Gaussian 09 22-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 41 41 (5D, 7F) 6-311+G(d,p) UB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethanol) nosymm scf=maxcyc=512 332.22499999999985 0 2 AuxInfo=1/0/N:32,15,17,13,14,3,4,23,24,5,7,25,27,19,12,2,22,9,29,1,39,36,40,41,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:41nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;s25;s19;s32;s32;s32;s29;s36;s36;s9;s39;s39;/rC:-.0006,-.0017,.463;-.0021,-1.2656,-.26;.6525,-1.4019,-1.512;-.6509,-2.4105,.2718;.6614,-2.6063,-2.195;1.1843,-.5553,-1.9313;-.6572,-3.6171,-.4072;-1.1776,-2.3329,1.2159;.0023,-3.7074,-1.6378;1.1779,-2.7089,-3.1409;-1.1711,-4.4817,-.0066;-.0016,.001,1.9259;-.7121,.9809,2.6584;.7044,-.9769,2.6634;-.7163,.9752,4.0471;-1.2875,1.7311,2.1252;.703,-.9672,4.0533;1.2763,-1.7332,2.1352;-.0053,.0063,4.7743;-1.2882,1.7301,4.581;1.2669,-1.7251,4.5913;.0021,1.2603,-.2635;.6491,2.4069,.2669;-.6499,1.3932,-1.5173;.656,3.6119,-.415;1.1738,2.3319,1.2124;-.658,2.596,-2.2032;-1.1803,.5453,-1.9356;-.0008,3.6988,-1.6471;-1.1726,2.6959,-3.1504;1.1685,4.4777,-.0152;.0147,.0314,6.2819;.7593,.7506,6.6485;-.9554,.3364,6.689;.2718,-.948,6.6972;-.0011,4.9641,-2.3659;-.5705,5.015,-3.4628;.5682,5.9325,-1.8481;.0033,-4.9744,-2.3535;-.5676,-5.9412,-1.8346;.5748,-5.0283,-3.4492; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-122050.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethano 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=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 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 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 41 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= 662 RedAO= T EigKep= 1.47D-06 NBF= 662 NBsUse= 654 1.00D-06 EigRej= 9.33D-07 NBFU= 654 Grimme-D3 -0.0418310544 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 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 0 332.22499999999985 AuxInfo=1/0/N:32,15,17,13,14,3,4,23,24,5,7,25,27,19,12,2,22,9,29,1,39,36,40,41,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:41nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;s25;s19;s32;s32;s32;s29;s36;s36;s9;s39;s39;/rC:-.0006,-.0017,.463;-.0021,-1.2656,-.26;.6525,-1.4019,-1.5121;-.6509,-2.4105,.2718;.6614,-2.6063,-2.195;1.1843,-.5553,-1.9313;-.6572,-3.6171,-.4072;-1.1776,-2.3329,1.2159;.0023,-3.7074,-1.6378;1.1779,-2.7089,-3.1409;-1.1711,-4.4817,-.0066;-.0016,.001,1.9259;-.7121,.9809,2.6584;.7044,-.9769,2.6634;-.7163,.9752,4.0471;-1.2875,1.7311,2.1252;.703,-.9672,4.0533;1.2763,-1.7332,2.1352;-.0053,.0063,4.7743;-1.2882,1.7301,4.581;1.2669,-1.7251,4.5913;.0021,1.2603,-.2635;.6491,2.4069,.2669;-.6499,1.3932,-1.5173;.656,3.6119,-.415;1.1738,2.3319,1.2124;-.658,2.596,-2.2032;-1.1803,.5453,-1.9356;-.0008,3.6988,-1.6471;-1.1726,2.6959,-3.1504;1.1685,4.4777,-.0152;.0147,.0314,6.2819;.7593,.7506,6.6485;-.9554,.3364,6.689;.2718,-.948,6.6972;-.0011,4.9641,-2.3659;-.5705,5.015,-3.4628;.5682,5.9325,-1.8481;.0033,-4.9744,-2.3535;-.5676,-5.9412,-1.8346;.5749,-5.0283,-3.4492; 0.000000 1.456142 0.000000 2.507632 1.419411 0.000000 2.502380 1.419324 2.428621 0.000000 3.779921 2.445833 1.384603 2.801029 0.000000 2.728213 2.169165 1.084135 3.415154 2.133017 0.000000 3.776249 2.445491 2.800548 1.384594 2.440626 3.884416 0.000000 2.717863 2.167773 3.414368 1.083899 3.884773 4.317796 2.134201 0.000000 4.259773 2.803651 2.398691 2.398959 1.399041 3.379205 1.399021 3.380089 0.000000 4.659017 3.431508 2.153470 3.883351 1.082610 2.470072 3.415515 4.967118 2.153764 0.000000 4.654144 3.431298 3.882904 2.153574 3.415332 4.966792 1.082631 2.472211 2.153423 4.299440 0.000000 1.462853 2.526331 3.770326 2.995458 4.921332 4.073508 4.354744 2.708114 5.143096 5.865759 5.019572 0.000000 2.508286 3.750767 4.993298 4.147454 6.189583 5.198236 5.526596 3.643992 6.399041 7.128772 6.095293 1.414831 0.000000 2.507980 3.021451 4.197390 3.100364 5.124613 4.638917 4.272440 2.734260 5.142850 6.075739 4.788530 1.413765 2.416551 0.000000 3.783095 4.907353 6.199038 5.071459 7.327282 6.457185 6.397924 4.378507 7.399997 8.296243 6.812912 2.441169 1.388666 2.782716 0.000000 2.724252 4.040045 5.177780 4.581852 6.424669 