Gaussian 16 27-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 (5D, 7F) def2SVP RwB97XD def2SVP SP #pwB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile,read) SCF=(XQC) nosymm 172.1385 0 1 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:-2.6746,-1.518,.7167;-1.4306,-.891,.6598;-1.2969,.3528,.0284;-2.4267,.963,-.534;-3.6636,.3273,-.4935;-3.7887,-.9147,.1334;-2.7735,-2.4817,1.22;-.5658,-1.365,1.1282;-2.318,1.9407,-1.0075;-4.5358,.8018,-.9477;-4.7604,-1.4119,.1709;0,1.1047,.0001;1.2969,.3527,-.0284;1.4305,-.8913,-.6596;2.4267,.963,.5339;2.6745,-1.5181,-.7165;.5656,-1.3653,-1.1278;3.6636,.3273,.4933;2.3179,1.9407,1.0072;3.7887,-.9147,-.1335;2.7734,-2.482,-1.2197;4.5359,.802,.9473;4.7604,-1.4119,-.1711;.0002,2.3217,.0001; /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 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 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 -0.0137604096 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:-2.6746,-1.518,.7167;-1.4306,-.891,.6598;-1.2969,.3528,.0284;-2.4267,.963,-.534;-3.6636,.3273,-.4935;-3.7887,-.9147,.1334;-2.7735,-2.4817,1.22;-.5658,-1.365,1.1282;-2.318,1.9407,-1.0075;-4.5358,.8018,-.9477;-4.7604,-1.4119,.1709;0,1.1047,.0001;1.2969,.3527,-.0284;1.4305,-.8913,-.6596;2.4267,.963,.5339;2.6745,-1.5181,-.7165;.5656,-1.3653,-1.1277;3.6636,.3273,.4932;2.3179,1.9407,1.0072;3.7887,-.9147,-.1335;2.7734,-2.482,-1.2197;4.5359,.802,.9473;4.7604,-1.4119,-.1711;.0002,2.3217,.0001; 0.000000 1.394178 0.000000 2.423123 1.401343 0.000000 2.789431 2.419713 1.401824 0.000000 2.418184 2.792972 2.423676 1.391278 0.000000 1.394745 2.416220 2.797587 2.413751 1.396852 0.000000 1.091800 2.155803 3.411013 3.881149 3.408687 2.160319 0.000000 2.154042 1.091772 2.166794 3.412582 3.884620 3.402870 2.475813 0.000000 3.881006 3.403832 2.153365 1.091719 2.162854 3.408497 4.972654 4.308008 0.000000 3.408188 3.884876 3.412466 2.155331 1.091909 2.161822 4.311229 4.976527 2.493882 0.000000 2.158656 3.405570 3.889774 3.403415 2.160831 1.092193 2.488600 4.302759 4.312066 2.490427 0.000000 3.813884 2.542675 1.499421 2.488863 3.777591 4.295371 4.695067 2.773515 2.662168 4.643707 5.387438 0.000000 4.452756 3.075670 2.594418 3.807010 4.982297 5.243601 5.114737 2.785246 4.067865 5.921764 6.312235 1.499399 0.000000 4.374820 3.150743 3.075735 4.281649 5.240484 5.279179 4.872034 2.721414 4.710858 6.208619 6.268077 2.542746 1.401340 0.000000 5.675543 4.281618 3.806984 4.969509 6.208969 6.505154 6.275282 3.837662 5.083658 7.120235 7.578028 2.488724 1.401815 2.419717 0.000000 5.537791 4.374907 4.452838 5.675569 6.605085 6.546726 5.861726 3.731772 6.080546 7.577912 7.488474 3.813908 2.423106 1.394172 2.789427 0.000000 3.731484 2.721244 2.785231 3.837627 4.599252 4.555576 4.231797 2.523765 4.388477 5.545553 5.482249 2.773594 2.166752 1.091769 3.412557 2.154082 0.000000 6.605149 5.240560 4.982333 6.208988 