Gaussian 09 23-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 50 50 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methylbutanoate) nosymm scf=maxcyc=512 426.27329999999984 0 1 AuxInfo=1/0/N:41,28,13,15,12,16,4,36,3,37,6,34,23,14,11,5,35,7,33,2,32,21,25,1,24,45,48,26,46,47,49,50,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(20,21)(26,27)(29,30,31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,28.1,29.1,30.1,31.1,32.1/rA:50nCC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHCHHHNO1O1NO1O1/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s3;s1;s11;s12;s13;s14;s11s15;s16;s15;s13;s12;s1;s21;s21;s23;s21;s25;s25;s27;s28;s28;s28;s1;s7s32;s33;s34;s35;s32s36;s37;s36;s34;s14;s41;s41;s41;s5;s45;s45;s35;s48;s48;/rC:-.0072,.1442,-.2849;1.1021,1.0578,.2588;1.2788,1.5176,1.5588;2.3616,2.3514,1.8399;3.2398,2.697,.8091;3.0876,2.2408,-.5006;2.0015,1.4121,-.7622;3.7953,2.5313,-1.267;2.5341,2.7301,2.839;.5999,1.2271,2.3543;-.0292,-1.1809,.4913;.7219,-2.2778,.0501;.76,-3.461,.7858;.0567,-3.5945,1.9895;-.6882,-2.4946,2.4308;-.7264,-1.306,1.7021;-1.3233,-.488,2.091;-1.2501,-2.5639,3.359;1.3456,-4.2974,.4122;1.2797,-2.2162,-.878;-1.3811,.9162,-.1361;-1.4302,1.3484,.8669;-1.4719,2.0331,-1.0812;-1.5415,2.9185,-1.8274;-2.6205,.0126,-.303;-2.8001,-.7648,-1.2121;-3.4684,.2192,.7079;-4.6717,-.5872,.6902;-5.2349,-.3998,-.2265;-5.2384,-.2761,1.5662;-4.4063,-1.6451,.7517;.4141,.0064,-1.7545;1.5759,.7646,-2.0051;2.1486,.8084,-3.2715;1.5281,.0674,-4.2762;.3824,-.6988,-4.051;-.1806,-.7312,-2.7742;-1.0719,-1.3134,-2.5842;-.0551,-1.2584,-4.8677;3.0387,1.3865,-3.4857;.1205,-4.8693,2.7958;.2778,-5.7419,2.1535;.9517,-4.8372,3.5124;-.7985,-5.0268,3.3698;4.3769,3.5763,1.1184;5.1491,3.8653,.2028;4.4998,3.9794,2.2763;2.1097,.0899,-5.6268;1.553,-.5656,-6.509;3.126,.7633,-5.8066; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-147334.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methyl 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,72=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single point 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 12 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 12 14 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 2 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 1 1 1 2 0 0 2 0 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 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 /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. NBasis= 828 RedAO= T EigKep= 1.03D-06 NBF= 828 NBsUse= 816 1.00D-06 EigRej= 8.73D-07 NBFU= 816 Grimme-D3 -0.0624504701 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426.27329999999984 AuxInfo=1/0/N:41,28,13,15,12,16,4,36,3,37,6,34,23,14,11,5,35,7,33,2,32,21,25,1,24,45,48,26,46,47,49,50,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(20,21)(26,27)(29,30,31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,28.1,29.1,30.1,31.1,32.1/rA:50nCC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHCHHHNO1O1NO1O1/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s3;s1;s11;s12;s13;s14;s11s15;s16;s15;s13;s12;s1;s21;s21;s23;s21;s25;s25;s27;s28;s28;s28;s1;s7s32;s33;s34;s35;s32s36;s37;s36;s34;s14;s41;s41;s41;s5;s45;s45;s35;s48;s48;/rC:-.0072,.1442,-.2849;1.1021,1.0578,.2588;1.2788,1.5176,1.5588;2.3616,2.3514,1.8399;