Gaussian 16 27-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 (5D, 7F) def2SVP RwB97XD def2SVP SP #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile,read) SCF=(XQC) nosymm 168.14979999999997 0 1 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:-.6717,1.9281,.0209;-1.1647,2.9065,0;.6716,1.9282,-.0209;1.1645,2.9066,-.0001;1.5907,.7706,-.1029;2.7927,.7909,.6204;1.3235,-.3373,-.923;3.6843,-.2792,.5574;3.0264,1.6557,1.247;2.2166,-1.4035,-.9919;3.3974,-1.3823,-.2467;4.6101,-.2488,1.1363;1.9922,-2.2561,-1.6368;4.0963,-2.2199,-.301;-1.5907,.7705,.1029;-2.793,.791,-.62;-1.3232,-.3376,.9225;-3.6845,-.2791,-.5569;-3.027,1.656,-1.2462;-2.2163,-1.4039,.9915;-3.3973,-1.3825,.2468;-4.6105,-.2486,-1.1355;-1.9916,-2.2567,1.6361;-4.0962,-2.2201,.301;.4064,-.3587,-1.5154;-.4059,-.3592,1.5146; /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 1 con su 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 -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 -0.0161529406 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:-.6717,1.9281,.0209;-1.1647,2.9065,0;.6716,1.9282,-.0209;1.1645,2.9066,-.0001;1.5907,.7706,-.1029;2.7926,.7909,.6204;1.3235,-.3373,-.923;3.6843,-.2792,.5574;3.0264,1.6557,1.247;2.2166,-1.4035,-.9919;3.3974,-1.3823,-.2467;4.6101,-.2488,1.1363;1.9922,-2.2561,-1.6369;4.0963,-2.2199,-.301;-1.5907,.7705,.1029;-2.793,.791,-.62;-1.3232,-.3376,.9225;-3.6845,-.2791,-.5569;-3.027,1.656,-1.2462;-2.2163,-1.4039,.9915;-3.3973,-1.3825,.2468;-4.6105,-.2486,-1.1355;-1.9916,-2.2567,1.6361;-4.0962,-2.2201,.301;.4064,-.3587,-1.5154;-.4059,-.3591,1.5146; 0.000000 1.095802 0.000000 1.343971 2.080782 0.000000 2.080769 2.329186 1.095801 0.000000 2.544301 3.487800 1.480307 2.180552 0.000000 3.695186 4.530034 2.490663 2.740811 1.402985 0.000000 3.162864 4.191102 2.524081 3.376426 1.404074 2.411130 0.000000 4.912689 5.828538 3.779271 4.099929 2.433346 1.394320 2.787145 0.000000 3.905619 4.548087 2.688323 2.566477 2.160349 1.093215 3.403110 2.156903 0.000000 4.524159 5.567207 3.798679 4.546219 2.430837 2.783334 1.392590 2.412094 3.876513 0.000000 5.252428 6.266382 4.294182 4.841651 2.814240 2.416740 2.418774 1.394892 3.405650 1.396373 0.000000 5.820656 6.677935 4.646455 4.808301 3.419281 2.156407 3.879463 1.092337 2.479348 3.404573 2.160624 0.000000 5.229933 6.268823 4.675821 5.478875 3.416911 3.875633 2.153742 3.403808 4.968778 1.092373 2.161144 4.309653 0.000000 6.327979 7.351781 5.386379 5.913289 3.906456 3.407841 3.408754 2.161642 4.308243 2.162629 1.092220 2.492969 2.492641 0.000000 1.480315 2.180530 2.544322 3.487805 3.188018 4.413844 3.282081 5.397564 4.838439 4.518947 5.444072 6.368379 5.002444 6.437986 0.000000 2.490652 2.740622 3.695294 4.530073 4.414064 5.721679 4.279007 6.669778 6.172408 5.481837 6.571386 7.679216 5.763414 7.525253 1.402994 0.000000 2.524095 3.376532 3.162769 4.191059 3.281774 4.278411 3.226516 5.021054 4.795587 4.163079 4.974131 5.937722 4.606793 5.866032 1.404057 2.411129 0.000000 3.779260 4.099786 4.912768 5.828564 