7.393358 7.563656 7.060856 4.599447 6.374521 8.338604 8.607744 3.777491 2.423674 2.792987 1.391284 2.418192 3.884633 0.000000 6.080464 4.710740 4.067742 5.083590 6.374465 6.797603 6.747291 4.388385 5.054764 7.217522 7.876689 2.661923 2.153334 3.403818 1.091722 3.881004 4.307948 2.162886 0.000000 6.546794 5.279294 5.243670 6.505175 7.563627 7.582053 6.881119 4.555868 6.797659 8.538535 8.568945 4.295327 2.797571 2.416224 2.413745 1.394752 3.402901 1.396849 3.408511 0.000000 5.861721 4.872140 5.114841 6.275313 7.060774 6.881026 6.059766 4.232120 6.747378 8.017620 7.735476 4.695123 3.410998 2.155795 3.881146 1.091800 2.475873 3.408694 4.972653 2.160325 0.000000 7.577996 6.208695 5.921779 7.120239 8.338609 8.538584 8.017732 5.545732 7.217548 9.267503 9.587748 4.643567 3.412457 3.884891 2.155328 3.408206 4.976540 1.091909 2.493916 2.161836 4.311249 0.000000 7.488576 6.268225 6.312315 7.578049 8.607716 8.568961 7.735617 5.482584 7.876732 9.587690 9.526982 5.387391 3.889757 3.405565 3.403415 2.158652 4.302791 2.160833 4.312095 1.092193 2.488593 2.490458 0.000000 4.734024 3.578294 2.357926 2.832184 4.200563 4.984737 5.679319 3.896736 2.556253 4.876877 6.052465 1.216966 2.357799 3.578311 2.831760 4.733921 3.896878 4.200154 2.555625 4.984458 5.679286 4.876370 6.052167 0.000000 1.6991240 0.4113358 0.3521002 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= 260 260 260 260 260 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -575.955441770334 -575.992092091790 -0.036650321456 -576.021795648799 -0.029703557009 -576.029516780491 -0.007721131691 -576.030175547574 -0.000658767084 -576.030189672992 -0.000014125418 -576.030193529920 -0.000003856928 -576.030193755495 -0.000000225575 -576.030193809580 -0.000000054085 -576.030193818274 -0.000000008694 -576.030193820320 -0.000000002046 -576.030193820624 -0.000000000304 -576.030193820660 -0.000000000036 -576.030193820659 0.000000000001 -576.030193821 14 5.698564134617e+02 -2.885009102658e+03 9.646208223184e+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. PT678.800S 2026-01-27T18:27:52.000 -10.31916 -10.31644 -10.31644 -10.31638 -10.31637 -10.31356 -10.31355 -10.31313 -10.31313 -1.14457 -0.96871 -0.96296 -0.87711 -0.85402 -0.85090 -0.84725 -0.75120 -0.71320 -0.70727 -0.69695 -0.65433 -0.62804 -0.59688 -0.56663 -0.56060 -0.55096 -0.53837 -0.53057 -0.52162 -0.51845 -0.51780 -0.49676 -0.47386 -0.45721 -0.45382 -0.44851 -0.43425 -0.43325 -0.35679 -0.34815 -0.34494 -0.34309 -0.33819 -0.00845 0.04061 0.04681 0.05507 0.12031 0.14439 0.15033 0.18249 0.18685 0.19672 0.20513 0.21443 0.22790 0.22849 0.23840 0.24051 0.24677 0.31140 0.32509 0.34111 0.34869 0.35941 0.36076 0.36349 0.37524 0.38318 0.39935 0.41265 0.43706 0.44047 0.45204 0.47820 0.49037 0.49062 0.50838 0.51882 0.52635 0.53189 0.54988 0.55257 0.56072 0.56425 0.56708 0.57423 0.59625 0.60102 0.60680 0.63311 0.63402 0.65569 0.65646 0.67727 