3.2398,2.697,.8091;3.0876,2.2408,-.5005;2.0015,1.4121,-.7622;3.7953,2.5313,-1.267;2.5341,2.7301,2.839;.5999,1.2271,2.3543;-.0292,-1.1809,.4913;.7219,-2.2778,.0501;.76,-3.461,.7858;.0567,-3.5946,1.9895;-.6882,-2.4946,2.4308;-.7264,-1.306,1.7021;-1.3233,-.488,2.091;-1.2501,-2.5639,3.359;1.3456,-4.2974,.4122;1.2797,-2.2162,-.878;-1.3811,.9162,-.1361;-1.4302,1.3484,.8669;-1.4719,2.0331,-1.0812;-1.5415,2.9185,-1.8274;-2.6205,.0126,-.303;-2.8001,-.7648,-1.2121;-3.4684,.2192,.7079;-4.6717,-.5872,.6902;-5.2349,-.3998,-.2264;-5.2384,-.2761,1.5662;-4.4064,-1.6451,.7517;.4141,.0064,-1.7544;1.5759,.7646,-2.0051;2.1486,.8084,-3.2715;1.5281,.0674,-4.2762;.3824,-.6988,-4.051;-.1806,-.7312,-2.7742;-1.0719,-1.3134,-2.5842;-.0551,-1.2584,-4.8677;3.0387,1.3865,-3.4857;.1205,-4.8693,2.7958;.2778,-5.7419,2.1535;.9517,-4.8372,3.5124;-.7985,-5.0268,3.3698;4.3769,3.5763,1.1184;5.1491,3.8653,.2028;4.4998,3.9794,2.2763;2.1097,.0899,-5.6268;1.553,-.5656,-6.509;3.126,.7633,-5.8066; 0.000000 1.536502 0.000000 2.634188 1.390191 0.000000 3.872665 2.399913 1.395272 0.000000 4.272780 2.749454 2.408063 1.397593 0.000000 3.744310 2.432686 2.834703 2.452920 1.395127 0.000000 2.422869 1.405972 2.433192 2.789774 2.377678 1.390961 0.000000 4.595819 3.428122 3.917295 3.426413 2.155448 1.082891 2.173709 0.000000 4.785717 3.391819 2.164422 1.082313 2.149421 3.420312 3.871629 4.299953 0.000000 2.916549 2.161507 1.085418 2.152303 3.393768 3.919980 3.422176 5.002501 2.496951 0.000000 1.535859 2.519085 3.183079 4.473451 5.081896 4.733505 3.524018 5.612352 5.232326 3.108796 0.000000 2.551510 3.363746 4.122082 5.227071 5.627207 5.130094 3.989104 5.857307 6.011750 4.196276 1.400783 0.000000 3.838316 4.562304 5.064873 6.120515 6.638643 6.291503 5.261647 7.023842 6.759595 4.946097 2.430754 1.393782 0.000000 4.376709 5.072797 5.273822 6.378879 7.149140 7.031245 6.034998 7.880861 6.845421 4.865845 2.842167 2.436746 1.400506 0.000000 3.847306 4.532388 4.552689 5.756256 6.709119 6.728527 5.717682 7.683380 6.151940 3.939021 2.433419 2.775426 2.395224 1.399823 0.000000 2.562949 3.318867 3.466190 4.788764 5.705566 5.654966 4.571975 6.632242 5.311632 2.932798 1.402774 2.402327 2.773593 2.435802 1.394628 0.000000 2.788663 3.410229 3.328191 4.658801 5.710547 5.798168 4.775545 6.825870 5.078867 2.590323 2.171084 3.398745 3.857721 3.400741 2.131885 1.084721 0.000000 4.707084 5.316166 5.127865 6.285952 7.371531 7.536382 6.585298 8.533272 6.528133 4.336344 3.409819 3.862553 3.386185 2.155265 1.087243 2.145164 2.433617 0.000000 4.695123 5.362943 5.927315 6.875856 7.257232 6.827545 5.865808 7.446536 7.529065 5.903198 3.407237 2.144484 1.087272 2.154869 3.385470 3.860770 4.944980 4.292583 0.000000 2.753115 3.470312 4.458615 5.424104 5.552320 4.824498 3.701213 5.386825 6.313117 4.771407 2.158792 1.084619 2.141986 3.408628 3.859853 3.392666 4.310151 4.947041 2.449582 0.000000 1.582878 2.518393 3.210794 4.469003 5.041561 4.675071 3.475595 5.539152 5.241134 3.197322 2.572691 3.828676 4.959199 5.189617 4.324587 2.957338 2.633464 4.933960 5.909051 4.176353 0.000000 2.191195 2.620509 2.801115 4.041151 4.861230 4.803832 3.799300 5.767028 4.638306 2.519636 2.915617 4.295111 5.285216 5.282401 4.214807 2.870349 2.209612 4.642127 6.307672 4.805666 1.093205 0.000000 2.519339 3.061404 3.847262 4.830069 