5.397737 6.669692 5.021663 7.452547 7.213499 6.023042 7.174012 8.465681 6.107349 8.023291 2.433345 1.394311 2.787149 0.000000 2.688288 2.566135 3.905772 4.548138 4.838781 6.172587 4.796266 7.213788 6.546760 6.076264 7.176546 8.223684 6.375690 8.164389 2.160353 1.093214 3.403103 2.156899 0.000000 3.798697 4.546289 4.524113 5.567191 4.518748 5.481295 4.163242 6.022470 6.075589 4.856416 5.748670 6.924919 5.034478 6.495035 2.430828 2.783327 1.392604 2.412089 3.876505 0.000000 4.294184 4.841617 5.252448 6.266387 5.444077 6.571075 4.974568 7.173736 7.176047 5.749021 6.812601 8.136005 5.775653 7.560145 2.814234 2.416737 2.418778 1.394900 3.405651 1.396359 0.000000 4.646443 4.808107 5.820772 6.677980 6.368646 7.679241 5.938439 8.465822 8.223487 6.925648 8.136446 9.496322 6.919346 8.966124 3.419285 2.156405 3.879466 1.092337 2.479355 3.404564 2.160627 0.000000 4.675834 5.478988 5.229833 6.268778 5.002098 5.762673 4.606763 6.106502 6.374839 5.034226 5.775003 6.918316 5.155862 6.388759 3.416894 3.875626 2.153742 3.403811 4.968771 1.092374 2.161142 4.309653 0.000000 5.386380 5.913252 6.327998 7.351786 6.437993 7.524927 5.866480 8.022996 8.163860 6.495413 7.560147 8.965644 6.389468 8.214614 3.906449 3.407833 3.408760 2.161643 4.308240 2.162620 1.092219 2.492964 2.492647 0.000000 2.958328 3.927612 2.744686 3.678728 2.161692 3.402579 1.091994 3.879068 4.307350 2.154729 3.406388 4.971371 2.475866 4.307502 2.807547 3.515597 2.989193 4.202434 3.989902 3.775643 4.315279 5.032466 4.391444 5.199765 0.000000 2.744741 3.678957 2.958165 3.927564 2.806937 3.514662 2.988808 4.201422 3.988982 3.775042 4.314398 5.031380 4.391029 5.198879 2.161700 3.402596 1.092000 3.879077 4.307363 2.154732 3.406385 4.971380 2.475843 4.307498 3.137025 0.000000 1.4965081 0.4190331 0.3643395 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= 270 270 270 270 270 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -540.081467378356 -540.109240873322 -0.027773494966 -540.135497163258 -0.026256289936 -540.137796735873 -0.002299572614 -540.137879237271 -0.000082501398 -540.137885549862 -0.000006312591 -540.137886241349 -0.000000691486 -540.137886347103 -0.000000105754 -540.137886353849 -0.000000006746 -540.137886354608 -0.000000000759 -540.137886354666 -0.000000000058 -540.137886354673 -0.000000000008 -540.137886355 12 5.338888799638e+02 -2.786280272818e+03 9.437024402495e+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. PT589S 2026-01-27T18:31:19.000 -10.30714 -10.30682 -10.30681 -10.30670 -10.30670 -10.30638 -10.30634 -10.30615 -10.30614 -0.96447 -0.95587 -0.89764 -0.85445 -0.84293 -0.84056 -0.81069 -0.72607 -0.70123 -0.69443 -0.68794 -0.64586 -0.61592 -0.58473 -0.57004 -0.55025 -0.54531 -0.53336 -0.52196 -0.51004 -0.50916 -0.50460 -0.47393 -0.46633 -0.46631 -0.43686 -0.43034 -0.42513 -0.41781 -0.38770 -0.34641 -0.33931 -0.33347 -0.29641 0.01371 0.04833 0.06296 0.06443 0.11953 0.14427 0.15056 0.16476 0.18111 0.18962 0.20259 0.20450 0.21791 0.22869 0.22958 0.23800 0.23927 0.25552 