0.69463 0.70323 0.71573 0.72667 0.72855 0.73695 0.74046 0.74440 0.75360 0.75752 0.75947 0.76947 0.77806 0.79515 0.79922 0.80785 0.81221 0.82120 0.82799 0.83086 0.84645 0.85309 0.86734 0.89350 0.89515 0.90702 0.92620 0.94170 0.98671 1.01990 1.02588 1.05380 1.10127 1.14292 1.14407 1.16527 1.16602 1.23437 1.26474 1.28500 1.29998 1.31470 1.31618 1.32078 1.33829 1.34126 1.34778 1.36131 1.36823 1.37248 1.39457 1.40519 1.41976 1.48998 1.57027 1.58840 1.61016 1.62423 1.73007 1.73701 1.74755 1.76157 1.78023 1.78885 1.79316 1.80047 1.81093 1.81453 1.82679 1.82922 1.83162 1.83682 1.84600 1.85413 1.85639 1.86341 1.89153 1.89307 1.92865 1.93005 1.97720 1.99986 2.00669 2.02000 2.03577 2.05534 2.05884 2.06303 2.06558 2.07558 2.08000 2.13484 2.18075 2.18952 2.19236 2.20847 2.22334 2.22680 2.23030 2.24185 2.31404 2.35310 2.36101 2.36953 2.37890 2.38026 2.38423 2.39193 2.40000 2.42474 2.42732 2.44107 2.51718 2.55950 2.57788 2.60802 2.63705 2.69337 2.69455 2.70906 2.71001 2.72239 2.73329 2.79999 2.80895 2.81006 2.81123 2.81237 2.82047 2.85295 2.94802 2.94902 2.95698 2.96249 3.04377 3.10621 3.13467 3.18569 3.21406 3.22689 3.27598 3.35046 3.47196 3.70061 3.71658 3.74729 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 C C C C C C H H H H H C C C C C H C H C H H H O -0.036300 -0.023524 -0.064949 -0.022095 -0.029826 -0.014779 0.045070 0.043751 0.032838 0.045260 0.047968 0.208417 -0.064975 -0.023499 -0.022108 -0.036294 0.043740 -0.029818 0.032841 -0.014776 0.045068 0.045256 0.047966 -0.255233 -0.00000 -0.0006 -4.0420 -0.0001 4.0420 -61.6859 -82.5340 -81.3848 -0.0000 2.7810 -0.0013 13.5156 -7.3325 -6.1832 -0.0000 2.7810 -0.0013 -0.0020 -24.3617 0.0019 -0.0002 -11.0863 -0.0050 -0.0038 2.9204 -0.0015 17.9593 -2795.2407 -758.8323 -226.4079 0.0166 72.1019 -0.0038 -0.0028 5.0425 -0.0047 -604.6841 -608.7916 -143.8999 -0.0038 -9.9103 0.0013 GINC-BERON204 GRUFOR 2026-01-27T00:00:00.000 0 coordenadas BP 0 1 con su multiplicidad 0 1 0 1 Version=ES64L-G16RevC.02 HF=-576.0301938 RMSD=4.366e-09 Dipole=-0.0002457,-1.5902603,-0.0000493 Quadrupole=10.0485442,-5.4515014,-4.5970428,-0.0000291,2.0676065,-0.0009802 PG=C01 [X(C13H10O1)] 0 -2.674597 -1.517959 0.716665 0 -1.430623 -0.891039 0.659821 0 -1.296921 0.352824 0.028402 0 -2.426719 0.963016 -0.534032 0 -3.663599 0.327296 -0.493509 0 -3.788685 -0.914684 0.133415 0 -2.773506 -2.481734 1.220035 0 -0.565779 -1.364971 1.128223 0 -2.31797 1.940677 -1.007533 0 -4.535824 0.80182 -0.947729 0 -4.760424 -1.411881 0.170891 0 0.000028 1.104743 0.000057 0 1.296875 0.352694 -0.028385 0 1.430535 -0.891258 -0.659631 0 2.426696 0.963004 0.533854 0 2.674524 -1.518132 -0.716526 0 0.56559 -1.365282 -1.127746 0 3.663614 0.32735 0.493247 0 2.317909 1.940725 1.007228 0 3.788668 -0.914711 -0.133518 0 2.773406 -2.481988 -1.219746 0 4.535859 0.801987 0.94731 0 4.760419 -1.411878 -0.171061 0 0.000193 2.321709 0.000121 