5.271864 5.951012 4.165928 6.738027 7.316037 6.569389 2.164855 1.085407 3.404515 2.142690 0.000000 3.783800 4.380705 5.582489 4.267996 6.459839 6.017982 5.363576 3.667744 6.355092 7.417218 5.687337 2.441243 2.782712 1.389851 2.405710 3.867868 0.000000 2.724835 2.754966 3.714979 2.764957 4.459935 4.234638 3.708226 2.688153 4.444696 5.366446 4.258001 2.164299 3.405000 1.085392 3.867953 4.309814 2.143454 0.000000 4.311262 5.192483 6.475635 5.150743 7.472732 6.833390 6.356263 4.416777 7.409845 8.451203 6.660129 2.848409 2.434392 2.434362 1.404636 3.411195 1.403361 3.410769 0.000000 4.649127 5.836388 7.120455 6.009968 8.277672 7.331137 7.339843 5.276702 8.360879 9.241976 7.723038 3.419759 2.142270 3.869817 1.087229 2.455715 3.393993 4.955113 2.157471 0.000000 4.649645 5.035535 6.142689 4.775563 6.870031 6.627161 5.680392 4.211676 6.658061 7.795050 5.889213 3.419468 3.869742 2.143063 3.394201 4.954946 1.087090 2.456143 2.156332 4.297338 0.000000 1.456186 2.525945 3.011555 3.766676 4.372240 2.734113 4.923923 4.060985 5.154293 5.041498 5.866265 2.525741 3.020906 3.750385 4.379326 2.755143 4.907916 4.042077 5.191518 5.035322 5.837912 0.000000 2.502329 3.766812 4.203758 4.989694 5.585102 3.727288 6.200766 5.167479 6.436629 6.169581 7.130219 2.994000 3.099320 4.146850 4.266608 2.767762 5.071881 4.585210 5.148552 4.777283 6.012903 1.419323 0.000000 2.507754 3.011582 3.083668 4.203428 4.263230 2.707775 5.131859 4.651087 5.143533 4.775386 6.088370 3.770127 4.196463 4.992988 5.580421 3.713306 6.199419 5.179278 6.474764 6.140799 7.121250 1.419401 2.428603 0.000000 3.776237 4.924166 5.132463 6.200725 6.468011 4.465838 7.347363 6.431372 7.449476 6.903305 8.307306 4.353266 4.270798 5.525944 5.361483 3.710421 6.398100 5.954692 6.353429 5.681590 7.342965 2.445501 1.384594 2.800547 0.000000 2.717778 4.061150 4.651440 5.167657 6.021570 4.268337 6.431699 5.223927 6.780037 6.660401 7.308170 2.706276 2.733658 3.643362 3.667240 2.692957 4.379098 4.169824 4.414283 4.215548 5.280610 2.167790 1.083901 3.414364 2.134177 0.000000 3.780022 4.372397 4.263589 5.584799 5.367001 3.660347 6.467472 6.021108 6.363006 5.691341 7.428416 4.920776 5.123144 6.189156 6.457257 4.458647 7.327472 6.426866 7.471104 6.868154 8.278981 2.445831 2.801008 1.384611 2.440614 3.884754 0.000000 2.728398 2.734022 2.707399 3.726811 3.659456 2.608109 4.464889 4.267988 4.424044 4.195649 5.384362 4.073876 4.638313 5.198099 6.016009 4.231802 6.457615 5.272304 6.833254 6.624273 7.330979 2.169168 3.415145 1.084134 3.884413 4.317810 2.133011 0.000000 4.259823 5.154539 5.144140 6.436455 6.363409 4.425155 7.449221 6.779592 7.406164 6.684218 8.425015 5.142009 5.141081 6.398468 6.352492 4.445014 7.400102 6.741172 7.407367 6.657505 8.363207 2.803660 2.398948 2.398702 1.399012 3.380065 1.399039 3.379203 0.000000 4.659138 5.041641 4.775714 6.169190 5.691219 4.196564 6.902578 6.659864 6.683610 5.893788 7.835923 5.865392 6.074216 7.128383 7.414398 5.364406 8.296364 7.317899 8.449708 7.792345 9.242857 3.431504 3.883329 2.153477 3.415501 4.967098 1.082609 2.470059 2.153759 0.000000 4.654104 5.866552 6.089102 7.130248 7.429174 5.385413 8.307460 7.307852 8.425492 7.836923 9.259863 5.017835 4.786774 6.094570 5.685342 4.261173 6.813006 6.573582 6.656673 5.891533 7.726885 3.431308 2.153576 3.882905 1.082632 2.472177 3.415322 4.966789 2.153417 4.299428 0.000000 5.818966 6.669258 7.950270 6.521298 8.901359 8.316755 7.649018 5.716246 8.757837 9.881895 7.830623 4.356139 3.815644 3.819119 2.533630 4.675687 2.537315 4.679839 1.507942 2.734244 2.740733 6.659753 6.498097 7.944984 7.620945 5.686432 8.889637 8.319780 8.736076 9.873070 7.794536 0.000000 6.277191 7.236853 8.440319 7.255571 9.459710 8.688979 8.418197 6.540028 9.439716 10.391128 8.682874 4.841885 4.258953 4.343699 2.999191 5.060668 3.112746 5.177498 2.156668 3.070245 3.258618 6.971989 6.593948 8.311332 7.621692 5.676584 9.152392 8.802863 8.836689 10.175226 7.646213 1.098185 0.000000 6.307804 7.194698 8.536045 6.987031 9.497338 8.926492 8.128684 6.093346 9.306130 10.509610 8.251707 4.869223 4.089003 4.548049 2.728524 4.783639 3.375918 5.477296 2.162780 2.548913 3.686271 7.078660 6.935735 8.279660 7.986960 6.205515 