5.119968 4.600994 3.542859 5.293971 5.648117 4.091979 3.857904 4.967518 6.217043 6.590591 5.783372 4.410451 4.054721 6.395050 7.088254 5.066430 1.465898 2.065270 0.000000 3.525644 3.847493 4.624176 5.385604 5.464529 4.862965 3.994615 5.380124 6.198473 4.993298 4.946568 5.970768 7.268019 7.716438 6.939864 5.564963 5.196743 7.552541 8.088321 5.935140 2.625953 3.120372 1.160057 0.000000 2.616695 3.907238 4.575619 5.906279 6.541172 6.130801 4.851066 6.959604 6.620190 4.348285 2.961433 4.067203 4.967778 5.043246 4.182469 3.057257 2.768519 4.682586 5.900639 4.528756 1.542953 2.137726 2.451000 3.454379 0.000000 3.079976 4.551129 5.433647 6.757855 7.249121 6.648639 5.291165 7.373322 7.555042 5.314777 3.279121 4.035679 4.892386 5.139984 4.552255 3.617444 3.628806 5.151185 5.683735 4.343126 2.448901 3.265599 3.099861 3.940713 1.209535 0.000000 3.601537 4.668509 4.994594 6.310073 7.151942 6.966218 5.788277 7.874463 6.846578 4.503082 3.719573 4.922045 5.606195 5.349193 4.250018 3.291424 2.648547 4.437956 6.607757 5.566951 2.356913 2.335484 3.236779 4.174523 1.335484 2.258625 0.000000 4.821121 6.019099 6.371282 7.708756 8.566945 8.343975 7.116062 9.232843 8.218547 5.818145 4.684524 5.688482 6.145834 5.752421 4.747229 4.135947 3.630977 4.768411 7.074716 6.366494 3.710945 3.779524 4.499118 5.331610 2.356569 2.674576 1.448623 0.000000 5.256238 6.520599 7.020817 8.339427 9.082050 8.735654 7.479008 9.550832 8.919064 6.584221 5.312650 6.251911 6.806895 6.566390 5.667545 4.986661 4.547403 5.780777 7.674780 6.794373 4.073331 4.327477 4.561759 5.216844 2.647791 2.651996 2.092037 1.091996 0.000000 5.564934 6.609940 6.759541 8.046059 9.016272 8.940269 7.790244 9.875028 8.430177 6.080001 5.395315 6.467633 6.836140 6.263289 5.135468 4.630004 3.955776 4.935037 7.800761 7.226602 4.381604 4.198843 5.150493 5.948891 3.229648 3.728746 2.028541 1.088745 1.796956 0.000000 4.860911 6.155660 6.555528 7.934840 8.793249 8.533882 7.259394 9.422518 8.465693 5.990023 4.409373 5.214527 5.476284 5.025076 4.167210 3.815770 3.554957 4.195767 6.343146 5.942494 4.062079 4.222716 5.049652 5.973708 2.655030 2.685439 2.087404 1.092410 1.787122 1.797172 0.000000 1.534994 2.373154 3.742833 4.712849 4.668570 3.702990 2.340998 4.247921 5.745631 4.290253 2.578709 2.927264 4.312256 5.206942 4.998619 3.869277 4.248610 5.960167 4.907630 2.541120 2.582532 3.474720 2.849155 3.508600 3.363896 3.349611 4.602434 5.673993 5.866100 6.561834 5.678466 0.000000 2.418735 2.331420 3.654659 4.233114 3.797698 2.593862 1.464653 2.931170 5.314764 4.491185 3.548706 3.769535 5.129367 6.104688 5.951908 4.830289 5.172287 6.916551 5.614247 3.200460 3.501406 4.198300 3.428090 3.793342 4.590495 4.702854 5.753496 6.937169 7.134862 7.763506 7.013804 1.409734 0.000000 3.742828 3.690539 4.958941 5.343439 4.626933 3.257537 2.585073 3.114136 6.417146 5.850068 4.781127 4.753267 6.051293 7.172242 7.174492 6.121587 6.518558 8.178476 6.346944 3.953727 4.722404 5.497784 4.405160 4.489450 5.673630 5.586183 6.908949 8.009954 8.077643 8.896505 8.072984 2.439904 1.390576 0.000000 4.277168 4.661404 6.017700 6.581677 5.975395 4.627273 3.792204 4.501848 7.663473 6.794877 5.168468 4.986686 6.218020 7.405047 7.513956 6.535282 6.998626 8.540418 6.408255 4.101710 5.130746 6.069928 4.803376 4.852690 5.744611 5.367882 7.058999 