Gaussian 09 11-Jul-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=generic,read) 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:-.0073,.1428,-.2844;1.102,1.0566,.259;1.2791,1.5161,1.5589;2.3618,2.3502,1.84;3.2395,2.6961,.809;3.0869,2.2403,-.5005;2.0008,1.4114,-.7622;3.7946,2.5315,-1.2667;2.5352,2.7289,2.839;.6006,1.2244,2.3544;-.0281,-1.1822,.4919;.7252,-2.2779,.0515;.7649,-3.4608,.7874;.061,-3.5956,1.9906;-.6863,-2.497,2.4309;-.7262,-1.3087,1.702;-1.3252,-.4918,2.09;-1.2488,-2.5675,3.3588;1.3523,-4.2962,.4143;1.2832,-2.2151,-.8764;-1.381,.914,-.1344;-1.43,1.3445,.8693;-1.4729,2.0328,-1.0773;-1.544,2.9201,-1.8211;-2.6203,.0106,-.3017;-2.7973,-.773,-1.2053;-3.4737,.2261,.704;-4.6784,-.5774,.6831;-5.2353,-.3946,-.2383;-5.2503,-.26,1.5536;-4.4162,-1.6357,.7521;.4133,.0055,-1.7542;1.5749,.764,-2.0051;2.1471,.8082,-3.2717;1.5265,.0674,-4.2763;.381,-.6987,-4.051;-.1818,-.7316,-2.774;-1.0734,-1.3134,-2.5837;-.0566,-1.2575,-4.8683;3.0369,1.3866,-3.4867;.1268,-4.8701,2.7971;.2858,-5.7426,2.155;.9575,-4.8366,3.5142;-.7923,-5.0295,3.3705;4.3773,3.5756,1.1186;5.1497,3.8628,.2029;4.4989,3.9788,2.2763;2.1084,.0898,-5.6276;1.5514,-.5664,-6.5088;3.1243,.7635,-5.8065; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31682.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generi 1/38=1,40=2/1 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=2203,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 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 -0.0624280374 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 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:-.0073,.1428,-.2844;1.102,1.0566,.259;1.2791,1.5161,1.5589;2.3618,2.3502,1.84;3.2395,2.6961,.809;3.0869,2.2403,-.5005;2.0008,1.4114,-.7622;3.7946,2.5315,-1.2667;2.5352,2.7289,2.839;.6006,1.2244,2.3544;-.0281,-1.1822,.4919;.7252,-2.2779,.0515;.7649,-3.4608,.7874;.061,-3.5956,1.9906;-.6863,-2.497,2.4309;-.7262,-1.3087,1.702;-1.3252,-.4918,2.09;-1.2488,-2.5675,3.3588;1.3523,-4.2962,.4143;1.2832,-2.2151,-.8764;-1.381,.914,-.1344;-1.43,1.3445,.8693;-1.4729,2.0328,-1.0772;-1.544,2.9201,-1.8211;-2.6203,.0106,-.3017;-2.7973,-.773,-1.2053;-3.4737,.2261,.704;-4.6784,-.5774,.6831;-5.2353,-.3946,-.2383;-5.2503,-.26,1.5536;-4.4162,-1.6357,.7521;.4133,.0055,-1.7542;1.5749,.764,-2.0051;2.1472,.8082,-3.2717;1.5265,.0674,-4.2763;.3809,-.6987,-4.051;-.1818,-.7316,-2.774;-1.0734,-1.3134,-2.5837;-.0566,-1.2575,-4.8683;3.0369,1.3866,-3.4867;.1268,-4.8701,2.7971;.2858,-5.7426,2.155;.9575,-4.8366,3.5142;-.7923,-5.0295,3.3705;4.3773,3.5756,1.1186;5.1497,3.8628,.2029;4.4989,3.9788,2.2763;2.1084,.0898,-5.6276;1.5514,-.5664,-6.5088;3.1243,.7635,-5.8065; 0.000000 1.536507 0.000000 2.634149 1.390130 0.000000 3.872788 2.400056 1.395325 0.000000 4.272812 2.749460 2.407866 1.397451 0.000000 3.744352 2.432603 2.834359 2.452700 1.394987 0.000000 2.422871 1.405909 2.433030 2.789871 2.377775 1.391071 0.000000 4.596239 3.428264 3.916988 3.425985 2.154988 1.082938 2.174110 0.000000 4.786232 3.392251 2.165002 1.082344 2.148901 3.419836 3.871738 