9.179582 8.630035 9.039234 10.120701 8.161388 1.095303 1.764428 0.000000 6.311493 6.969877 8.230638 6.654085 9.053972 8.685520 7.645955 5.836399 8.784032 10.035503 7.714264 4.872475 4.582637 4.057033 3.420239 5.523744 2.678984 4.736880 2.164518 3.752897 2.455447 7.307598 7.262677 8.591191 8.457145 6.454043 9.625037 8.880531 9.554842 10.599079 8.677538 1.094461 1.767770 1.776389 0.000000 5.715067 6.576050 6.456226 7.859040 7.601304 5.661954 8.826384 8.213399 8.702025 7.801648 9.806046 6.561433 6.451010 7.815878 7.586156 5.681337 8.768268 8.169819 8.692666 7.770106 9.734266 4.258906 3.727471 3.727260 2.463034 4.594902 2.462962 4.593683 1.455246 2.670687 2.670260 9.955702 9.979562 10.213596 10.824407 0.000000 6.395663 7.073026 6.817527 8.312172 7.823688 6.037640 9.157454 8.732197 8.929706 7.925875 10.123943 7.382596 7.332399 8.663714 8.528809 6.521110 9.690250 8.960311 9.656961 8.718286 10.661799 4.966034 4.711774 4.112074 3.572476 5.665618 2.728795 4.762694 2.313830 2.416297 3.898546 10.960751 11.054079 11.184681 11.810741 1.236924 0.000000 6.393661 7.393226 7.342581 8.693972 8.546358 6.517465 9.735139 8.986222 9.658749 8.758777 10.717790 7.053393 6.816597 8.252997 7.808839 6.073089 9.080201 8.667800 8.905300 7.901829 10.029554 4.965923 4.112133 4.711483 2.728848 4.764167 3.572400 5.664534 2.313780 3.898945 2.415778 10.061070 9.953919 10.320802 10.975008 1.236923 2.178452 0.000000 5.715012 4.258891 3.727235 3.727482 2.462943 4.593672 2.463048 4.594939 1.455240 2.670665 2.670284 6.562618 7.816498 6.453049 8.768308 8.166389 7.589085 5.681041 8.695600 9.731708 7.770804 6.575741 7.859211 6.455448 8.826622 8.213916 7.600702 5.660611 8.701917 7.800755 9.806564 9.981445 10.695016 10.530488 9.909639 9.938555 10.067234 10.933210 0.000000 6.393658 4.965923 4.711470 4.112157 3.572390 5.664531 2.728873 4.764230 2.313779 3.898926 2.415819 7.054865 8.253724 6.818720 9.080330 8.663903 7.811654 6.071750 8.908779 10.026360 7.901469 7.392916 8.694096 7.341755 9.735245 8.986734 8.545611 6.516132 9.658462 8.757705 10.718161 10.094001 10.885921 10.592935 9.921155 10.932965 11.076590 11.927908 1.236925 0.000000 6.395562 4.966009 4.112034 4.711782 2.728765 4.762669 3.572489 5.665644 2.313827 2.416260 3.898569 7.383546 8.664258 7.334469 9.690305 8.957218 8.531995 6.521822 9.659644 10.659731 8.720030 7.072692 8.312396 6.816719 9.157823 8.732766 7.823126 6.036199 8.929722 7.925004 10.124646 10.982164 11.635792 11.571673 10.940311 10.067425 10.108415 11.077068 1.236928 2.178455 0.000000 0.1968075 0.1300294 0.0809399 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= 659 660 660 660 661 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -1181.01109913649 -1181.26870512806 -0.257605991565 -1181.68628766128 -0.417582533222 -1181.71278989943 -0.026502238151 -1181.72738041237 -0.014590512945 -1181.73055892552 -0.003178513148 -1181.73069958340 -0.000140657880 -1181.73074559009 -0.000046006686 -1181.73076797697 -0.000022386886 -1181.73077411541 -0.000006138434 -1181.73077604164 -0.000001926229 -1181.73077675057 -0.000000708935 -1181.73077689770 -0.000000147126 -1181.73077695547 -0.000000057776 -1181.73077696195 -0.000000006480 -1181.73077696249 -0.000000000537 -1181.73077696266 -0.000000000166 -1181.73077696272 -0.000000000068 -1181.73077696270 0.000000000024 -1181.73077696 19 0.7739 1.176747672356e+03 -6.924782881361e+03 2.480078540213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1706984 IEndB= 1706984 NGot= 5502926848 MDV= 5501957065 LenX= 5501957065 LenY= 5501483033 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. 