7.970644 7.896640 8.946382 7.964285 2.757547 2.376226 1.394170 0.000000 3.878972 4.709340 6.098001 6.922684 6.581534 5.344612 4.230072 5.461849 7.991188 6.692100 4.586375 4.407687 5.582778 6.706711 6.810635 5.890408 6.377959 7.813583 5.813609 3.629790 4.587446 5.626896 4.440887 4.661656 4.855015 4.265184 6.190204 6.930763 6.802261 7.957739 6.847881 2.402610 2.784164 2.449237 1.396522 0.000000 2.644478 3.747646 5.095249 6.103687 6.024253 4.968214 3.661055 5.359381 7.131462 5.544856 3.299813 3.344092 4.583663 5.563102 5.518949 4.545962 5.003516 6.489888 5.019949 2.816528 3.333883 4.375341 3.489298 4.008665 3.551528 3.050079 4.882428 5.673886 5.669835 6.680424 5.578896 1.391991 2.431883 2.835998 2.411094 1.395806 0.000000 2.923278 4.293264 5.541229 6.692771 6.796285 5.854563 4.493811 6.340884 7.665807 5.799853 3.250228 3.329789 4.396049 5.234188 5.166494 4.300262 4.754189 6.075969 4.871071 3.042405 3.325680 4.373049 3.690285 4.324674 3.059456 2.273785 4.350869 4.920113 4.870721 5.971741 4.728265 2.153813 3.415336 3.917467 3.395530 2.155085 1.081481 0.000000 4.792954 5.743265 7.126394 7.991455 7.663413 6.418192 5.311924 6.492501 9.055694 7.665786 5.359700 5.082128 6.121981 7.245171 7.429487 6.604239 7.115185 8.414955 6.251033 4.314715 5.373583 6.447607 5.213349 5.375849 5.388251 4.598019 6.702334 7.256289 7.007753 8.320282 7.117611 3.393004 3.866168 3.417030 2.148030 1.082416 2.162536 2.500269 0.000000 4.589781 4.228382 5.344256 5.454458 4.494749 3.105365 2.914405 2.608754 6.485512 6.330756 5.640951 5.594372 6.851056 7.980096 7.997336 6.952664 7.323975 8.991639 7.096969 4.782629 5.565539 6.238367 5.152185 5.106387 6.636557 6.624813 7.828845 8.987958 9.070038 9.838508 9.087038 3.433689 2.172262 1.082726 2.155692 3.424005 3.918495 4.999956 4.298505 0.000000 5.885809 6.521608 6.607919 7.620755 8.421829 8.379942 7.460165 9.207554 7.973561 6.131160 4.351761 3.823149 2.536210 1.509701 2.535111 3.822366 4.666589 2.740539 2.740379 4.677612 6.657548 6.692193 8.075261 9.207991 6.399120 6.437468 6.567604 6.762853 7.602035 7.164308 5.921739 6.675627 7.543721 8.553499 8.738768 8.021293 6.945467 6.558300 8.473477 9.333215 0.000000 6.377589 7.106753 7.352277 8.363187 9.044156 8.869178 7.915322 9.618605 8.794017 6.979335 4.864181 4.076924 2.702879 2.164936 3.399324 4.570474 5.492791 3.726569 2.501792 4.756536 7.233561 7.405744 8.600869 9.703648 6.895559 6.750780 7.187457 7.294579 8.036930 7.787719 6.378947 6.952258 7.830274 8.708459 8.755126 7.996253 7.042671 6.624158 8.337303 9.499342 1.094866 0.000000 6.336697 6.735004 6.656350 7.514105 8.325163 8.412132 7.643848 9.231625 7.760189 6.183903 4.843354 4.311731 3.060250 2.159746 3.057334 4.308420 5.109927 3.168474 3.171447 5.123825 7.201041 7.136803 8.612528 9.740701 7.130120 7.278897 7.278099 7.592829 8.481967 7.931495 6.820600 7.175632 7.887496 8.906593 9.222275 8.640397 7.593603 7.326772 9.167827 9.595007 1.097950 1.766177 0.000000 6.381448 7.093256 7.101031 8.171058 9.084267 9.104944 8.147006 9.986381 8.459145 6.488341 4.865079 4.570463 3.399662 2.165156 2.703029 4.078079 4.744627 2.503986 3.725175 5.501175 6.924614 6.878024 8.372994 9.523230 6.496527 6.570076 6.460320 6.472486 7.350101 6.747955 5.595333 7.284382 8.250329 9.318952 9.477659 8.671527 7.522166 7.022457 9.089068 10.141666 