4.299042 0.000000 2.915935 2.161139 1.085491 2.152658 3.393808 3.919703 3.421858 5.002260 2.498229 0.000000 1.535785 2.518620 3.182459 4.472886 5.081223 4.732962 3.523611 5.612209 5.232203 3.107382 0.000000 2.551289 3.362095 4.119885 5.224604 5.624613 5.127951 3.987476 5.855677 6.009514 4.193441 1.400682 0.000000 3.838108 4.560687 5.062558 6.117706 6.635667 6.289086 5.259949 7.021834 6.756924 4.943080 2.430699 1.393715 0.000000 4.376695 5.071966 5.272528 6.377229 7.147337 7.029819 6.034095 7.879750 6.844055 4.863751 2.842242 2.436661 1.400425 0.000000 3.847392 4.532501 4.552849 5.756378 6.709033 6.728441 5.717724 7.683539 6.152658 3.938404 2.433467 2.775231 2.395020 1.399750 0.000000 2.563088 3.319564 3.467219 4.789872 5.706410 5.655615 4.572539 6.633111 5.313418 2.933080 1.402738 2.402044 2.773316 2.435694 1.394593 0.000000 2.788757 3.411985 3.331123 4.661951 5.713177 5.800123 4.777013 6.827901 5.083022 2.593085 2.170968 3.398493 3.857540 3.400766 2.131997 1.084815 0.000000 4.707344 5.316837 5.128876 6.287034 7.372329 7.536982 6.585867 8.534047 6.529993 4.336750 3.409960 3.862403 3.385971 2.155118 1.087286 2.145298 2.433948 0.000000 4.694883 5.360934 5.924432 6.872200 7.253304 6.824331 5.863587 7.443687 7.525373 5.899730 3.407184 2.144464 1.087284 2.154736 3.385255 3.860505 4.944810 4.292318 0.000000 2.752449 3.467889 4.455707 5.420797 5.548739 4.821334 3.698601 5.384229 6.309976 4.768128 2.158452 1.084633 2.142117 3.408660 3.859675 3.392290 4.309724 4.946906 2.449850 0.000000 1.582469 2.518005 3.210328 4.468728 5.041323 4.674907 3.475369 5.539396 5.241352 3.196450 2.572302 3.828675 4.959210 5.189544 4.324193 2.956662 2.631986 4.933603 5.909225 4.176157 0.000000 2.190684 2.620387 2.800769 4.041202 4.861538 4.804248 3.799596 5.767819 4.638859 2.518554 2.914098 4.293633 5.283505 5.280604 4.212944 2.868524 2.207474 4.640438 6.306060 4.804203 1.093270 0.000000 2.519642 3.060832 3.845817 4.828706 5.119100 4.600818 3.542929 5.294466 5.646856 4.090146 3.858209 4.968645 6.218053 6.591105 5.783156 4.409936 4.052970 6.394569 7.089648 5.067682 1.465942 2.065128 0.000000 3.526482 3.847135 4.622310 5.383635 5.463457 4.863207 3.995363 5.381303 6.196201 4.990934 4.947381 5.972813 7.269866 7.717419 6.939756 5.564532 5.194743 7.551908 8.090790 5.937666 2.625984 3.119924 1.160045 0.000000 2.616400 3.906939 4.575393 5.906119 6.540887 6.130495 4.850695 6.959681 6.620632 4.347706 2.961834 4.068731 4.969598 5.044682 4.182813 3.056683 2.765835 4.682584 5.902872 4.530138 1.542741 2.137164 2.450918 3.454281 0.000000 3.077472 4.549316 5.431274 6.756127 7.248151 6.648320 5.290544 7.374039 7.553557 5.311069 3.273640 4.031390 4.887163 5.133268 4.544321 3.609591 3.620137 5.142849 5.679399 4.340316 2.449284 3.264649 3.105290 3.948301 1.209167 0.000000 3.605510 4.671744 4.998494 6.313172 7.153995 6.967724 5.790112 7.875714 6.850565 4.507870 3.728383 4.932198 5.618399 5.362381 4.262344 3.301649 2.655664 4.449998 6.620151 5.575477 2.357047 2.335625 3.231085 4.166229 1.336425 2.258612 0.000000 4.824238 6.021838 