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 0 172.1385 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:-2.6746,-1.518,.7167;-1.4306,-.891,.6598;-1.2969,.3528,.0284;-2.4267,.963,-.534;-3.6636,.3273,-.4935;-3.7887,-.9147,.1334;-2.7735,-2.4817,1.22;-.5658,-1.365,1.1282;-2.318,1.9407,-1.0075;-4.5358,.8018,-.9477;-4.7604,-1.4119,.1709;0,1.1047,.0001;1.2969,.3527,-.0284;1.4305,-.8913,-.6596;2.4267,.963,.5339;2.6745,-1.5181,-.7165;.5656,-1.3653,-1.1277;3.6636,.3273,.4932;2.3179,1.9407,1.0072;3.7887,-.9147,-.1335;2.7734,-2.482,-1.2197;4.5359,.802,.9473;4.7604,-1.4119,-.1711;.0002,2.3217,.0001; 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 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 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 -0.0137604096 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.394178 0.000000 2.423123 1.401343 0.000000 2.789431 2.419713 1.401824 0.000000 2.418184 2.792972 2.423676 1.391278 0.000000 1.394745 2.416220 2.797587 2.413751 1.396852 0.000000 1.091800 2.155803 3.411013 3.881149 3.408687 2.160319 0.000000 2.154042 1.091772 2.166794 3.412582 3.884620 3.402870 2.475813 0.000000 3.881006 3.403832 2.153365 1.091719 2.162854 3.408497 4.972654 4.308008 0.000000 3.408188 3.884876 3.412466 2.155331 1.091909 2.161822 4.311229 4.976527 2.493882 0.000000 2.158656 3.405570 3.889774 3.403415 2.160831 1.092193 2.488600 4.302759 4.312066 2.490427 0.000000 3.813884 2.542675 1.499421 2.488863 3.777591 4.295371 4.695067 2.773515 2.662168 4.643707 5.387438 0.000000 4.452756 3.075670 2.594418 3.807010 4.982297 5.243601 5.114737 2.785246 4.067865 5.921764 6.312235 1.499399 0.000000 4.374820 3.150743 3.075735 4.281649 5.240484 5.279179 4.872034 2.721414 4.710858 6.208619 6.268077 2.542746 1.401340 0.000000 5.675543 4.281618 3.806984 4.969509 6.208969 6.505154 6.275282 3.837662 5.083658 7.120235 7.578028 2.488724 1.401815 2.419717 0.000000 5.537791 4.374907 4.452838 5.675569 6.605085 6.546726 5.861726 3.731772 6.080546 7.577912 7.488474 3.813908 2.423106 1.394172 2.789427 0.000000 3.731484 2.721244 2.785231 3.837627 4.599252 4.555576 4.231797 2.523765 4.388477 5.545553 5.482249 2.773594 2.166752 1.091769 3.412557 2.154082 0.000000 6.605149 5.240560 4.982333 6.208988 7.393358 7.563656 7.060856 4.599447 6.374521 8.338604 8.607744 3.777491 2.423674 2.792987 1.391284 2.418192 3.884633 0.000000 6.080464 4.710740 4.067742 5.083590 6.374465 6.797603 6.747291 4.388385 5.054764 7.217522 7.876689 2.661923 2.153334 3.403818 1.091722 3.881004 4.307948 2.162886 0.000000 6.546794 5.279294 5.243670 6.505175 7.563627 7.582053 6.881119 4.555868 6.797659 8.538535 8.568945 4.295327 2.797571 2.416224 2.413745 1.394752 3.402901 1.396849 3.408511 0.000000 5.861721 4.872140 5.114841 6.275313 7.060774 6.881026 6.059766 4.232120 6.747378 8.017620 7.735476 4.695123 3.410998 2.155795 3.881146 1.091800 2.475873 3.408694 4.972653 2.160325 