1.094932 1.774616 1.766237 0.000000 5.741787 4.219639 3.745678 2.466172 1.470244 2.463065 3.723255 2.668380 2.659453 4.616445 6.514381 6.983617 7.919330 8.416886 8.014528 7.086718 7.068008 8.624694 8.466505 6.865202 6.465567 6.224876 6.436420 6.643600 7.980232 8.705434 8.543229 9.969675 10.488273 10.367968 10.224574 6.058086 5.050471 5.647762 7.037749 7.807332 7.380843 8.204149 8.879756 5.270990 9.605135 10.232411 9.394129 10.289175 0.000000 6.377439 4.925743 4.725419 3.569569 2.318992 2.717276 4.105707 2.402654 3.882904 5.681920 7.236165 7.573766 8.560323 9.207331 8.915502 7.969492 8.025526 9.604503 9.007765 7.288710 7.173230 7.075548 6.988795 7.055666 8.687162 9.307478 9.370729 10.793999 11.234006 11.265450 11.044103 6.414196 5.220843 5.515279 6.899126 7.851574 7.641723 8.560855 8.890813 4.919690 10.406934 10.946832 10.212993 11.156805 1.232135 0.000000 6.448329 4.914260 4.117045 2.722594 2.320498 3.567601 4.697321 3.892048 2.396192 4.773933 7.094093 7.640773 8.459725 8.785681 8.297679 7.455135 7.341726 8.777741 9.051429 7.661853 7.056017 6.638823 7.121928 7.379913 8.549140 9.378935 8.949377 10.367545 10.963831 10.651109 10.643246 6.980257 6.100361 6.808883 8.189649 8.881030 8.342832 9.093003 9.960844 6.485223 9.886743 10.599224 9.583782 10.506185 1.232199 2.175737 0.000000 5.746376 6.049148 7.373029 7.805732 7.035255 5.644583 5.042258 5.273491 8.878123 8.201878 6.604665 6.305501 7.453344 8.706254 8.912491 7.981581 8.466667 9.953677 7.503427 5.343934 6.558698 7.502188 6.104668 5.980691 7.122086 6.657765 8.441598 9.292496 9.129459 10.289251 9.281928 4.228149 3.722500 2.462789 1.470666 2.467527 3.749271 4.620552 2.660923 2.669954 9.974525 9.894370 10.447143 10.750707 7.924183 7.581312 9.126861 0.000000 6.455874 6.974360 8.336921 8.880703 8.188062 6.806804 6.094119 6.488255 9.960410 9.092874 7.203250 6.829648 7.888374 9.145416 9.416134 8.553756 9.068605 10.451218 7.865865 5.874237 7.170698 8.183317 6.735358 6.605565 7.501151 6.859005 8.826906 9.517143 9.250614 10.555415 9.454983 4.922419 4.696296 3.567105 2.320903 2.725762 4.120873 4.780532 2.399956 3.893396 10.351488 10.171460 10.910405 11.091568 9.127250 8.809858 10.320947 1.232020 0.000000 6.378849 6.400877 7.630838 7.846956 6.893401 5.508043 5.208757 4.917486 8.886235 8.555473 7.307458 7.023448 8.179389 9.444104 9.644477 8.689307 9.150638 10.687766 8.212990 6.047857 7.245113 8.101629 6.714366 6.501158 7.992220 7.652601 9.285501 10.238942 10.119056 11.198304 10.273616 4.934265 4.105377 2.717347 2.319395 3.570285 4.728883 5.684981 3.884343 2.404696 10.712628 10.667348 11.087692 11.538346 7.578440 7.058915 8.806996 1.232331 2.175710 0.000000 0.1320448 0.1083274 0.0821063 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 826 830 830 830 830 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1539.82902464928 -1540.03144550860 -0.202420859314 -1540.61761569412 -0.586170185523 -1540.65921027008 -0.041594575957 -1540.68573535379 -0.026525083718 -1540.68911146470 -0.003376110903 -1540.68937355275 -0.000262088057 -1540.68941959388 -0.000046041123 -1540.68942259198 -0.000002998102 -1540.68942274428 -0.000000152299 -1540.68942284687 -0.000000102596 -1540.68942285969 -0.000000012816 -1540.68942286029 -0.000000000597 -1540.68942286023 0.000000000058 -1540.68942286016 0.000000000071 -1540.68942286046 -0.000000000308 -1540.68942286 16 1.534338796273e+03 -1.015512663415e+04 3.798369415857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2516123 IEndB= 2516123 NGot= 5502926848 MDV= 5501416076 LenX= 5501416076 LenY= 5500673894 Requested convergence on RMS density matrix=1.00D-08 within 512 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. PT8842.200S 2024-05-23T09:37:40.000 -19.14920 -14.57225 -14.57086 -14.34289 -10.34518 -10.26841 -10.25862 -10.25698 -10.25649 -10.24392 -10.24125 -10.22709 -10.22382 -10.22338 -10.22205 -10.22148 -10.22000 -10.21890 -10.21570 -10.21559 -10.21202 -10.20755 -10.19976 -10.19566 -10.19252 -10.18945 -10.18807 -10.17548 -1.25075 -1.24940 -1.14606 -1.07727 -1.07594 -1.05931 -0.94812 -0.93472 -0.90468 -0.89160 -0.86999 -0.84270 -0.82143 -0.80846 -0.79679 -0.77182 -0.76942 -0.76459 -0.74200 -0.71500 -0.71264 -0.67657 -0.66528 -0.63276 -0.62420 -0.62058 -0.61194 -0.60253 -0.59347 -0.58462 -0.56666 -0.56184 -0.55636 -0.55497 -0.55264 -0.54497 -0.53608 -0.52731 -0.52501 -0.51605 -0.50826 -0.49735 -0.48906 -0.48221 -0.47917 -0.47298 -0.46896 -0.46639 -0.46111 -0.45264 -0.45192 -0.43883 -0.43103 -0.42692 -0.41428 -0.41102 -0.40451 -0.39946 -0.39644 -0.39555 -0.39218 -0.39144 -0.38139 -0.37089 -0.36842 -0.36189 -0.35905 -0.35238 -0.34100 -0.33886 -0.33855 -0.33742 -0.33712 -0.32803 -0.31927 -0.31824 -0.31686 -0.29945 -0.29402 -0.27378 -0.26534 -0.25737 -0.12096 -0.11624 -0.07851 -0.05593 -0.04262 -0.03286 -0.02734 -0.02371 -0.00961 -0.00270 0.00367 0.00472 0.00748 0.01022 0.01318 0.01864 0.02111 0.02510 0.02702 0.03651 0.03709 0.04025 0.04250 0.04487 0.04771 0.05102 0.05840 0.06068 0.06146 0.06715 0.06868 0.07243 0.07413 0.07955 0.08785 0.08901 0.09119 0.09296 0.09723 0.09827 0.10107 0.10396 0.10460 0.10580 0.11067 0.11491 0.11684 0.11864 0.12186 0.12323 0.12681 0.12748 0.13209 0.13450 0.13785 0.13848 0.14053 0.14388 0.14460 0.14891 0.14962 0.15133 0.15457 0.15632 0.15844 0.16037 0.16187 0.16634 0.16802 0.16873 0.17339 0.17653 0.17815 0.18074 0.18178 0.18462 0.18501 0.18657 0.19024 0.19155 0.19275 0.19472 0.19791 0.20029 0.20182 0.20412 0.20670 0.20685 0.21178 0.21397 0.21508 0.21724 0.22022 0.22393 0.22610 0.22645 0.22941 0.23204 0.23351 0.23401 0.23816 0.23831 0.24153 0.24457 0.24591 0.24973 0.25091 0.25354 0.25493 0.25684 0.25987 0.26076 0.26302 0.26577 0.26798 0.27010 0.27250 0.27380 0.27603 0.27775 0.28001 0.28409 0.28632 0.28739 0.29031 0.29227 0.29607 0.29991 0.30237 0.30391 0.30643 0.31149 0.31395 0.31514 0.31623 0.31931 0.32525 0.32721 0.33093 0.33356 0.33471 0.33488 0.33922 0.33986 0.34509 0.34580 0.34708 0.35070 0.35708 0.36094 0.36154 0.36730 0.36927 0.37590 0.37789 0.37957 0.38103 0.38435 0.38630 0.39129 0.39334 0.39507 0.40379 0.40696 0.40879 0.41774 0.42190 0.42876 0.43043 0.43405 0.43790 0.44546 0.44848 0.45469 0.46166 0.46482 0.46874 0.47607 0.47801 0.48404 0.48996 0.49839 0.50130 0.51022 0.51497 0.52156 0.52759 0.52896 0.54032 0.54272 0.54535 0.55208 0.55582 0.56006 0.56330 0.56740 0.57306 0.58090 0.58912 0.59043 0.59370 0.60150 0.60375 0.61595 0.61682 0.61835 0.61930 0.62396 0.62848 0.63137 0.63601 0.64038 0.64203 0.64741 0.64917 0.65238 0.65888 0.66112 0.66520 0.66633 0.67063 0.67479 0.67892 0.67999 0.68804 0.69325 0.69493 0.69783 0.70244 0.70394 0.70681 