0.7739 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 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H H C H H H N O O N O O 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 1 1 1 14 17 17 14 17 17 0.03611 -0.02290 0.01180 0.01141 -0.00729 -0.00148 -0.00727 -0.00149 0.00923 0.00072 0.00077 -0.02158 0.01226 0.01245 -0.00611 -0.00133 -0.00620 -0.00136 0.00749 0.00070 0.00071 -0.02290 0.01143 0.01178 -0.00726 -0.00149 -0.00728 -0.00148 0.00922 0.00072 0.00077 -0.00330 0.00345 0.00119 0.00061 -0.00502 0.00249 0.00248 -0.00502 0.00248 0.00250 40.58990 -25.74270 13.26198 12.83227 -8.19233 -6.62575 -8.16810 -6.66811 10.37785 3.20404 3.43966 -24.26120 13.78108 13.99339 -6.86538 -5.93663 -6.97394 -6.07071 8.41830 3.13599 3.16050 -25.74329 12.84916 13.24561 -8.16236 -6.67140 -8.18105 -6.61820 10.36695 3.19789 3.44081 -3.70629 15.40769 5.29802 2.71276 -1.62121 -1.51116 -1.50143 -1.62267 -1.50199 -1.51464 14.48349 -9.18563 4.73220 4.57887 -2.92323 -2.36423 -2.91458 -2.37935 3.70308 1.14328 1.22736 -8.65700 4.91743 4.99319 -2.44974 -2.11834 -2.48848 -2.16618 3.00386 1.11900 1.12775 -9.18585 4.58490 4.72636 -2.91253 -2.38052 -2.91920 -2.36154 3.69919 1.14109 1.22777 -1.32250 5.49784 1.89046 0.96798 -0.57849 -0.53922 -0.53575 -0.57901 -0.53595 -0.54046 13.53933 -8.58684 4.42372 4.28038 -2.73267 -2.21011 -2.72458 -2.22424 3.46168 1.06875 1.14735 -8.09267 4.59687 4.66769 -2.29004 -1.98025 -2.32626 -2.02497 2.80804 1.04605 1.05423 -8.58704 4.28602 4.41826 -2.72267 -2.22534 -2.72890 -2.20760 3.45804 1.06670 1.14773 -1.23629 5.13945 1.76723 0.90488 -0.54078 -0.50407 -0.50082 -0.54127 -0.50101 -0.50523 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 0.608110 -0.054745 0.033827 0.028416 -0.025897 -0.001791 -0.024883 -0.001567 0.077593 -0.002193 -0.002233 -0.022933 0.014290 0.015844 -0.021745 -0.001417 -0.022613 -0.001393 0.060622 -0.001328 -0.001297 -0.054912 0.028799 0.034122 -0.025056 -0.001597 -0.025957 -0.001804 0.077896 -0.002194 -0.002233 -0.000257 -0.000883 -0.000713 -0.000937 0.016767 0.077899 0.076949 0.016718 0.076573 0.077646 -0.304246 0.039805 -0.047386 -0.021791 0.023319 0.001456 0.016726 -0.002350 -0.050163 0.003275 0.001362 -0.008434 0.031838 0.031852 -0.003143 0.003938 -0.002160 0.004022 -0.004018 -0.000916 -0.000920 0.039714 -0.021593 -0.047254 0.016713 -0.002330 0.023234 0.001479 -0.050074 0.003264 0.001344 -0.000837 -0.000851 -0.000913 -0.000641 -0.011963 -0.052534 -0.060538 -0.012010 -0.060660 -0.052728 -0.303864 0.014940 0.013560 -0.006625 0.002578 0.000335 0.008157 0.003917 -0.027430 -0.001083 0.000871 0.031367 -0.046128 -0.047696 0.024888 -0.002521 0.024773 -0.002629 -0.056605 0.002245 0.002217 0.015198 -0.007205 0.013132 0.008343 0.003928 0.002723 0.000325 -0.027822 -0.001070 0.000889 0.001094 0.001734 0.001627 0.001578 -0.004803 -0.025365 -0.016410 -0.004708 -0.015913 -0.024918 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 0.003406 0.020669 -0.031105 -0.050968 0.013190 0.003046 0.016960 0.000041 -0.044194 0.001000 -0.000319 -0.038442 0.073996 0.076530 -0.029868 -0.004086 -0.029395 -0.004129 0.084413 -0.000938 -0.000968 0.020742 -0.051179 -0.031280 0.017037 0.000042 0.013200 0.003041 -0.044279 0.000995 -0.000317 0.002240 0.000604 -0.000329 -0.000264 -0.008926 -0.054996 -0.041778 -0.008894 -0.041591 -0.054902 0.001067 -0.042470 0.078845 0.068424 -0.028096 -0.002335 -0.024871 -0.004187 0.077090 -0.000200 -0.000943 0.000167 0.013140 -0.013536 0.002071 0.001025 -0.001929 -0.001108 -0.001841 0.000614 -0.000580 0.042215 -0.068143 -0.078660 0.024805 0.004182 0.027939 0.002321 -0.076696 0.000197 0.000941 0.000038 0.000743 -0.000991 0.000425 -0.016994 -0.084386 -0.091057 0.017094 0.091396 0.084879 -0.000019 0.015295 -0.022764 -0.040933 0.010459 -0.003514 0.013922 -0.000959 -0.019416 0.001332 0.002423 -0.000031 0.019398 -0.019586 0.000388 -0.001383 -0.000432 0.001492 -0.001240 -0.000729 0.000708 -0.015275 0.040767 0.022790 -0.013891 0.000993 -0.010437 0.003510 0.019305 -0.001342 -0.002424 0.000038 0.000779 0.000515 -0.001054 0.005247 0.031015 0.025715 -0.005261 -0.025755 -0.031166 -0.0038 0.9984 0.0569 -0.001 -0.0569 0.9984 1.0 0.0037 0.0012 -0.3043 -0.3039 0.6081 -40.829 -40.776 81.604 -14.569 -14.55 29.119 -13.619 -13.601 27.22 1 C 13 0.8807 -0.2061 0.4265 -0.4736 -0.3657 0.8012 0.0092 0.9076 0.4197 -0.0801 0.0331 0.0471 -10.755 4.437 6.319 -3.838 1.583 2.255 -3.588 1.48 2.108 2 C 13 0.5673 0.728 -0.3849 -0.375 0.6445 0.6664 0.7332 -0.2337 0.6386 -0.0596 -0.0528 0.1124 -7.996 -7.089 15.085 -2.853 -2.529 5.383 -2.667 -2.365 5.032 3 C 13 -0.5566 0.1359 0.8196 0.4325 0.8897 0.1462 0.7093 -0.4359 0.554 -0.0599 -0.0533 0.1132 -8.036 -7.152 15.188 -2.867 -2.552 5.419 -2.681 -2.386 5.066 4 C 13 0.8254 -0.231 0.5152 -0.5609 -0.2313 0.7949 0.0645 0.9451 