6.375080 7.711901 8.568804 8.345003 7.117288 9.233520 8.222866 5.822992 4.693354 5.699910 6.160695 5.768935 4.761967 4.146407 3.637326 4.783462 7.090229 6.376119 3.710167 3.778943 4.492947 5.322397 2.356079 2.672651 1.448159 0.000000 5.255722 6.520330 7.022731 8.340831 9.081395 8.733258 7.476464 9.547693 8.922290 6.587952 5.316842 6.257656 6.815884 6.577625 5.677883 4.993251 4.551820 5.792459 7.684120 6.797995 4.071728 4.328028 4.555355 5.207519 2.646940 2.649972 2.091938 1.092065 0.000000 5.570377 6.615238 6.766699 8.052308 9.020528 8.943110 7.793294 9.877078 8.438042 6.089160 5.408246 6.483390 6.856722 6.287037 5.157883 4.646431 3.968317 4.959331 7.821990 7.239771 4.381701 4.199715 5.142642 5.936220 3.229869 3.727234 2.028396 1.088835 1.797010 0.000000 4.865728 6.159720 6.559101 7.938051 8.796459 8.537450 7.263321 9.426443 8.469219 5.993006 4.419156 5.228468 5.493261 5.041857 4.180012 3.824317 3.557064 4.206606 6.361464 5.955744 4.061943 4.220541 5.046463 5.968757 2.654417 2.682625 2.087318 1.092493 1.786657 1.797420 0.000000 1.535005 2.373138 3.742764 4.712994 4.668676 3.703168 2.341026 4.248619 5.746006 4.289699 2.578881 2.927766 4.312640 5.207241 4.998728 3.869273 4.248282 5.960314 4.908094 2.541366 2.582401 3.474734 2.850619 3.511435 3.363504 3.348983 4.604427 5.675037 5.862210 6.564232 5.683271 0.000000 2.418692 2.331323 3.654490 4.233200 3.797808 2.594084 1.464643 2.931954 5.314902 4.490699 3.548518 3.768873 5.128628 6.104307 5.951896 4.830478 5.172732 6.916804 5.613270 3.199076 3.501295 4.198626 3.429260 3.796023 4.590084 4.702958 5.754709 6.937487 7.130383 7.765037 7.018059 1.409715 0.000000 3.742841 3.690485 4.958801 5.343537 4.627078 3.257819 2.585084 3.115064 6.417188 5.849651 4.781038 4.752879 6.050757 7.171952 7.174480 6.121729 6.518854 8.178676 6.346188 3.952786 4.722475 5.498356 4.406846 4.493177 5.673295 5.587294 6.909367 8.009276 8.071507 8.896477 8.077197 2.439921 1.390628 0.000000 4.277163 4.661287 6.017500 6.581683 5.975412 4.627421 3.792113 4.502637 7.663488 6.794327 5.168593 4.987235 6.218469 7.405308 7.513976 6.535198 6.998229 8.540433 6.408862 4.102231 5.130884 6.070415 4.805582 4.857362 5.744340 5.369590 7.059109 7.969471 7.889322 8.945422 7.968744 2.757545 2.376174 1.394029 0.000000 3.878974 4.709215 6.097824 6.922681 6.581484 5.344663 4.229924 5.462513 7.991331 6.691491 4.586870 4.409435 5.584531 6.707821 6.810915 5.890258 6.376980 7.813639 5.815943 3.632034 4.587488 5.627078 4.443073 4.666170 4.854725 4.266681 6.190607 6.929898 6.794976 7.957083 6.852743 2.402557 2.784000 2.448984 1.396386 0.000000 2.644482 3.747613 5.095175 6.103809 6.024335 4.968387 3.661048 5.360143 7.131832 5.544260 3.300427 3.346172 4.585627 5.564341 5.519261 4.545765 5.002345 6.489936 5.022454 2.819150 3.333735 4.375201 3.491132 4.012315 3.551054 3.050144 4.883705 5.674061 5.664077 6.681366 5.583975 1.391959 2.431843 2.835976 2.411146 1.395891 0.000000 2.923035 4.293042 5.540966 6.692704 6.796201 5.854597 4.493673 6.341532 7.666068 5.798984 3.251106 3.333134 4.399473 5.236356 