0.000000 7.577996 6.208695 5.921779 7.120239 8.338609 8.538584 8.017732 5.545732 7.217548 9.267503 9.587748 4.643567 3.412457 3.884891 2.155328 3.408206 4.976540 1.091909 2.493916 2.161836 4.311249 0.000000 7.488576 6.268225 6.312315 7.578049 8.607716 8.568961 7.735617 5.482584 7.876732 9.587690 9.526982 5.387391 3.889757 3.405565 3.403415 2.158652 4.302791 2.160833 4.312095 1.092193 2.488593 2.490458 0.000000 4.734024 3.578294 2.357926 2.832184 4.200563 4.984737 5.679319 3.896736 2.556253 4.876877 6.052465 1.216966 2.357799 3.578311 2.831760 4.733921 3.896878 4.200154 2.555625 4.984458 5.679286 4.876370 6.052167 0.000000 1.6991240 0.4113358 0.3521002 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= 260 260 260 260 260 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -575.866598853080 -575.876057028721 -0.009458175641 -575.885591158262 -0.009534129540 -575.890294559921 -0.004703401660 -575.895235639039 -0.004941079118 -575.899005043555 -0.003769404516 -575.901477803691 -0.002472760137 -575.903004858312 -0.001527054621 -575.903723991599 -0.000719133287 -575.904152368615 -0.000428377015 -575.904377585749 -0.000225217134 -575.904411033556 -0.000033447806 -575.904416511607 -0.000005478051 -575.904417104546 -0.000000592940 -575.904417176292 -0.000000071746 -575.904417269108 -0.000000092815 -575.904417286553 -0.000000017446 -575.904417288940 -0.000000002387 -575.904417292271 -0.000000003330 -575.904417292625 -0.000000000354 -575.904417292709 -0.000000000085 -575.904417292716 -0.000000000007 -575.904417292716 0.000000000000 -575.904417293 23 2.0307 5.699859656455e+02 -2.884649849802e+03 9.642577938062e+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. 2.0307 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 -0.01275 0.03565 0.04804 0.02778 -0.01956 0.02625 0.00132 -0.00106 -0.00230 0.00152 -0.00215 0.03874 0.04805 0.03565 0.02778 -0.01276 -0.00106 -0.01957 -0.00231 0.02626 0.00132 0.00152 -0.00215 0.34214 -7.16699 20.03600 27.00446 15.61518 -10.99419 14.75321 2.95538 -2.36431 -5.15114 3.39122 -4.79589 21.77540 27.00670 20.03643 15.61418 -7.17107 -2.36595 -11.00140 -5.15380 14.76005 2.95588 3.39241 -4.79822 -103.70190 -2.55736 7.14934 9.63586 5.57188 -3.92300 5.26431 1.05455 -0.84364 -1.83805 1.21007 -1.71129 7.77001 9.63666 7.14950 5.57153 -2.55882 -0.84423 -3.92557 -1.83901 5.26675 1.05473 1.21050 -1.71212 -37.00342 -2.39065 6.68329 9.00772 5.20866 -3.66727 4.92114 0.98581 -0.78865 -1.71823 1.13119 -1.59974 7.26349 9.00846 6.68343 5.20833 -2.39201 -0.78920 -3.66967 -1.71912 4.92342 0.98598 1.13159 -1.60051 -34.59123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.041856 -0.063508 0.101175 -0.030902 0.037699 -0.062493 0.003566 -0.001824 0.008099 0.003654 0.008435 -0.330752 0.101167 -0.063538 -0.030964 0.041867 -0.001822 0.037714 0.008107 -0.062534 0.003567 0.003655 0.008438 2.449599 0.002726 0.010312 0.042407 -0.015732 0.012091 -0.033796 0.000132 0.006333 -0.001341 -0.000118 -0.004399 -0.308858 0.042440 0.010268 -0.015733 0.002739 0.006333 0.012107 -0.001344 -0.033836 0.000132 -0.000118 -0.004403 -1.988623 -0.044582 0.053196 -0.143582 0.046634 -0.049790 0.096288 -0.003698 -0.004509 -0.006758 -0.003536 -0.004036 0.639609 -0.143606 0.053270 0.046696 -0.044607 -0.004512 -0.049821 -0.006764 0.096370 -0.003699 -0.003537 -0.004035 -0.460976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.015288 -0.005918 0.138897 -0.043019 0.017717 -0.014143 0.002352 -0.004737 0.000315 0.003835 0.009262 0.000002 -0.138911 0.005910 0.043005 -0.015279 0.004742 -0.017711 -0.000321 0.014131 -0.002351 -0.003836 -0.009266 -0.000676 0.006097 -0.036433 0.061507 -0.054739 0.020456 -0.040320 0.000249 0.003280 0.010061 0.000161 -0.002756 0.018169 0.061527 -0.036433 -0.054739 0.006086 0.003282 0.020453 0.010065 -0.040314 0.000248 0.000160 -0.002757 -0.728641 -0.043498 0.081692 -0.005062 0.089547 -0.041273 0.089442 -0.001338 -0.007578 -0.004630 -0.001154 0.003645 -0.000058 0.005039 -0.081706 -0.089595 0.043506 0.007574 0.041285 0.004632 -0.089464 0.001337 0.001154 -0.003646 0.000034 -0.1149 0.5174 0.848 -0.4457 0.736 -0.5095 0.8878 0.4365 -0.1461 -0.072 0.0236 0.0484 -9.655 3.164 6.491 -3.445 1.129 2.316 -3.221 1.056 2.165 1 C 13 0.834 -0.3388 0.4355 0.5236 0.7349 -0.431 -0.174 0.5875 0.7903 -0.0801 -0.0418 0.1219 -10.753 -5.612 16.365 -3.837 -2.003 5.839 -3.587 -1.872 5.459 2 C 13 -0.3341 0.2431 0.9107 -0.5258 0.7538 -0.3941 0.7822 0.6105 0.1241 -0.1675 -0.0518 0.2193 -22.477 -6.956 29.433 -8.02 -2.482 10.502 -7.498 -2.32 9.818 3 C 13 0.1411 0.8358 -0.5306 0.9144 0.0953 0.3933 -0.3793 0.5407 0.7508 -0.0798 -0.0589 0.1388 -10.715 -7.908 18.623 -3.823 -2.822 6.645 -3.574 -2.638 6.212 4 C 13 -0.2246 0.4482 0.8653 -0.4087 0.7628 -0.5011 0.8846 0.4661 -0.0118 -0.0765 0.0297 0.0468 -10.262 3.987 6.275 -3.662 1.423 2.239 -3.423 1.33 2.093 5 C 13 -0.4381 0.76 -0.48 0.8774 0.4776 -0.0447 -0.1953 0.4407 0.8761 -0.0821 -0.0681 0.1503 -11.021 -9.144 20.165 -3.933 -3.263 7.195 -3.676 -3.05 6.726 6 C 13 -0.1364 0.3556 0.9246 -0.4437 0.8126 -0.378 0.8857 0.4618 -0.0469 -0.0042 -5.0E-4 0.0048 -2.267 -0.283 2.55 -0.809 -0.101 0.91 -0.756 -0.094 0.85 7 H 1 -0.1497 0.411 0.8992 0.9166 0.3988 -0.0297 -0.3708 0.8198 -0.4365 -0.0085 -0.004 0.0125 -4.545 -2.13 6.675 -1.622 -0.76 2.382 -1.516 -0.71 2.226 8 H 1 -0.4034 0.3378 0.8504 0.266 0.9325 -0.2443 0.8755 -0.1276 0.4661 -0.0134 -0.0 0.0134 -7.134 -0.02 7.155 -2.546 -0.007 2.553 -2.38 -0.007 2.386 9 H 1 -0.2455 0.4684 0.8488 -0.4758 0.7046 -0.5264 0.8446 0.5331 -0.0499 -0.0042 -0.0018 0.0061 -2.251 -0.985 3.236 -0.803 -0.351 1.155 -0.751 -0.329 1.079 10 H 1 -0.4148 0.7599 -0.5004 -0.1933 0.4638 0.8646 0.8891 0.4554 -0.0455 -0.0119 -0.0015 0.0133 -6.326 -0.781 7.107 -2.257 -0.279 2.536 -2.11 -0.261 2.371 11 H 1 0.9998 -2.0E-4 -0.0187 2.0E-4 