0.3205 -0.0471 0.0194 0.0278 -6.324 2.598 3.726 -2.256 0.927 1.329 -2.109 0.867 1.243 5 C 13 0.8889 -0.4377 0.135 0.1597 0.5725 0.8042 0.4293 0.6933 -0.5788 -0.0036 -0.0026 0.0063 -1.945 -1.404 3.349 -0.694 -0.501 1.195 -0.649 -0.468 1.117 6 H 1 0.8227 -0.3273 0.4647 -0.5658 -0.5491 0.6151 -0.0539 0.769 0.637 -0.0457 0.0186 0.0271 -6.13 2.497 3.632 -2.187 0.891 1.296 -2.045 0.833 1.212 7 C 13 0.8371 0.2657 0.4782 -0.2809 0.9589 -0.0411 -0.4694 -0.0999 0.8773 -0.0039 -0.0023 0.0063 -2.105 -1.238 3.344 -0.751 -0.442 1.193 -0.702 -0.413 1.115 8 H 1 -0.5162 -0.4258 0.7431 1.0E-4 0.8676 0.4972 0.8565 -0.2567 0.4478 -0.0699 -0.0613 0.1311 -9.373 -8.225 17.598 -3.345 -2.935 6.28 -3.127 -2.744 5.87 9 C 13 0.9094 -0.2354 0.343 -0.3876 -0.18 0.9041 0.1511 0.9551 0.255 -0.0025 -0.0013 0.0038 -1.348 -0.674 2.022 -0.481 -0.24 0.721 -0.45 -0.225 0.674 10 H 1 0.922 -0.1468 0.3583 0.3584 0.6737 -0.6463 -0.1465 0.7243 0.6738 -0.0025 -0.0011 0.0037 -1.36 -0.604 1.964 -0.485 -0.215 0.701 -0.454 -0.201 0.655 11 H 1 0.7698 0.6382 -0.0013 -0.6381 0.7698 0.0164 0.0114 -0.0118 0.9999 -0.0548 0.0234 0.0314 -7.354 3.145 4.209 -2.624 1.122 1.502 -2.453 1.049 1.404 12 C 13 0.5335 -0.597 0.5991 -0.5367 0.3086 0.7853 0.6537 0.7405 0.1558 -0.0538 -0.0475 0.1012 -7.214 -6.372 13.586 -2.574 -2.274 4.848 -2.406 -2.125 4.532 13 C 13 -0.5336 0.6017 0.5944 0.5298 -0.3099 0.7894 0.6592 0.7362 -0.1534 -0.0554 -0.0491 0.1045 -7.43 -6.588 14.018 -2.651 -2.351 5.002 -2.478 -2.197 4.676 14 C 13 0.8053 0.5922 -0.0276 -0.5829 0.7995 0.1451 0.108 -0.1007 0.989 -0.0438 0.0187 0.0251 -5.875 2.51 3.365 -2.096 0.896 1.201 -1.96 0.837 1.122 15 C 13 0.8687 0.4166 -0.268 0.1534 0.2881 0.9452 -0.471 0.8622 -0.1864 -0.0037 -0.0028 0.0065 -1.97 -1.481 3.451 -0.703 -0.528 1.232 -0.657 -0.494 1.151 16 H 1 0.8149 0.5789 0.0267 -0.5721 0.8109 -0.1229 -0.0928 0.0849 0.9921 -0.0436 0.0186 0.0249 -5.845 2.502 3.343 -2.086 0.893 1.193 -1.95 0.834 1.115 17 C 13 0.8568 0.3926 0.3344 -0.2111 -0.3246 0.922 -0.4705 0.8605 0.1952 -0.0037 -0.0029 0.0066 -1.983 -1.548 3.531 -0.708 -0.552 1.26 -0.662 -0.516 1.178 18 H 1 -0.5668 0.8238 -0.004 0.0081 0.0105 0.9999 0.8238 0.5667 -0.0127 -0.0621 -0.0566 0.1187 -8.331 -7.6 15.931 -2.973 -2.712 5.685 -2.779 -2.535 5.314 19 C 13 0.7809 0.6246 -0.0055 -0.5886 0.7387 0.3286 0.2093 -0.2534 0.9444 -0.0021 -5.0E-4 0.0026 -1.111 -0.263 1.375 -0.397 -0.094 0.49 -0.371 -0.088 0.459 20 H 1 0.7714 0.6363 -8.0E-4 -0.6018 0.7291 -0.326 -0.2068 0.2519 0.9454 -0.0021 -4.0E-4 0.0025 -1.118 -0.233 1.351 -0.399 -0.083 0.482 -0.373 -0.078 0.451 21 H 1 0.8818 -0.2067 -0.4239 0.4715 0.3679 0.8014 0.0097 0.9066 -0.4219 -0.0801 0.033 0.047 -10.745 4.431 6.313 -3.834 1.581 2.253 -3.584 1.478 2.106 22 C 13 0.5542 -0.1341 0.8215 0.4329 0.8894 -0.1469 0.711 -0.437 -0.551 -0.0598 -0.0532 0.1131 -8.029 -7.144 15.172 -2.865 -2.549 5.414 -2.678 -2.383 5.061 23 C 13 0.5663 0.7291 0.3843 0.3739 -0.6428 0.6686 0.7345 -0.2349 -0.6366 -0.0595 -0.0528 0.1123 -7.989 -7.081 15.07 -2.851 -2.527 5.377 -2.665 -2.362 5.027 24 C 13 0.8241 -0.3276 -0.4621 0.564 0.551 0.6151 -0.0531 0.7675 -0.6388 -0.0457 0.0186 0.0271 -6.138 2.502 3.636 -2.19 0.893 1.297 -2.047 0.835 1.213 25 C 13 0.837 0.2681 -0.477 -0.2849 0.9578 0.0385 0.4672 0.1036 0.878 -0.004 -0.0023 0.0063 -2.117 -1.229 3.345 -0.755 -0.438 1.194 -0.706 -0.41 1.116 26 H 1 0.8265 -0.2316 -0.513 0.5592 0.2337 0.7954 0.0643 0.9443 -0.3227 -0.047 0.0193 0.0277 -6.307 2.59 3.717 -2.25 0.924 1.326 -2.104 0.864 1.24 27 C 13 0.8899 -0.4357 -0.1351 -0.1578 -0.5719 0.805 0.4279 0.6951 0.5777 -0.0036 -0.0026 0.0063 -1.944 -1.399 3.344 -0.694 -0.499 1.193 -0.649 -0.467 1.115 28 H 1 0.5143 0.4273 0.7436 9.0E-4 0.8668 -0.4987 0.8576 -0.2572 -0.4454 -0.0698 -0.0612 0.131 -9.363 -8.216 17.58 -3.341 -2.932 6.273 -3.123 -2.741 5.864 29 C 13 0.9103 -0.2355 -0.3405 0.3857 0.1835 0.9042 0.1504 0.9544 -0.2578 -0.0025 -0.0013 0.0038 -1.347 -0.671 2.018 -0.481 -0.24 0.72 -0.449 -0.224 0.673 30 H 1 0.9228 -0.1467 -0.3563 0.3565 0.6763 0.6446 -0.1464 0.7219 -0.6764 -0.0025 -0.0011 0.0037 -1.359 -0.605 1.964 -0.485 -0.216 0.701 -0.453 -0.202 0.655 31 H 1 -0.6602 0.7511 -8.0E-4 -0.0646 -0.0558 0.9963 0.7483 0.6578 0.0854 -0.0028 