5.166981 4.299789 4.752083 6.075906 4.875443 3.046591 3.324937 4.372116 3.691322 4.327271 3.058402 2.272375 4.352077 4.920345 4.864842 5.972735 4.733452 2.153645 3.415224 3.917481 3.395730 2.155447 1.081519 0.000000 4.793295 5.743354 7.126454 7.991590 7.663380 6.418200 5.311827 6.493018 9.056009 7.665470 5.360824 5.084958 6.125036 7.247344 7.430442 6.604528 7.114327 8.415550 6.254978 4.318211 5.373952 6.448047 5.215749 5.380520 5.388419 4.600369 6.702846 7.255466 7.000060 8.319289 7.123032 3.393182 3.866019 3.416548 2.147538 1.082446 2.162942 2.501252 0.000000 4.590138 4.228798 5.344621 5.455094 4.495470 3.106224 2.914927 2.610206 6.485973 6.330923 5.641112 5.593861 6.850340 7.979861 7.997682 6.953301 7.325034 8.992323 7.095787 4.781358 5.565889 6.239397 5.153814 5.109828 6.636421 6.626197 7.829238 8.987226 9.063906 9.838392 9.091210 3.433932 2.172651 1.082765 2.155259 3.423573 3.918502 4.999999 4.297642 0.000000 5.885787 6.520650 6.606416 7.618707 8.419580 8.378164 7.459067 9.206026 7.971692 6.128935 4.351835 3.823059 2.536152 1.509703 2.535111 3.822310 4.666700 2.740396 2.740208 4.677685 6.657556 6.690380 8.075828 9.209013 6.400824 6.430820 6.581507 6.781268 7.615486 7.191097 5.939857 6.675929 7.543238 8.553093 8.739032 8.022564 6.946846 6.560769 8.475964 9.332775 0.000000 6.377633 7.105621 7.350546 8.360767 9.041432 8.866979 7.913938 9.616636 8.791704 6.976965 4.864322 4.076988 2.703012 2.164991 3.399264 4.570379 5.492794 3.726312 2.501843 4.756793 7.233955 7.404320 8.602133 9.705633 6.897880 6.744927 7.201755 7.313624 8.050596 7.814660 6.398734 6.952619 7.829628 8.707849 8.755374 7.997783 7.044361 6.627286 8.340235 9.498525 1.094876 0.000000 6.336723 6.734000 6.654549 7.511664 8.322676 8.410327 7.642845 9.230085 7.757701 6.181274 4.843550 4.311720 3.060255 2.159908 3.057632 4.308642 5.110425 3.168696 3.171273 5.124008 7.200701 7.134502 8.612550 9.741063 7.131424 7.272191 7.291365 7.610426 8.494895 7.957721 6.837502 7.176206 7.887298 8.906587 9.223032 8.642147 7.595354 7.329532 9.170809 9.594991 1.097953 1.766170 0.000000 6.381767 7.092998 7.100539 8.170145 9.083054 9.103966 8.146525 9.985588 8.458618 6.487233 4.865400 4.570541 3.399716 2.165300 2.703250 4.078270 4.744961 2.504012 3.725060 5.501343 6.925055 6.876811 8.373845 9.524369 6.498435 6.563221 6.474720 6.491905 7.365200 6.776625 5.613078 7.284762 8.250133 9.318712 9.477809 8.672450 7.523236 7.024347 9.091026 10.141505 1.094959 1.774357 1.766260 0.000000 5.742622 4.220443 3.746235 2.466646 1.471043 2.463705 3.724136 2.668221 2.658951 4.617263 6.514349 6.981395 7.916466 8.415272 8.014938 7.088244 7.071531 8.626060 8.462410 6.861952 6.466251 6.226145 6.436446 6.643302 7.980826 8.705552 8.545791 9.972103 10.488399 10.372695 10.228310 6.058990 5.051354 5.648599 7.038453 7.808013 7.381714 8.204880 8.880380 5.272293 9.602840 10.229506 9.391416 10.288050 0.000000 6.377342 4.925596 4.725115 3.569314 2.318884 2.717086 4.105641 2.401772 3.881974 5.681898 7.234934 7.570121 8.555877 9.204206 8.914573 7.969804 8.027932 9.604567 9.001904 