0.25976 0.30617 0.33743 0.36382 0.36391 0.36699 0.36801 0.37695 0.37716 0.39309 0.42833 0.43384 0.44591 0.45493 0.45646 0.47227 0.49008 0.49643 0.49971 0.50312 0.52244 0.52336 0.53890 0.54090 0.55519 0.55555 0.57230 0.57410 0.58133 0.58527 0.59485 0.59506 0.61354 0.62881 0.64234 0.65127 0.68121 0.68402 0.69730 0.70158 0.71952 0.72459 0.73155 0.74266 0.74520 0.74853 0.75763 0.75774 0.76219 0.77155 0.77561 0.77887 0.79161 0.79846 0.80547 0.82636 0.83482 0.83868 0.83913 0.84534 0.86616 0.87167 0.87575 0.90156 0.90299 0.93885 0.96501 0.97048 0.99556 1.02284 1.02696 1.03210 1.05267 1.14372 1.14407 1.16868 1.17883 1.20224 1.27085 1.28506 1.31594 1.32261 1.33281 1.33919 1.34591 1.35774 1.36105 1.36745 1.38265 1.38507 1.40372 1.41378 1.41527 1.53386 1.59419 1.60504 1.62768 1.69371 1.70669 1.74190 1.75140 1.75827 1.78244 1.78572 1.78735 1.81192 1.81341 1.82991 1.83346 1.83393 1.83877 1.83967 1.84505 1.85654 1.85920 1.87519 1.88330 1.89721 1.90701 1.91738 1.92466 1.94795 1.96451 2.01857 2.02505 2.03222 2.04011 2.04804 2.05184 2.06648 2.06879 2.07652 2.08785 2.13219 2.14843 2.18206 2.18289 2.19552 2.19969 2.20913 2.22147 2.24082 2.24797 2.25966 2.27235 2.31697 2.36238 2.37366 2.37940 2.39003 2.39154 2.39756 2.42372 2.42876 2.43131 2.43243 2.46072 2.48242 2.54039 2.57787 2.60769 2.67406 2.68752 2.70387 2.70394 2.71325 2.71714 2.73226 2.80091 2.81157 2.81453 2.81720 2.82896 2.87141 2.87967 2.95563 2.95719 2.96594 2.97640 3.00134 3.03340 3.14227 3.14704 3.20757 3.21946 3.28231 3.33092 3.44744 3.71196 3.73822 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 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 -0.029569 0.048000 -0.029590 0.048016 -0.019806 -0.044090 -0.018939 -0.032726 0.026614 -0.039671 -0.033050 0.038417 0.037458 0.038766 -0.019771 -0.044106 -0.018968 -0.032724 0.026615 -0.039669 -0.033046 0.038417 0.037457 0.038765 0.028593 0.028604 -0.00000 -0.0000 -0.1564 0.0000 0.1564 -73.6954 -73.9492 -82.9582 -0.0018 5.8372 0.0003 3.1722 2.9184 -6.0906 -0.0018 5.8372 0.0003 -0.0167 2.6772 -0.0020 -0.0032 -15.9102 0.0033 0.0098 -4.6584 0.0005 12.8576 -2943.4906 -756.3940 -325.7414 -0.0344 138.5948 -0.0000 -0.0044 15.1883 0.0117 -596.1390 -588.5791 -184.9841 0.0009 -7.3683 -0.0051 GINC-BERON01 GRUFOR 2026-01-27T00:00:00.000 0 coordenadas stilbeno E 0 1 con su multiplicidad 0 1 0 1 Version=ES64L-G16RevC.02 HF=-540.1378864 RMSD=9.156e-09 Dipole=-0.0000029,-0.061526,0.0000088 Quadrupole=2.3584574,2.1697701,-4.5282275,-0.0013184,4.3397901,0.0002518 PG=C01 [X(C14H12)] 0 -0.671706 1.928113 0.020855 0 -1.164682 2.90654 -0.000033 0 0.671615 1.928158 -0.020944 0 1.164504 2.906629 -0.00009 0 1.590663 0.770599 -0.102901 0 2.792649 0.790934 0.620412 0 1.323454 -0.337331 -0.922971 0 3.684262 -0.279196 0.557362 0 3.026431 1.655715 1.247005 0 2.21664 -1.403529 -0.991882 0 3.397384 -1.38231 -0.246731 0 4.610052 -0.248769 1.136316 0 1.992195 -2.256123 -1.636853 0 4.096316 -2.219865 -0.300956 0 -1.590705 0.770511 0.102905 0 -2.792964 0.791029 -0.619967 0 -1.323154 -0.337644 0.92253 0 -3.684512 -0.279144 -0.556918 0 -3.026989 1.655989 -1.246221 0 -2.216312 -1.403881 0.991477 0 -3.397319 -1.382478 0.246773 0 -4.610516 -0.248581 -1.135522 0 -1.991592 -2.25665 1.636121 0 -4.096212 -2.220063 0.301008 0 0.406384 -0.35866 -1.515406 0 -0.40587 -0.359145 1.514638 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 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:-.6717,1.9281,.0209;-1.1647,2.9065,0;.6716,1.9282,-.0209;1.1645,2.9066,-.0001;1.5907,.7706,-.1029;2.7926,.7909,.6204;1.3235,-.3373,-.923;3.6843,-.2792,.5574;3.0264,1.6557,1.247;2.2166,-1.4035,-.9919;3.3974,-1.3823,-.2467;4.6101,-.2488,1.1363;1.9922,-2.2561,-1.6369;4.0963,-2.2199,-.301;-1.5907,.7705,.1029;-2.793,.791,-.62;-1.3232,-.3376,.9225;-3.6845,-.2791,-.5569;-3.027,1.656,-1.2462;-2.2163,-1.4039,.9915;-3.3973,-1.3825,.2468;-4.6105,-.2486,-1.1355;-1.9916,-2.2567,1.6361;-4.0962,-2.2201,.301;.4064,-.3587,-1.5154;-.4059,-.3591,1.5146; 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 -0.0161529406 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.095802 0.000000 1.343971 2.080782 0.000000 2.080769 2.329186 1.095801 0.000000 2.544301 3.487800 1.480307 2.180552 0.000000 3.695186 4.530034 2.490663 2.740811 1.402985 0.000000 3.162864 4.191102 2.524081 3.376426 1.404074 2.411130 0.000000 4.912689 5.828538 3.779271 4.099929 2.433346 1.394320 2.787145 0.000000 3.905619 4.548087 2.688323 2.566477 2.160349 1.093215 3.403110 2.156903 0.000000 4.524159 5.567207 3.798679 4.546219 2.430837 2.783334 1.392590 2.412094 3.876513 0.000000 5.252428 6.266382 4.294182 4.841651 2.814240 2.416740 2.418774 1.394892 3.405650 1.396373 0.000000 5.820656 6.677935 4.646455 4.808301 3.419281 2.156407 3.879463 1.092337 2.479348 3.404573 2.160624 0.000000 5.229933 6.268823 4.675821 5.478875 3.416911 3.875633 2.153742 3.403808 4.968778 1.092373 2.161144 4.309653 0.000000 6.327979 7.351781 5.386379 5.913289 3.906456 3.407841 3.408754 2.161642 4.308243 2.162629 1.092220 2.492969 2.492641 0.000000 1.480315 2.180530 2.544322 3.487805 3.188018 4.413844 3.282081 5.397564 4.838439 4.518947 5.444072 6.368379 5.002444 6.437986 0.000000 2.490652 2.740622 3.695294 4.530073 4.414064 5.721679 4.279007 6.669778 6.172408 5.481837 6.571386 7.679216 5.763414 7.525253 1.402994 0.000000 2.524095 3.376532 3.162769 4.191059 3.281774 4.278411 3.226516 5.021054 4.795587 4.163079 4.974131 5.937722 4.606793 5.866032 1.404057 2.411129 0.000000 3.779260 4.099786 4.912768 5.828564 5.397737 6.669692 5.021663 7.452547 7.213499 6.023042 7.174012 8.465681 6.107349 8.023291 2.433345 1.394311 2.787149 0.000000 2.688288 2.566135 3.905772 4.548138 4.838781 6.172587 4.796266 7.213788 6.546760 6.076264 7.176546 8.223684 6.375690 8.164389 2.160353 1.093214 3.403103 2.156899 0.000000 3.798697 4.546289 4.524113 5.567191 4.518748 5.481295 4.163242 6.022470 6.075589 4.856416 5.748670 6.924919 5.034478 6.495035 2.430828 2.783327 1.392604 2.412089 3.876505 0.000000 4.294184 4.841617 5.252448 6.266387 5.444077 6.571075 