0.0011 0.0017 -0.377 0.146 0.23 -0.134 0.052 0.082 -0.126 0.049 0.077 32 C 13 0.7134 -0.7008 0.005 0.6437 0.6524 -0.3999 0.277 0.2885 0.9165 -0.0015 -7.0E-4 0.0022 -0.785 -0.391 1.176 -0.28 -0.139 0.419 -0.262 -0.13 0.392 33 H 1 0.7597 0.6323 0.1519 -0.5512 0.75 -0.3656 -0.3451 0.194 0.9183 -0.0012 -9.0E-4 0.0021 -0.632 -0.492 1.125 -0.226 -0.176 0.401 -0.211 -0.164 0.375 34 H 1 0.6052 0.7693 0.2045 0.7795 -0.5207 -0.3482 0.1614 -0.3701 0.9149 -0.0011 -0.001 0.0021 -0.603 -0.507 1.11 -0.215 -0.181 0.396 -0.201 -0.169 0.37 35 H 1 -0.0183 0.8708 -0.4913 0.5289 0.4254 0.7344 0.8485 -0.2464 -0.4684 -0.0147 -0.014 0.0287 -0.568 -0.54 1.108 -0.203 -0.193 0.396 -0.19 -0.18 0.37 36 N 14 0.143 -0.6927 0.7069 0.5377 0.654 0.5321 0.8309 -0.304 -0.466 -0.0728 -0.0725 0.1453 5.27 5.247 -10.517 1.88 1.872 -3.753 1.758 1.75 -3.508 37 O 17 -0.0554 0.8699 -0.49 0.5554 0.4347 0.7089 0.8297 -0.2329 -0.5073 -0.0724 -0.072 0.1443 5.236 5.208 -10.444 1.868 1.858 -3.727 1.747 1.737 -3.484 38 O 17 -0.0179 0.8731 0.4873 -0.5307 -0.4213 0.7354 0.8474 -0.2454 0.4709 -0.0148 -0.014 0.0288 -0.569 -0.541 1.111 -0.203 -0.193 0.396 -0.19 -0.18 0.37 39 N 14 -0.0588 0.869 0.4913 -0.5568 -0.4371 0.7064 0.8286 -0.232 0.5096 -0.0724 -0.072 0.1444 5.239 5.211 -10.451 1.869 1.86 -3.729 1.748 1.738 -3.486 40 O 17 PT7344.300S 2024-05-22T17:12:24.000 -14.56396 -10.25064 -10.25064 -10.22923 -10.22282 -10.22279 -10.21054 -10.21054 -10.21031 -10.21030 -10.20699 -10.20699 -10.20648 -10.20647 -10.20563 -10.20309 -10.19421 -10.19417 -10.18638 -10.18628 -10.17376 -1.24190 -1.24189 -1.06815 -1.06815 -0.91361 -0.90198 -0.88329 -0.85404 -0.82293 -0.80121 -0.78467 -0.78300 -0.76435 -0.76160 -0.71832 -0.70468 -0.65712 -0.64673 -0.64137 -0.62479 -0.61121 -0.60654 -0.58461 -0.57725 -0.57550 -0.55088 -0.55086 -0.53979 -0.53625 -0.52527 -0.52489 -0.48712 -0.48692 -0.48165 -0.47500 -0.47216 -0.46760 -0.45629 -0.45599 -0.44754 -0.43675 -0.43012 -0.41833 -0.40885 -0.40267 -0.40084 -0.39281 -0.37858 -0.37765 -0.37462 -0.36121 -0.35340 -0.33593 -0.33590 -0.33498 -0.33487 -0.32993 -0.31322 -0.31296 -0.29584 -0.29364 -0.28885 -0.27345 -0.27191 -0.19838 -0.12148 -0.10293 -0.05156 -0.03926 -0.03204 -0.03113 -0.02300 -0.00418 0.00884 0.01023 0.01546 0.02446 0.02772 0.02854 0.03017 0.03090 0.03368 0.04546 0.04862 0.05048 0.05233 0.05807 0.06010 0.07211 0.07303 0.07563 0.07770 0.08448 0.08890 0.09288 0.09431 0.09840 0.10199 0.10674 0.10960 0.11032 0.11403 0.11598 0.11742 0.12360 0.12466 0.12851 0.13223 0.13462 0.13640 0.13753 0.13902 0.14639 0.14659 0.15346 0.15681 0.15821 0.16011 0.16221 0.16538 0.16763 0.16859 0.17256 0.17591 0.17722 0.17946 0.18086 0.18352 0.18590 0.19117 0.19391 0.19482 0.19718 0.19998 0.20125 0.20302 0.20458 0.20743 0.20769 0.20858 0.21330 0.21616 0.21745 0.21918 0.22506 0.22675 0.22818 0.23343 0.23443 0.24132 0.24279 0.24344 0.24573 0.24938 0.24981 0.25080 0.25211 0.25554 0.25617 0.25986 0.26503 0.26783 0.27179 0.27438 0.27462 0.27662 0.28124 0.28245 0.28827 0.29049 0.29096 0.29404 0.29568 0.30162 0.30411 0.30812 0.31132 0.31299 0.31639 0.32162 0.32259 0.32664 0.32881 0.33144 0.33597 0.33980 0.34090 0.34667 0.35124 0.35411 0.35906 0.36706 0.36936 0.37250 0.37467 0.37752 0.38331 0.39434 0.40053 0.40396 0.40568 0.42351 0.42421 0.42904 0.43299 0.43461 0.44076 0.44568 0.47087 0.49316 0.49513 0.49651 0.50154 0.50179 0.51050 0.51329 0.51550 0.51870 0.52792 0.53429 0.54818 0.54869 0.55145 0.56511 0.56552 0.56788 0.57154 0.58286 0.58618 0.58793 0.58913 0.59657 0.60317 0.60889 0.61476 0.62096 0.62635 0.63379 0.63588 0.64171 0.64307 0.64376 0.65067 0.65674 0.66091 0.66860 0.67066 0.67794 0.67911 0.68707 0.69447 0.69566 0.69678 0.70472 0.70756 0.70995 0.71193 0.72005 0.72253 0.73069 0.73290 0.73914 0.74672 0.74920 0.75090 0.75253 0.76127 0.77350 0.77959 0.78370 0.78568 0.79165 0.79994 0.81775 0.82095 0.82626 0.83765 0.84255 0.85198 0.85571 0.87039 0.87064 0.88019 0.88202 0.89168 0.89274 0.89882 0.90087 0.90175 0.90826 0.91295 0.91684 0.93294 0.93812 0.94409 0.94718 0.95490 0.95712 0.97358 0.98259 0.98486 0.99739 1.00993 1.01614 1.01730 1.02750 1.02932 1.03762 1.03886 1.04270 1.04545 1.04855 1.05175 1.05682 1.05859 1.06943 1.08305 1.09135 