7.283948 7.173468 7.076559 6.989053 7.056225 8.687160 9.307438 9.372288 10.795193 11.232441 11.268602 11.047210 6.414162 5.220831 5.515305 6.899002 7.851344 7.641660 8.560676 8.890435 4.920235 10.403009 10.942143 10.208701 11.154074 1.231820 0.000000 6.448107 4.914049 4.116587 2.722082 2.320404 3.567508 4.697333 3.891527 2.394722 4.773818 7.093172 7.637829 8.456201 8.783369 8.297353 7.455828 7.344463 8.778436 9.046769 7.658029 7.055322 6.638570 7.120139 7.377410 8.548441 9.377438 8.950863 10.369149 10.963779 10.655361 10.645414 6.980228 6.100437 6.809108 8.189726 8.880954 8.342805 9.092750 9.960767 6.486099 9.883805 10.595728 9.580410 10.504435 1.231970 2.176230 0.000000 5.747130 6.049740 7.373507 7.806345 7.035823 5.645283 5.042824 5.274703 8.878658 8.202060 6.605398 6.306478 7.454132 8.706902 8.913026 7.982118 8.466978 9.954219 7.504251 5.344842 6.559781 7.503674 6.107956 5.986654 7.122708 6.660846 8.442032 9.291448 9.121936 10.288005 9.286982 4.228906 3.723175 2.463320 1.471425 2.468089 3.750040 4.621484 2.660633 2.669705 9.975094 9.894804 10.448249 10.751149 7.925276 7.581563 9.127497 0.000000 6.455704 6.974124 8.336606 8.880619 8.188034 6.806923 6.093950 6.489042 9.960304 9.092164 7.203058 6.830038 7.888631 9.145270 9.415585 8.553115 9.067520 10.450538 7.866428 5.874830 7.171023 8.183966 6.738258 6.611462 7.500997 6.861538 8.826340 9.514955 9.241685 10.552719 9.459176 4.922234 4.696151 3.566938 2.320803 2.725475 4.120680 4.780576 2.398880 3.892771 10.351343 10.171314 10.910861 11.091107 9.127882 8.809760 10.321061 1.231754 0.000000 6.378630 6.400463 7.630287 7.846562 6.893040 5.507829 5.208352 4.917815 8.885658 8.554696 7.307122 7.023018 8.178745 9.443528 9.644054 8.689014 9.150388 10.687470 8.212201 6.047155 7.245246 8.102260 6.716540 6.505942 7.991956 7.654895 9.284921 10.236976 10.110880 11.196144 10.277682 4.934094 4.105110 2.717018 2.319300 3.570145 4.728847 5.685153 3.883682 2.403643 10.711909 10.666410 11.087469 11.537636 7.578590 7.058417 8.806830 1.232070 2.176167 0.000000 0.1319545 0.1083111 0.0821310 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 -1539.82426973823 -1540.02369251606 -0.199422777828 -1540.61345865991 -0.589766143844 -1540.65504139389 -0.041582733988 -1540.68315887226 -0.028117478363 -1540.68663348238 -0.003474610122 -1540.68691450599 -0.000281023609 -1540.68696494521 -0.000050439225 -1540.68696816165 -0.000003216439 -1540.68696835342 -0.000000191773 -1540.68696849742 -0.000000143995 -1540.68696850979 -0.000000012370 -1540.68696851105 -0.000000001262 -1540.68696851111 -0.000000000055 -1540.68696851097 0.000000000140 -1540.68696851087 0.000000000101 -1540.68696851 16 1.534343328249e+03 -1.015486044271e+04 3.798265686091e+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. PT8854S 2024-07-11T15:53:57.000 -19.15017 -14.57170 -14.56995 -14.34268 -10.34605 -10.26936 -10.25908 -10.25775 -10.25657 -10.24338 -10.24321 -10.22784 -10.22426 -10.22415 -10.22257 -10.22214 -10.22079 -10.21926 -10.21685 -10.21589 -10.21328 -10.20802 -10.20120 -10.19723 -10.19383 -10.19109 -10.18952 -10.17725 -1.25025 -1.24854 -1.14718 -1.07691 -1.07521 -1.06041 -0.94849 -0.93473 -0.90505 -0.89243 -0.87091 -0.84330 -0.82158 -0.80924 -0.79784 -0.77234 -0.77032 -0.76597 -0.74300 -0.71516 -0.71375 -0.67741 -0.66585 -0.63407 -0.62487 -0.62147 -0.61317 -0.60228 -0.59465 -0.58432 -0.56772 -0.56198 -0.55597 -0.55422 -0.55330 -0.54484 -0.53530 -0.52823 -0.52549 -0.51680 -0.50914 -0.49842 -0.48990 -0.48332 -0.48036 -0.47409 -0.46965 -0.46711 -0.46186 -0.45386 -0.45314 -0.44039 -0.43259 -0.42805 -0.41509 -0.41206 -0.40537 -0.39999 -0.39709 -0.39609 -0.39292 -0.39256 -0.38213 -0.37196 -0.36863 -0.36287 -0.36009 -0.35313 -0.34227 -0.33819 -0.33761 -0.33637 -0.33589 -0.32846 -0.31896 -0.31807 -0.31640 -0.30019 -0.29452 -0.27516 -0.26616 -0.25839 -0.12052 -0.11555 -0.07921 -0.05672 -0.04343 -0.03347 -0.02854 -0.02459 -0.01108 -0.00294 0.00314 0.00376 0.00630 0.00945 0.01295 0.01745 0.02016 0.02416 0.02602 0.03521 0.03638 0.03905 0.04192 0.04426 0.04678 0.05026 0.05781 0.05982 0.06070 0.06631 0.06795 0.07178 0.07385 0.07851 0.08754 0.08851 0.09059 0.09235 0.09647 0.09772 0.10024 0.10311 0.10407 0.10507 0.11038 0.11408 0.11649 0.11792 0.12132 0.12284 0.12625 0.12678 0.13142 0.13404 0.13696 0.13848 0.13941 0.14338 0.14404 0.14849 0.14913 0.15045 0.15396 0.15592 0.15816 0.15969 0.16120 0.16580 0.16733 0.16808 0.17274 0.17589 0.17750 0.17987 0.18113 0.18451 0.18459 0.18602 0.18948 0.19130 0.19235 0.19398 0.19756 0.19977 0.20125 0.20368 0.20575 0.20673 0.21088 0.21296 0.21437 0.21660 0.21943 0.22334 0.22546 0.22598 0.22894 0.23094 0.23305 0.23356 0.23741 0.23788 0.24126 0.24347 0.24553 0.24893 0.25041 0.25331 0.25435 0.25628 0.25942 0.26042 0.26299 0.26518 0.26748 0.26930 0.27218 0.27313 0.27538 0.27705 0.28004 0.28358 0.28570 0.28690 0.29005 0.29235 0.29593 0.29957 0.30192 0.30337 0.30613 0.31105 0.31406 0.31475 0.31613 0.31870 0.32518 0.32682 0.33031 0.33291 0.33431 0.33458 0.33896 0.33949 0.34474 0.34580 0.34672 0.35014 0.35680 0.36042 0.36138 0.36675 0.36860 0.37576 0.37752 0.37895 0.38077 0.38415 0.38605 0.39077 0.39291 0.39463 0.40296 0.40682 0.40832 0.41805 0.42144 0.42897 0.43023 0.43352 0.43725 0.44486 0.44830 0.45488 0.46028 0.46355 0.46800 0.47650 0.47763 0.48309 0.48934 0.49778 0.50044 0.50972 0.51373 0.52098 0.52825 0.52978 0.53951 0.54119 0.54454 0.55111 0.55542 0.55885 0.56221 0.56627 0.57200 0.57979 0.58812 0.58947 0.59296 0.60072 0.60316 0.61499 0.61595 0.61726 0.61820 0.62273 0.62764 0.63055 0.63481 0.63935 0.64081 0.64622 0.64833 0.65157 0.65789 0.66020 0.66443 0.66571 0.66981 0.67339 0.67802 0.67873 0.68700 0.69226 0.69382 0.69674 0.70146 0.70318 0.70580 0.70973 0.71374 0.71915 0.72269 0.72773 0.72885 0.73365 0.73843 0.74026 0.74756 0.75002 0.75343 0.75974 0.76458 0.77069 0.77319 0.78508 0.78701 0.79252 0.79874 0.80283 0.81006 0.81249 0.81564 0.82217 0.82341 0.82722 0.84125 0.85153 0.85793 0.86759 0.87194 0.87493 0.87904 0.88201 0.88888 0.89746 0.90167 0.90505 0.90979 0.91330 0.91802 0.92388 0.93164 0.93488 0.93720 0.94521 0.95084 0.95514 0.96140 