4.974568 7.173736 7.176047 5.749021 6.812601 8.136005 5.775653 7.560145 2.814234 2.416737 2.418778 1.394900 3.405651 1.396359 0.000000 4.646443 4.808107 5.820772 6.677980 6.368646 7.679241 5.938439 8.465822 8.223487 6.925648 8.136446 9.496322 6.919346 8.966124 3.419285 2.156405 3.879466 1.092337 2.479355 3.404564 2.160627 0.000000 4.675834 5.478988 5.229833 6.268778 5.002098 5.762673 4.606763 6.106502 6.374839 5.034226 5.775003 6.918316 5.155862 6.388759 3.416894 3.875626 2.153742 3.403811 4.968771 1.092374 2.161142 4.309653 0.000000 5.386380 5.913252 6.327998 7.351786 6.437993 7.524927 5.866480 8.022996 8.163860 6.495413 7.560147 8.965644 6.389468 8.214614 3.906449 3.407833 3.408760 2.161643 4.308240 2.162620 1.092219 2.492964 2.492647 0.000000 2.958328 3.927612 2.744686 3.678728 2.161692 3.402579 1.091994 3.879068 4.307350 2.154729 3.406388 4.971371 2.475866 4.307502 2.807547 3.515597 2.989193 4.202434 3.989902 3.775643 4.315279 5.032466 4.391444 5.199765 0.000000 2.744741 3.678957 2.958165 3.927564 2.806937 3.514662 2.988808 4.201422 3.988982 3.775042 4.314398 5.031380 4.391029 5.198879 2.161700 3.402596 1.092000 3.879077 4.307363 2.154732 3.406385 4.971380 2.475843 4.307498 3.137025 0.000000 1.4965081 0.4190331 0.3643395 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= 270 270 270 270 270 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -539.993169204734 -540.001887609177 -0.008718404442 -540.005070598778 -0.003182989601 -540.007541743460 -0.002471144682 -540.009254301260 -0.001712557800 -540.010913372388 -0.001659071129 -540.011505277748 -0.000591905360 -540.011655661044 -0.000150383296 -540.011715114324 -0.000059453279 -540.011744077594 -0.000028963271 -540.011751997904 -0.000007920310 -540.011752732579 -0.000000734675 -540.011752923623 -0.000000191043 -540.011752991987 -0.000000068365 -540.011753015821 -0.000000023833 -540.011753019719 -0.000000003898 -540.011753020704 -0.000000000985 -540.011753020881 -0.000000000177 -540.011753020886 -0.000000000005 -540.011753020894 -0.000000000008 -540.011753021 20 2.0505 5.341096548239e+02 -2.786291506743e+03 9.436190326489e+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. 2.0505 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 0.09786 -0.00878 0.09791 -0.00879 -0.04452 0.05222 0.04515 -0.02439 -0.00278 -0.02935 0.04059 0.00131 0.00159 -0.00337 -0.04451 0.05220 0.04515 -0.02441 -0.00278 -0.02937 0.04063 0.00131 0.00159 -0.00337 -0.00299 -0.00299 55.00775 -19.63001 55.03689 -19.63647 -25.02574 29.35135 25.37925 -13.71115 -6.20355 -16.49619 22.81798 2.92062 3.55405 -7.52447 -25.01794 29.34358 25.37733 -13.72315 -6.20717 -16.51077 22.83625 2.92160 3.55549 -7.53066 -6.67805 -6.68334 19.62813 -7.00447 19.63853 -7.00678 -8.92981 10.47329 9.05595 -4.89248 -2.21358 -5.88625 8.14202 1.04215 1.26817 -2.68492 -8.92702 10.47052 9.05526 -4.89676 -2.21487 -5.89145 8.14854 1.04250 1.26869 -2.68713 -2.38289 -2.38478 18.34861 -6.54787 18.35833 -6.55002 -8.34769 9.79056 8.46561 -4.57355 -2.06928 -5.50254 7.61126 0.97421 1.18550 -2.50989 -8.34508 9.78796 8.46497 -4.57755 -2.07049 -5.50740 7.61735 0.97454 1.18598 -2.51196 -2.22756 -2.22932 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 -0.384588 -0.021379 -0.384709 -0.021399 -0.004851 0.024852 -0.029994 0.015882 0.001745 0.019664 -0.044126 -0.000114 0.003193 0.001320 -0.004867 0.024720 -0.030074 0.015917 0.001742 0.019718 -0.044252 -0.000115 0.003197 0.001315 0.004513 0.004524 -0.413522 0.030963 -0.413642 0.030980 0.011781 -0.066958 0.010928 0.023582 0.002847 0.021387 -0.047460 0.002746 0.000304 0.006826 0.011774 -0.067027 0.010796 0.023623 0.002855 0.021429 -0.047570 0.002749 0.000304 0.006830 -0.002820 -0.002826 0.798110 -0.009584 0.798352 -0.009582 -0.006930 0.042106 0.019065 -0.039465 -0.004592 -0.041051 0.091586 -0.002632 -0.003498 -0.008146 -0.006907 0.042307 0.019277 -0.039540 -0.004596 -0.041147 0.091823 -0.002634 -0.003501 -0.008144 -0.001694 -0.001698 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 0.007083 -0.051834 -0.007067 0.051841 -0.017223 0.060508 0.090786 -0.032300 0.008173 -0.038583 0.065852 -0.003378 -0.005177 -0.014519 0.017197 -0.060481 -0.090771 0.032283 -0.008182 0.038570 -0.065831 0.003378 0.005178 0.014534 0.002212 -0.002218 0.078461 0.005882 0.078446 0.005880 0.019545 -0.126035 -0.102723 0.045653 0.006431 0.054511 -0.129630 0.000455 0.001417 -0.007240 0.019514 -0.126112 -0.102837 0.045669 0.006425 0.054541 -0.129710 0.000455 0.001418 -0.007244 0.006825 0.006832 0.088283 -0.002611 -0.088208 0.002611 -0.001009 -0.073704 -0.115426 0.044659 0.007260 0.050808 -0.123964 0.002438 0.000055 -0.003989 0.001058 0.073752 0.115544 -0.044674 -0.007260 -0.050836 0.124050 -0.002440 -0.000055 0.003992 0.004658 -0.004652 -0.0459 0.9965 -0.0693 0.9968 0.0411 -0.0689 0.0658 0.0722 0.9952 -0.42 -0.3897 0.8097 -56.358 -52.297 108.655 -20.11 -18.661 38.771 -18.799 -17.444 36.243 1 C 13 0.8507 0.519 -0.0829 0.0326 0.1054 0.9939 -0.5246 0.8482 -0.0728 -0.0536 -0.0097 0.0632 -28.586 -5.159 33.745 -10.2 -1.841 12.041 -9.535 -1.721 11.256 2 H 1 0.0456 0.9966 0.0692 0.9968 -0.0408 -0.0688 0.0658 -0.0721 0.9952 -0.4201 -0.3898 0.8099 -56.372 -52.312 108.685 -20.115 -18.666 38.781 -18.804 -17.45 36.253 3 C 13 0.8508 -0.5189 -0.0829 0.0325 -0.1054 0.9939 0.5245 0.8483 0.0728 -0.0536 -0.0097 0.0633 -28.595 -5.157 33.752 -10.203 -1.84 12.044 -9.538 -1.72 11.258 4 H 1 0.7209 0.29 -0.6295 0.337 0.6471 0.6839 -0.6056 0.7051 -0.3687 -0.0288 0.0017 0.0271 -3.871 0.234 3.637 -1.381 0.084 1.298 -1.291 0.078 1.213 5 C 13 0.1166 0.8434 0.5245 0.7628 -0.4142 0.4965 -0.636 -0.3422 0.6917 -0.1044 -0.09 0.1945 -14.013 -12.083 26.096 -5.0 -4.311 9.312 -4.674 -4.03 8.705 6 C 13 0.7794 0.0127 0.6264 -0.3811 0.8032 0.4578 -0.4973 -0.5955 0.6309 -0.1111 -0.0979 0.209 -14.906 -13.142 28.048 -5.319 -4.689 10.008 -4.972 -4.384 9.356 7 C 13 -0.4603 -0.431 0.7761 0.67 0.4049 0.6222 -0.5824 0.8064 0.1024 -0.0913 0.0388 0.0526 -12.257 5.201 7.056 -4.374 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