1.0 1.0E-4 0.0187 -1.0E-4 0.9998 -0.3311 -0.3089 0.6399 -44.429 -41.446 85.875 -15.853 -14.789 30.642 -14.82 -13.825 28.645 12 C 13 -0.3341 -0.2429 0.9107 0.5259 0.7538 0.394 0.7822 -0.6106 0.1241 -0.1675 -0.0518 0.2194 -22.48 -6.957 29.437 -8.021 -2.482 10.504 -7.499 -2.321 9.819 13 C 13 0.8341 0.3388 0.4353 -0.5234 0.7351 0.4309 -0.1739 -0.5873 0.7905 -0.0801 -0.0418 0.122 -10.755 -5.615 16.37 -3.838 -2.003 5.841 -3.588 -1.873 5.46 14 C 13 -0.141 0.8358 0.5307 0.9146 -0.0953 0.393 -0.379 -0.5407 0.751 -0.0799 -0.059 0.1388 -10.718 -7.913 18.631 -3.824 -2.823 6.648 -3.575 -2.639 6.215 15 C 13 -0.1148 -0.5173 0.8481 0.4458 0.7361 0.5094 0.8878 -0.4365 -0.1461 -0.072 0.0236 0.0484 -9.658 3.166 6.492 -3.446 1.13 2.316 -3.221 1.056 2.165 16 C 13 -0.1499 -0.4108 0.8993 0.9164 -0.3991 -0.0296 0.3711 0.8197 0.4363 -0.0085 -0.004 0.0125 -4.545 -2.13 6.675 -1.622 -0.76 2.382 -1.516 -0.711 2.227 17 H 1 -0.2244 -0.4481 0.8654 0.4088 0.7628 0.501 0.8846 -0.4662 -0.0119 -0.0765 0.0297 0.0468 -10.266 3.989 6.276 -3.663 1.424 2.24 -3.424 1.331 2.094 18 C 13 -0.4034 -0.338 0.8503 -0.2656 0.9325 0.2447 0.8756 0.1272 0.4659 -0.0134 -0.0 0.0134 -7.138 -0.02 7.158 -2.547 -0.007 2.554 -2.381 -0.007 2.388 19 H 1 0.4382 0.7601 0.4798 0.8774 -0.4776 -0.0447 -0.1952 -0.4406 0.8762 -0.0822 -0.0682 0.1503 -11.026 -9.148 20.174 -3.934 -3.264 7.199 -3.678 -3.051 6.729 20 C 13 -0.1363 -0.3554 0.9247 0.4436 0.8127 0.3777 0.8858 -0.4617 -0.0469 -0.0042 -5.0E-4 0.0048 -2.267 -0.282 2.55 -0.809 -0.101 0.91 -0.756 -0.094 0.85 21 H 1 -0.2454 -0.4682 0.8489 0.4759 0.7047 0.5263 0.8446 -0.5331 -0.05 -0.0042 -0.0018 0.0061 -2.252 -0.986 3.237 -0.803 -0.352 1.155 -0.751 -0.329 1.08 22 H 1 0.4149 0.76 0.5002 -0.1931 -0.4637 0.8647 0.8891 -0.4554 -0.0456 -0.0119 -0.0015 0.0133 -6.328 -0.781 7.109 -2.258 -0.279 2.537 -2.111 -0.261 2.371 23 H 1 PT1360.400S 2026-01-27T18:28:58.000 -10.31295 -10.31221 -10.31220 -10.31013 -10.31012 -10.30957 -10.30956 -10.30679 -10.30679 -1.23032 -0.97009 -0.96177 -0.88146 -0.85551 -0.84898 -0.84464 -0.76077 -0.71881 -0.70739 -0.69616 -0.66316 -0.63963 -0.62144 -0.58353 -0.57667 -0.57657 -0.54749 -0.54065 -0.53238 -0.52919 -0.51574 -0.51127 -0.47548 -0.47416 -0.46843 -0.45055 -0.43617 -0.43407 -0.41514 -0.36810 -0.34966 -0.34755 -0.34333 -0.21571 0.03200 0.04603 0.05604 0.09580 0.14545 0.15188 0.18373 0.18731 0.19592 0.20557 0.21309 0.22656 0.22872 0.24092 0.24110 0.24297 0.30567 0.31222 0.33852 0.34758 0.35760 0.36125 0.36711 0.37287 0.38205 0.39944 0.41431 0.43727 0.43944 0.45364 0.47757 0.49158 0.49361 0.50709 0.51992 0.52604 0.53285 0.55033 0.55331 0.56366 0.56526 0.57002 0.57510 0.58749 0.58872 0.60713 0.63159 0.63531 0.65750 0.65809 0.67694 0.69419 0.70298 0.71412 0.72423 0.72897 0.73201 0.74078 0.74309 0.74966 0.75655 0.76086 0.76910 0.77453 0.78729 0.79692 0.80951 0.81312 0.82215 0.82928 0.83177 0.84748 0.85382 0.86668 0.89365 