1.09303 1.09731 1.10495 1.10930 1.11664 1.11781 1.11997 1.12870 1.14814 1.16422 1.17341 1.18173 1.18779 1.19754 1.20868 1.21419 1.21699 1.21776 1.22089 1.25157 1.26437 1.27048 1.28226 1.29650 1.31668 1.33348 1.34704 1.35498 1.35904 1.36207 1.37981 1.40004 1.41384 1.45373 1.47328 1.47624 1.48490 1.49117 1.50089 1.50211 1.50696 1.51451 1.51841 1.52189 1.52808 1.53248 1.53595 1.54665 1.55224 1.55722 1.55917 1.56588 1.56972 1.57723 1.58244 1.58578 1.59277 1.59892 1.60871 1.61904 1.62207 1.65041 1.65200 1.67670 1.68380 1.68636 1.69461 1.69973 1.70300 1.71387 1.72875 1.73905 1.75680 1.76261 1.77337 1.77886 1.78461 1.78953 1.79106 1.80885 1.81761 1.82134 1.82787 1.83590 1.84384 1.86263 1.86900 1.89066 1.89360 1.89791 1.90062 1.90158 1.91125 1.91490 1.91944 1.92223 1.93854 1.95167 1.95360 1.96478 1.96573 1.97390 1.97586 1.98538 1.98842 1.99366 1.99474 2.00884 2.01857 2.02244 2.03852 2.04878 2.06663 2.06921 2.07549 2.09165 2.10107 2.10495 2.12506 2.15928 2.16879 2.18629 2.20485 2.21012 2.23111 2.23774 2.25725 2.25851 2.26678 2.27222 2.30814 2.31570 2.31682 2.33211 2.34731 2.35369 2.37803 2.40681 2.40888 2.40966 2.42322 2.42829 2.44275 2.44428 2.45089 2.46382 2.47815 2.47881 2.50177 2.54675 2.56695 2.58294 2.60999 2.61324 2.61753 2.61908 2.64170 2.65979 2.66129 2.67233 2.67781 2.68284 2.69332 2.70993 2.73134 2.73935 2.74199 2.74391 2.74558 2.75114 2.75232 2.76697 2.76870 2.77064 2.77119 2.77594 2.78465 2.79323 2.79970 2.80812 2.81105 2.81289 2.82303 2.82748 2.83275 2.83995 2.84263 2.85374 2.86170 2.87178 2.88084 2.88413 2.88493 2.88572 2.89768 2.91322 2.92308 2.93391 2.93443 2.93752 2.94452 2.95093 2.96154 2.96987 3.00107 3.01584 3.05669 3.06896 3.07975 3.10133 3.10441 3.11725 3.17952 3.18583 3.19569 3.22651 3.23003 3.23219 3.24868 3.25799 3.29363 3.30656 3.34058 3.34067 3.36542 3.37073 3.37701 3.39973 3.44178 3.44992 3.50000 3.50051 3.50876 3.51296 3.52133 3.52999 3.56458 3.56892 3.57498 3.63883 3.65898 3.67340 3.67911 3.69048 3.75303 3.75349 3.79264 3.81050 3.81111 3.81499 3.82066 3.83115 3.93419 3.98898 3.99155 4.00202 4.14482 4.14650 4.15745 4.15890 4.16085 4.16668 4.30511 4.47676 4.49730 4.52004 4.52238 4.72826 4.73944 4.80222 4.81767 4.83237 4.97583 4.97766 5.00085 5.00238 5.09437 5.09898 5.15655 5.15658 5.72445 5.72913 6.22947 6.23062 23.51812 23.65101 23.66897 23.87632 23.90625 23.91029 23.91518 23.92741 23.93032 23.94168 23.97154 23.98453 23.98495 24.02363 24.09188 24.09533 24.09588 24.15479 24.15638 24.16496 35.38296 35.38460 49.88204 49.88254 49.98038 49.98207 -19.17015 -19.17014 -19.17012 -19.17011 -14.56384 -14.56383 -10.24899 -10.24898 -10.22420 -10.22418 -10.22165 -10.21120 -10.21120 -10.21095 -10.21094 -10.20667 -10.20547 -10.20547 -10.20494 -10.20494 -10.20158 -10.19279 -10.19277 -10.18698 -10.18688 -10.17384 -1.24073 -1.24072 -1.06649 -1.06648 -0.91048 -0.90024 -0.88058 -0.84949 -0.82050 -0.79830 -0.78284 -0.78139 -0.76299 -0.75684 -0.71818 -0.70454 -0.65164 -0.64578 -0.64019 -0.62311 -0.60949 -0.60489 -0.58312 -0.57630 -0.57381 -0.54715 -0.54713 -0.53851 -0.53484 -0.52404 -0.52327 -0.48617 -0.48413 -0.48076 -0.47418 -0.47123 -0.46646 -0.45580 -0.45540 -0.44596 -0.43618 -0.42783 -0.41621 -0.40589 -0.39898 -0.39729 -0.39139 -0.37708 -0.37671 -0.37106 -0.35987 -0.35253 -0.33384 -0.33366 -0.32957 -0.32953 -0.31614 -0.31231 -0.31173 -0.29107 -0.28886 -0.28435 -0.27019 -0.26583 -0.14259 -0.11511 -0.08692 -0.04976 -0.03564 -0.02792 -0.02638 -0.01802 -0.00384 0.00897 0.01041 0.01946 0.02463 0.02839 0.02975 0.03060 0.03393 0.03651 0.04576 0.04890 0.05209 0.05288 0.05831 0.06041 0.07241 0.07349 0.07575 0.07792 0.08458 0.08916 0.09314 0.09470 0.09917 0.10272 0.10733 0.10985 0.11158 0.11553 0.11712 0.11792 0.12409 0.12493 0.12902 0.13248 0.13550 0.13709 0.13822 0.13999 0.14682 0.14743 0.15386 0.15703 0.15951 0.16058 0.16300 0.16694 0.16832 0.16992 0.17411 0.17699 0.17769 0.18021 0.18176 0.18425 0.18714 0.19181 0.19445 0.19611 0.19767 0.20046 0.20219 0.20335 0.20520 0.20782 0.20792 0.20894 0.21386 0.21643 0.21946 0.22029 0.22557 0.22764 0.22870 0.23387 0.23510 0.24236 0.24326 0.24397 0.24833 0.25035 0.25095 0.25198 0.25280 0.25617 0.25707 0.26036 0.26565 0.27082 0.27265 0.27486 0.27563 