0.96543 0.97005 0.97759 0.98641 0.98995 0.99227 1.00170 1.00870 1.01276 1.01790 1.02102 1.02514 1.02846 1.03959 1.04633 1.04758 1.05356 1.05640 1.05998 1.06341 1.06695 1.06757 1.07385 1.07743 1.08196 1.08750 1.09438 1.10015 1.10334 1.10884 1.12497 1.13263 1.14208 1.14420 1.14752 1.15673 1.16586 1.16850 1.17839 1.17962 1.18498 1.19620 1.20381 1.21194 1.21572 1.22179 1.23104 1.24096 1.24268 1.24769 1.25586 1.26810 1.26848 1.28088 1.29395 1.29781 1.30229 1.30838 1.32291 1.33144 1.34073 1.34742 1.35904 1.36086 1.37863 1.38177 1.38390 1.39379 1.40984 1.41450 1.42551 1.43186 1.44070 1.44329 1.45666 1.46095 1.47571 1.48019 1.48624 1.49709 1.49926 1.50413 1.50910 1.51440 1.52142 1.52847 1.53143 1.53997 1.54469 1.55131 1.55258 1.55515 1.55864 1.56193 1.56800 1.57311 1.57594 1.58633 1.59561 1.59780 1.60459 1.60869 1.61857 1.62635 1.63303 1.63393 1.64801 1.65811 1.67485 1.67786 1.68083 1.68718 1.69349 1.70017 1.70212 1.70871 1.71094 1.71303 1.72556 1.73343 1.74081 1.75295 1.76229 1.76635 1.77064 1.77828 1.78646 1.79700 1.80135 1.80602 1.81426 1.82231 1.82707 1.82928 1.83777 1.85215 1.85430 1.86032 1.86842 1.87418 1.88116 1.88831 1.89692 1.90280 1.90451 1.90884 1.91628 1.92470 1.92789 1.93764 1.94639 1.95587 1.95876 1.96189 1.96954 1.97172 1.98351 1.98969 1.99341 1.99894 2.00851 2.01988 2.02335 2.02705 2.02907 2.05164 2.05872 2.06093 2.07462 2.07908 2.08259 2.08678 2.10043 2.10718 2.11178 2.11587 2.11746 2.13276 2.14199 2.16035 2.16773 2.18558 2.20137 2.20557 2.21638 2.23314 2.24519 2.25032 2.25676 2.26294 2.27110 2.28788 2.29581 2.31629 2.33237 2.33387 2.34253 2.35617 2.38011 2.38573 2.40337 2.41185 2.41374 2.41855 2.42622 2.44057 2.44416 2.45854 2.46242 2.47736 2.48303 2.49236 2.50368 2.51619 2.52882 2.54059 2.54508 2.55323 2.56992 2.57988 2.60313 2.60634 2.61863 2.62284 2.63232 2.64489 2.65457 2.65866 2.67158 2.68372 2.69103 2.70331 2.70788 2.71891 2.74043 2.74439 2.75325 2.75467 2.75687 2.76148 2.76281 2.76552 2.76943 2.77465 2.77925 2.78932 2.79478 2.80368 2.80615 2.81016 2.81253 2.81587 2.81907 2.82375 2.83663 2.84335 2.84711 2.85016 2.85081 2.85675 2.85941 2.86646 2.88061 2.88804 2.89116 2.89313 2.89755 2.90303 2.91955 2.92738 2.93421 2.93867 2.94298 2.94725 2.96026 2.96202 2.97698 2.99085 3.00095 3.01741 3.02608 3.03228 3.05379 3.06811 3.07867 3.09287 3.09654 3.10158 3.10465 3.12478 3.14182 3.15666 3.15779 3.16640 3.19433 3.19536 3.20590 3.21336 3.22112 3.23270 3.24351 3.26680 3.29959 3.30885 3.31365 3.31943 3.34082 3.34769 3.34928 3.36524 3.37601 3.39114 3.41259 3.44726 3.46040 3.47803 3.50943 3.52570 3.53437 3.54383 3.55578 3.56582 3.57871 3.59598 3.63294 3.65288 3.67120 3.67792 3.68892 3.70171 3.71444 3.76368 3.76646 3.77141 3.78284 3.79353 3.80805 3.81211 3.81389 3.81786 3.82278 3.83401 3.90081 3.94255 3.99598 4.00972 4.03188 4.03538 4.05452 4.09200 4.10709 4.14740 4.16649 4.17480 4.18196 4.22416 4.26100 4.28908 4.37122 4.45153 4.52202 4.53582 4.61523 4.66710 4.71180 4.73834 4.81267 4.84013 4.84716 4.97505 4.98020 5.00118 5.00466 5.06048 5.10070 5.10458 5.13012 5.15733 5.16981 