0.89484 0.90584 0.92800 0.93392 0.98446 1.01003 1.01139 1.03917 1.07974 1.14088 1.14423 1.15709 1.16205 1.20134 1.24801 1.26790 1.28782 1.31454 1.31763 1.32162 1.33864 1.33875 1.34975 1.36175 1.36800 1.37338 1.39530 1.40675 1.42100 1.47296 1.56054 1.59005 1.59958 1.61033 1.72738 1.73656 1.74734 1.76233 1.77661 1.78008 1.79480 1.80229 1.80898 1.81579 1.82645 1.83093 1.83296 1.83766 1.84524 1.85584 1.85777 1.86207 1.89457 1.89558 1.92789 1.93136 1.97322 1.99367 2.00563 2.02320 2.03759 2.05781 2.05919 2.06327 2.06628 2.07843 2.07888 2.13188 2.18184 2.19082 2.19120 2.20856 2.22490 2.22898 2.23179 2.24198 2.30357 2.35360 2.35937 2.37044 2.38103 2.38235 2.38452 2.39196 2.39801 2.42628 2.42948 2.43700 2.50570 2.54577 2.56338 2.61040 2.61225 2.68112 2.69580 2.69723 2.70687 2.71882 2.72101 2.72474 2.76099 2.81089 2.81209 2.81473 2.81707 2.84478 2.95022 2.95024 2.95910 2.96479 3.04008 3.09203 3.13499 3.16278 3.19953 3.21521 3.26926 3.34342 3.42056 3.64874 3.70480 3.74307 -19.33443 -10.36556 -10.33688 -10.33687 -10.31128 -10.31128 -10.31076 -10.31074 -10.31067 -10.31066 -10.31024 -10.31023 -10.30508 -10.30508 -1.17331 -0.96431 -0.95845 -0.86966 -0.85009 -0.84614 -0.84165 -0.73907 -0.70789 -0.70461 -0.69204 -0.65067 -0.62203 -0.60374 -0.56574 -0.55953 -0.54628 -0.54267 -0.52464 -0.52356 -0.51659 -0.51448 -0.50010 -0.46800 -0.45818 -0.44662 -0.44115 -0.43217 -0.42955 -0.34866 -0.34174 -0.33816 -0.33723 -0.12563 0.00444 0.04615 0.05254 0.06141 0.13168 0.14695 0.15354 0.18425 0.18812 0.19798 0.20759 0.21963 0.22784 0.23000 0.24172 0.24192 0.25233 0.31837 0.32137 0.34469 0.35311 0.36145 0.36311 0.36818 0.37773 0.38659 0.40246 0.41605 0.44101 0.44534 0.45621 0.48299 0.49370 0.49436 0.51370 0.52254 0.53095 0.53575 0.55375 0.55671 0.56567 0.56776 0.57247 0.57923 0.59749 0.59986 0.61111 0.63461 0.64019 0.65927 0.66121 0.68350 0.69952 0.70513 0.71778 0.72982 0.73088 0.73630 0.74354 0.74775 0.75515 0.75822 0.76331 0.77297 0.77823 0.79342 0.79975 0.81131 0.81480 0.82500 0.83139 0.83540 0.85011 0.85652 0.87050 0.89709 0.89764 0.90944 0.92963 0.93834 0.98979 1.01735 1.01806 1.04311 1.09289 1.14641 1.14675 1.16207 1.16784 1.22003 1.26936 1.28071 1.29006 1.31719 1.31995 1.32543 1.34162 1.34276 1.35199 1.36447 1.37065 1.37520 1.39756 1.41031 1.42346 1.48523 1.57339 1.59186 1.61228 1.61411 1.73285 1.74137 1.75162 1.76642 1.78249 1.78968 1.79803 1.80425 1.81388 1.82054 1.83091 1.83293 1.83643 1.84147 1.84938 1.85952 1.86058 1.86549 1.89612 1.89659 1.93036 1.93308 1.97998 2.00265 2.01048 2.02565 2.04097 2.05919 2.06278 2.06948 2.07035 2.08032 2.08334 2.14040 2.18459 2.19135 2.19967 2.21205 2.22818 2.23159 2.23319 2.24546 2.31623 2.35721 2.36412 2.37448 2.38495 2.38539 2.38977 2.39605 2.40277 2.42926 2.43174 2.44511 2.52034 2.55775 2.57958 2.61356 2.63717 2.69529 2.69806 2.71224 2.71233 2.72578 2.73556 2.77590 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