0.71080 0.71477 0.72008 0.72403 0.72853 0.72955 0.73454 0.73899 0.74134 0.74845 0.75077 0.75456 0.76084 0.76567 0.77164 0.77429 0.78600 0.78824 0.79320 0.79980 0.80356 0.81076 0.81273 0.81612 0.82313 0.82406 0.82739 0.84172 0.85225 0.85885 0.86861 0.87250 0.87538 0.87986 0.88293 0.88948 0.89818 0.90262 0.90563 0.91061 0.91368 0.91877 0.92464 0.93217 0.93607 0.93770 0.94581 0.95076 0.95568 0.96161 0.96537 0.97118 0.97797 0.98712 0.99047 0.99293 1.00260 1.00949 1.01362 1.01881 1.02199 1.02570 1.02906 1.04000 1.04693 1.04826 1.05426 1.05638 1.06000 1.06344 1.06710 1.06813 1.07371 1.07764 1.08210 1.08799 1.09539 1.10079 1.10435 1.10939 1.12536 1.13339 1.14278 1.14500 1.14792 1.15662 1.16619 1.16824 1.17834 1.18001 1.18497 1.19639 1.20396 1.21183 1.21565 1.22184 1.23067 1.24153 1.24279 1.24747 1.25671 1.26819 1.26948 1.28089 1.29390 1.29805 1.30309 1.30871 1.32392 1.33175 1.34175 1.34853 1.35969 1.36210 1.37973 1.38252 1.38520 1.39486 1.41032 1.41522 1.42645 1.43370 1.44152 1.44418 1.45735 1.46134 1.47720 1.48117 1.48739 1.49799 1.50033 1.50495 1.51029 1.51562 1.52271 1.52934 1.53252 1.54110 1.54603 1.55201 1.55337 1.55629 1.55942 1.56287 1.56890 1.57397 1.57708 1.58770 1.59634 1.59913 1.60484 1.60937 1.61947 1.62723 1.63375 1.63488 1.64871 1.65980 1.67586 1.67838 1.68206 1.68715 1.69312 1.70108 1.70284 1.71028 1.71188 1.71424 1.72629 1.73499 1.74183 1.75357 1.76392 1.76712 1.77129 1.77908 1.78674 1.79762 1.80289 1.80704 1.81524 1.82331 1.82813 1.83015 1.83812 1.85278 1.85499 1.86131 1.86917 1.87502 1.88198 1.88935 1.89744 1.90346 1.90531 1.91034 1.91696 1.92601 1.92906 1.93824 1.94716 1.95684 1.95985 1.96280 1.97038 1.97239 1.98456 1.99061 1.99449 1.99999 2.00937 2.02081 2.02443 2.02854 2.03010 2.05236 2.05948 2.06160 2.07510 2.07987 2.08373 2.08709 2.10117 2.10834 2.11230 2.11709 2.11838 2.13347 2.14322 2.16116 2.16934 2.18723 2.20214 2.20661 2.21718 2.23395 2.24532 2.25065 2.25636 2.26296 2.27219 2.28867 2.29660 2.31705 2.33316 2.33464 2.34343 2.35751 2.38112 2.38648 2.40456 2.41311 2.41467 2.42066 2.42774 2.44188 2.44524 2.45930 2.46292 2.47822 2.48382 2.49442 2.50453 2.51802 2.52987 2.54259 2.54636 2.55490 2.57119 2.58055 2.60477 2.60781 2.61917 2.62362 2.63335 2.64596 2.65544 2.65964 2.67213 2.68471 2.69219 2.70408 2.70835 2.72002 2.74160 2.74556 2.75410 2.75557 2.75762 2.76172 2.76297 2.76622 2.76911 2.77563 2.77999 2.79025 2.79514 2.80424 2.80704 2.81062 2.81303 2.81637 2.81959 2.82421 2.83732 2.84377 2.84740 2.85062 2.85104 2.85726 2.86039 2.86717 2.88136 2.88872 2.89084 2.89436 2.89766 2.90400 2.92041 2.92781 2.93519 2.93924 2.94394 2.94740 2.96118 2.96278 2.97783 2.99210 3.00163 3.01819 3.02624 3.03339 3.05442 3.06883 3.07945 3.09316 3.09630 3.10265 3.10502 3.12569 3.14165 3.15726 3.15865 3.16792 3.19575 3.19593 3.20638 3.21508 3.22198 3.23328 3.24409 3.26717 3.29890 3.30997 3.31282 3.32013 3.34100 3.34608 3.34736 3.36568 3.37652 3.39163 3.41354 3.44803 3.46067 3.47821 3.51044 3.52707 3.53474 3.54381 3.55660 3.56625 3.57941 3.59738 3.63355 3.65413 3.67069 3.67803 3.68859 3.70207 3.71493 3.76258 3.76882 3.77061 3.78383 3.79522 3.80760 3.81136 3.81585 3.81817 3.82399 3.83438 3.90134 3.94281 3.99725 4.00997 4.03170 4.03666 4.05535 4.09250 4.10848 4.14841 4.16801 4.17611 4.18294 4.22494 4.26108 4.29037 4.37220 4.45224 