5.25996 5.38298 5.61006 5.72157 5.73428 5.87505 6.23484 6.23984 23.53415 23.64148 23.68247 23.78400 23.82522 23.86896 23.90211 23.92218 23.92812 23.93345 23.95343 23.95852 23.96375 23.99342 24.03044 24.05848 24.06385 24.07916 24.08226 24.09463 24.14883 24.15448 24.17275 24.35875 35.38548 35.39524 35.87310 49.88265 49.88497 49.89273 49.97899 49.98204 50.00712 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 1.834746 0.473310 -0.468878 -0.718120 -0.402212 -0.489082 0.536293 0.175750 0.177087 0.154226 0.390028 -0.530526 -0.763695 0.549621 -0.289562 -0.398123 0.145298 0.134605 0.136315 0.161034 0.204816 0.231112 -0.418511 -0.269255 -0.559219 -0.211691 0.017380 -0.215014 0.178009 0.173866 0.180865 0.716315 0.538691 -0.468096 -0.271466 -0.320865 -0.373256 0.180203 0.174094 0.173055 -0.422711 0.152881 0.178634 0.151877 -0.230498 -0.028647 -0.006762 -0.234970 -0.010252 -0.018699 0.00000 -7.4305 -7.7419 9.2497 14.1671 -207.6700 -206.6947 -231.6065 -17.8792 -2.7006 -2.4215 7.6538 8.6290 -16.2828 -17.8792 -2.7006 -2.4215 -634.6984 -299.6500 721.1831 -194.8764 -196.0496 156.3078 -258.5608 -86.7085 142.8386 -34.8021 -7065.6879 -5798.1501 -9951.9680 -2056.0110 438.5403 -1798.7690 237.5459 1435.6064 344.8666 -2673.8005 -2805.3646 -2226.5869 -35.4375 -12.5142 -508.7422 GINC-KIMIK2183 EGARCIAP 2024-07-11T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1540.6869685 RMSD=7.836e-09 Dipole=-2.9233954,-3.0458875,3.6390928 Quadrupole=5.6903781,6.4154778,-12.1058559,-13.2927488,-2.0078436,-1.8003464 PG=C01 [X(C24H17N3O6)] 0 -0.007341 0.142809 -0.284366 0 1.101999 1.056601 0.258959 0 1.279132 1.516119 1.558932 0 2.361806 2.350238 1.83999 0 3.239493 2.696137 0.809025 0 3.08686 2.240277 -0.500511 0 2.000811 1.411378 -0.762241 0 3.794569 2.531502 -1.26673 0 2.53523 2.728939 2.838979 0 0.600593 1.224436 2.354417 0 -0.028079 -1.182169 0.491933 0 0.725181 -2.277865 0.051525 0 0.764893 -3.460807 0.7874 0 0.06101 -3.595577 1.990553 0 -0.686307 -2.496996 2.430935 0 -0.726197 -1.308734 1.70201 0 -1.325237 -0.491767 2.090003 0 -1.24878 -2.567467 3.358754 0 1.352319 -4.296231 0.414326 0 1.283202 -2.215142 -0.876433 0 -1.381001 0.914028 -0.134403 0 -1.429988 1.344524 0.869346 0 -1.472947 2.032765 -1.077249 0 -1.543979 2.920081 -1.82111 0 -2.620344 0.010646 -0.301675 0 -2.797299 -0.773034 -1.205344 0 -3.473747 0.226113 0.703963 0 -4.678374 -0.577382 0.683132 0 -5.235314 -0.394578 -0.238284 0 -5.250301 -0.260027 1.553619 0 -4.416196 -1.635707 0.752064 0 0.41335 0.005538 -1.754201 0 1.574866 0.763984 -2.005073 0 2.147152 0.808224 -3.271713 0 1.526508 0.067364 -4.276325 0 0.380945 -0.698672 -4.051007 0 -0.181763 -0.73164 -2.773985 0 -1.073423 -1.313388 -2.583734 0 -0.056583 -1.257522 -4.868286 0 3.036907 1.38658 -3.486702 0 0.126772 -4.870103 2.797065 0 0.285848 -5.742573 2.155002 0 0.957503 -4.836562 3.514186 0 -0.7923 -5.029491 3.370508 0 4.377343 3.575596 1.118568 0 5.149667 3.862797 0.20292 0 4.498894 3.978794 2.276327 0 2.108406 0.089776 -5.627615 0 1.551446 -0.566398 -6.508779 0 3.124303 0.763523 -5.806543