0565,1.265;2.6978,-1.9286,-1.9493;4.7603,-1.7542,-.5589;-.7737,-.4291,1.5259;.7737,-.4291,-1.5259; chk=B2_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 stilbeno E 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 25 26 12 1 12 1 12 12 12 12 1 12 12 1 1 1 12 12 12 12 1 12 12 1 1 1 1 1 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 1 0 0 0 0 1 0 0 1 1 1 0 0 0 0 1 0 0 1 1 1 1 1 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 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 26 26 26 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 -0.0150802227 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.097873 0.000000 1.466913 2.208934 0.000000 2.208934 2.815312 1.097872 0.000000 2.552620 3.210056 1.419880 2.158733 0.000000 3.842816 4.469715 2.469913 2.663234 1.423373 0.000000 2.997268 3.533065 2.484440 3.454320 1.423133 2.434285 0.000000 4.997753 5.590177 3.740892 4.046339 2.445883 1.386608 2.797167 0.000000 4.154931 4.767141 2.688673 2.413340 2.174207 1.093170 3.425999 2.153011 0.000000 4.384599 4.877753 3.750287 4.602863 2.445013 2.795035 1.387448 2.421383 3.888204 0.000000 5.226089 5.768235 4.249386 4.848465 2.829582 2.419586 2.420815 1.401346 3.410414 1.400513 0.000000 5.957597 6.546095 4.617029 4.730932 3.433132 2.148843 3.889644 1.092482 2.475266 3.411982 2.163855 0.000000 5.024256 5.437322 4.630729 5.564235 3.432132 3.887544 2.148866 3.411938 4.980714 1.092514 2.162802 4.314857 0.000000 6.294353 6.813129 5.341351 5.921491 3.921556 3.408073 3.409059 2.167043 4.310336 2.166265 1.091974 2.494897 2.493528 0.000000 1.419880 2.158734 2.552622 3.210059 3.453177 4.744273 3.625683 5.807802 5.098675 4.941774 5.899624 6.785064 5.426677 6.922056 0.000000 2.469914 2.663235 3.842817 4.469719 4.744273 6.092511 4.707918 7.116389 6.471327 5.981026 7.079044 8.126116 6.287806 8.065009 1.423373 0.000000 2.484440 3.454320 2.997269 3.533068 3.625684 4.707921 3.820822 5.669008 5.044011 4.961628 5.785476 6.576557 5.463575 6.752291 1.423132 2.434284 0.000000 3.740892 4.046340 4.997754 5.590180 5.807801 7.116389 5.669005 8.071451 7.509726 6.837318 7.959687 9.072332 7.037083 8.891908 2.445883 1.386608 2.797167 0.000000 2.688674 2.413340 4.154932 4.767143 5.098674 6.471326 5.044007 7.509724 6.842923 6.328498 7.458795 8.529723 6.605299 8.446932 2.174208 1.093170 3.425999 2.153011 0.000000 3.750288 4.602864 4.384601 4.877757 4.941776 5.981030 4.961628 6.837322 6.328504 5.971785 6.842065 7.723601 6.316398 7.728578 2.445013 2.795035 1.387449 2.421383 3.888205 0.000000 4.249385 4.848465 5.226090 5.768238 5.899624 7.079045 5.785473 7.959688 7.458798 6.842061 7.864553 8.904569 7.057761 8.750043 2.829582 2.419586 2.420815 1.401347 3.410414 1.400512 0.000000 4.617029 4.730932 5.957598 6.546097 6.785063 8.126115 6.576552 9.072331 8.529724 7.723595 8.904566 10.090999 7.839747 9.818369 3.433132 2.148842 3.889643 1.092481 2.475265 3.411982 2.163855 0.000000 4.630727 5.564235 5.024256 5.437325 5.426678 6.287809 5.463575 7.037087 6.605304 6.316398 7.057766 7.839753 6.656642 7.870497 3.432131 3.887543 2.148865 3.411937 4.980713 1.092512 2.162801 4.314856 0.000000 5.341350 5.921490 6.294354 6.813132 6.922056 8.065010 6.752287 8.891909 8.446935 7.728574 8.750043 9.818372 7.870491 9.586038 3.921555 3.408072 3.409058 2.167043 4.310335 2.166264 1.091973 2.494896 2.493527 0.000000 2.641904 3.066268 2.713205 3.800016 2.174263 3.426064 1.092846 3.890008 4.331058 2.154193 3.411286 4.982484 2.475872 4.310912 3.055997 3.908261 3.460174 4.844419 4.194289 4.493243 5.100436 5.676303 5.135810 6.060341 0.000000 2.713203 3.800015 2.641904 3.066269 3.055999 3.908265 3.460175 4.844424 4.194294 4.493245 5.100441 5.676309 5.135812 6.060347 2.174262 3.426064 1.092846 3.890007 4.331058 2.154194 3.411285 4.982483 2.475872 4.310911 3.421626 0.000000 1.7881637 0.3315768 0.3198742 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= 269 269 269 269 269 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -540.014740772185 -540.028589415892 -0.013848643707 -540.033940627175 -0.005351211284 -540.035699493238 -0.001758866062 -540.036071560400 -0.000372067162 -540.036130583581 -0.000059023181 -540.036146259892 -0.000015676310 -540.036155565841 -0.000009305949 -540.036160360440 -0.000004794599 -540.036161561643 -0.000001201204 -540.036161904155 -0.000000342512 -540.036161998344 -0.000000094189 -540.036162009159 -0.000000010815 -540.036162013091 -0.000000003932 -540.036162013657 -0.000000000565 -540.036162010254 0.000000003403 -540.036162015570 -0.000000005316 -540.036162015749 -0.000000000178 -540.036162015024 0.000000000725 -540.036162014043 0.000000000981 -540.036162015106 -0.000000001063 -540.036162011923 0.000000003183 -540.036162006759 0.000000005163 -540.036162006717 0.000000000042 -540.036162006713 0.000000000004 -540.036162006718 -0.000000000004 -540.036162007 26 0.0000 5.337733334589e+02 -2.750703617318e+03 9.259792894320e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572708852 LenY= 1572635511 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 C H C H C C C C H C C H H H C C C C H C C H H H H H 13 1 13 1 13 13 13 13 1 13 13 1 1 1 13 13 13 13 1 13 13 1 1 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 0.00002 -0.00004 0.00003 -0.00005 -0.00009 0.00000 0.00015 -0.00010 0.00001 -0.00015 0.00019 0.00002 0.00003 -0.00007 -0.00008 -0.00000 0.00014 -0.00010 0.00001 -0.00015 0.00019 0.00002 0.00003 -0.00007 -0.00006 -0.00006 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00005 -0.00004 0.00000 -0.00005 0.00007 0.00001 0.00001 -0.00002 -0.00003 -0.00000 0.00005 -0.00004 0.00000 -0.00005 0.00007 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00005 -0.00003 0.00000 -0.00005 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