4.52079 4.53453 4.61586 4.66656 4.71176 4.73828 4.81324 4.84093 4.84820 4.97403 4.97912 5.00027 5.00348 5.06299 5.09952 5.10326 5.13046 5.15633 5.16879 5.26032 5.38387 5.61136 5.72116 5.73374 5.87628 6.23346 6.23832 23.53479 23.64282 23.68328 23.78455 23.82615 23.86971 23.90417 23.92364 23.92876 23.93394 23.95394 23.95904 23.96525 23.99468 24.03078 24.05931 24.06468 24.08011 24.08271 24.09580 24.14960 24.15487 24.17396 24.35830 35.38458 35.39424 35.87265 49.88177 49.88394 49.89393 49.97818 49.98093 50.00813 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C C C C C C C H H H C C C C C C H H H H C H C N C O O C H H H C C C C C C H H H C H H H N O O N O O 1.837619 0.469931 -0.464054 -0.716608 -0.404509 -0.487927 0.539251 0.176691 0.178105 0.157773 0.382415 -0.533509 -0.765754 0.550706 -0.291200 -0.397765 0.148409 0.136860 0.138028 0.162723 0.202855 0.235291 -0.416219 -0.278323 -0.550860 -0.219084 0.018366 -0.216981 0.178287 0.175369 0.181697 0.718148 0.540513 -0.467865 -0.275074 -0.319748 -0.371749 0.180936 0.174816 0.174240 -0.424583 0.153355 0.178867 0.152762 -0.226163 -0.034351 -0.011720 -0.230539 -0.015453 -0.023977 0.00000 -7.5879 -7.8851 9.5437 14.5201 -208.2322 -207.1234 -232.6087 -18.3081 -2.8824 -2.3014 7.7559 8.8647 -16.6206 -18.3081 -2.8824 -2.3014 -639.6869 -303.2371 730.3295 -197.5299 -199.5893 157.7937 -261.4245 -88.0432 143.4483 -35.2912 -7081.8839 -5808.8366 -10007.1005 -2075.1379 435.0818 -1812.7989 236.5143 1453.1121 346.2367 -2687.3280 -2814.8889 -2229.1926 -38.8876 -16.1324 -511.0367 GINC-KIMIK2188 EGARCIAP 2024-05-23T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1540.6894229 RMSD=6.793e-09 Dipole=-2.9853131,-3.1022398,3.7547903 Quadrupole=5.7663124,6.5907037,-12.3570161,-13.6116217,-2.1429587,-1.7110276 PG=C01 [X(C24H17N3O6)] 0 -0.007209 0.144247 -0.284856 0 1.10215 1.05783 0.258768 0 1.278819 1.517589 1.558784 0 2.361622 2.351444 1.839868 0 3.239831 2.697039 0.809053 0 3.087591 2.240803 -0.500547 0 2.00151 1.412109 -0.76221 0 3.795309 2.531262 -1.266981 0 2.534053 2.730059 2.839028 0 0.599914 1.227095 2.354292 0 -0.029216 -1.180855 0.491341 0 0.721873 -2.27783 0.050088 0 0.759974 -3.460992 0.785821 0 0.056668 -3.594553 1.98954 0 -0.688211 -2.494567 2.430777 0 -0.726432 -1.306043 1.702123 0 -1.323304 -0.48804 2.091012 0 -1.250089 -2.563941 3.358989 0 1.345643 -4.297385 0.412191 0 1.279691 -2.216188 -0.878049 0 -1.381061 0.916191 -0.136078 0 -1.430214 1.348376 0.866866 0 -1.471892 2.033077 -1.081156 0 -1.541517 2.918543 -1.82737 0 -2.620525 0.01255 -0.303007 0 -2.800075 -0.764763 -1.212139 0 -3.468413 0.219238 0.707875 0 -4.67171 -0.587156 0.690174 0 -5.234887 -0.399819 -0.226446 0 -5.238386 -0.276117 1.566244 0 -4.406351 -1.645061 0.751667 0 0.414123 0.006426 -1.754445 0 1.575901 0.764578 -2.005097 0 2.148615 0.808431 -3.2715 0 1.528091 0.067373 -4.276235 0 0.382413 -0.698768 -4.051014 0 -0.180561 -0.731214 -2.774189 0 -1.071941 -1.313415 -2.58423 0 -0.055126 -1.258366 -4.867736 0 3.03867 1.386545 -3.485701 0 0.120522 -4.869328 2.795809 0 0.277844 -5.741912 2.153487 0 0.95173 -4.837193 3.512436 0 -0.798494 -5.026844 3.369808 0 4.376872 3.576283 1.118384 0 5.149104 3.865315 0.20281 0 4.499828 3.97937 2.276277 0 2.109721 0.089875 -5.626812 0 1.55303 -0.565645 -6.509004 0 3.126009 0.763285 -5.806581