0.27793 0.28223 0.28356 0.28880 0.29144 0.29196 0.29497 0.29719 0.30233 0.30457 0.30899 0.31212 0.31322 0.31700 0.32227 0.32322 0.32689 0.32907 0.33232 0.33684 0.34032 0.34171 0.34998 0.35174 0.35450 0.35940 0.36777 0.36987 0.37361 0.37530 0.37801 0.38443 0.39516 0.40167 0.40490 0.40683 0.42421 0.42491 0.42974 0.43328 0.43500 0.44164 0.44627 0.47108 0.49326 0.49670 0.49694 0.50264 0.50284 0.51180 0.51423 0.51700 0.51982 0.52875 0.53525 0.54967 0.55058 0.55213 0.56636 0.56690 0.56914 0.57369 0.58411 0.58629 0.58895 0.58969 0.59689 0.60339 0.60978 0.61685 0.62274 0.62714 0.63407 0.63723 0.64230 0.64436 0.64556 0.65242 0.65845 0.66299 0.67067 0.67140 0.67837 0.68126 0.68819 0.69493 0.69623 0.69785 0.70538 0.71037 0.71187 0.71291 0.72222 0.72438 0.73190 0.73447 0.73923 0.74777 0.75111 0.75250 0.75352 0.76204 0.77441 0.78093 0.78496 0.78841 0.79306 0.80188 0.81873 0.82259 0.82784 0.83847 0.84547 0.85283 0.85692 0.87182 0.87203 0.88114 0.88326 0.89256 0.89458 0.89963 0.90194 0.90479 0.90894 0.91566 0.91738 0.93374 0.93903 0.94596 0.94819 0.95590 0.95864 0.97462 0.98580 0.98731 0.99920 1.01164 1.01734 1.01848 1.02814 1.03050 1.03881 1.04100 1.04481 1.04754 1.05004 1.05285 1.05789 1.06045 1.07162 1.08462 1.09326 1.09488 1.09796 1.10656 1.11142 1.11798 1.11938 1.12149 1.12996 1.14900 1.16483 1.17405 1.18250 1.18813 1.19817 1.21132 1.21771 1.21847 1.21980 1.22275 1.25232 1.26639 1.27288 1.28462 1.29846 1.31780 1.33456 1.34897 1.35698 1.36072 1.36374 1.38138 1.40237 1.41630 1.45513 1.47545 1.47710 1.48549 1.49185 1.50362 1.50560 1.50808 1.51536 1.51909 1.52279 1.52899 1.53375 1.53729 1.54990 1.55373 1.55953 1.56217 1.56886 1.57256 1.57887 1.58417 1.58697 1.59382 1.59985 1.60939 1.61985 1.62408 1.65055 1.65234 1.67902 1.68443 1.68794 1.69532 1.70090 1.70495 1.71645 1.72893 1.73890 1.75818 1.76398 1.77418 1.78036 1.78620 1.79193 1.79233 1.80931 1.81868 1.82190 1.82877 1.83656 1.84531 1.86398 1.87025 1.89424 1.89534 1.90029 1.90181 1.90343 1.91228 1.91765 1.92173 1.92358 1.94040 1.95267 1.95615 1.96551 1.96667 1.97806 1.98094 1.98730 1.99073 1.99525 1.99600 2.01100 2.02044 2.02344 2.04110 2.05029 2.06751 2.07056 2.07665 2.09269 2.10340 2.10634 2.12597 2.16177 2.16971 2.18654 2.20667 2.21070 2.23372 2.24010 2.25830 2.25967 2.26787 2.27420 2.31057 2.31747 2.31900 2.33548 2.34976 2.35927 2.38121 2.40790 2.40916 2.41024 2.42469 2.42945 2.44310 2.44556 2.45246 2.46475 2.47887 2.47947 2.50275 2.54734 2.56765 2.58379 2.61050 2.61380 2.61806 2.62003 2.64241 2.66075 2.66237 2.67462 2.67978 2.68478 2.69422 2.71124 2.73286 2.73973 2.74253 2.74415 2.74629 2.75151 2.75264 2.76741 2.77026 2.77229 2.77309 2.77724 2.78636 2.79404 2.80111 2.80942 2.81220 2.81456 2.82286 2.82838 2.83291 2.84258 2.84672 2.85520 2.86314 2.87707 2.88268 2.88638 2.88712 2.88787 2.89918 2.91709 2.92500 2.93479 2.93652 2.94090 2.94803 2.95197 2.96503 2.97378 3.00188 3.01673 3.06984 3.07063 3.08486 3.10373 3.10727 3.12253 3.18022 3.18670 3.19634 3.22795 3.23142 3.23346 3.25018 3.25913 3.29447 3.30745 3.34307 3.34316 3.36594 3.37127 3.37772 3.40070 3.44272 3.45068 3.50069 3.50119 3.50968 3.51352 3.52209 3.53071 3.56494 3.56945 3.57545 3.63954 3.66158 3.67396 3.67982 3.69265 3.75342 3.75385 3.79321 3.81191 3.81252 3.81590 3.82080 3.83213 3.93564 3.98967 3.99233 4.00278 4.14601 4.14745 4.15829 4.15977 4.16232 4.16795 4.30708 4.48266 4.50205 4.52047 4.52335 4.72977 4.74117 4.80339 4.81875 4.83373 4.97966 4.98148 5.00464 5.00618 5.09509 5.09969 5.15727 5.15730 5.72557 5.73025 6.23007 6.23122 23.51905 23.65175 23.66963 23.88406 23.90627 23.91071 23.91574 23.92789 23.93084 23.94154 23.97109 23.98506 23.98588 24.02440 24.09232 24.09580 24.09632 24.15519 24.15676 24.16534 35.38310 35.38475 49.88295 49.88344 49.98129 49.98297 0.0272 0.0728 10.0435 10.0438 -148.2775 -239.4510 -148.9538 -1.7437 0.2014 0.4508 30.6166 -60.5569 29.9403 -1.7437 0.2014 0.4508 -0.4900 1.5588 180.0950 0.2507 0.6659 -11.2201 1.0687 1.6875 303.9570 -13.4255 -467.0938 -13084.3550 -6187.2996 -13.5960 -3.0067 -115.1713 -6.3937 6.3108 12.9638 -1583.0671 -1164.9699 -3515.0883 2.7946 3.6764 7.8181 GINC-KIMIK2202 EGARCIAP 2024-05-22T00:00:00.000 0 Single point 0 2 Version=EM64L-G09RevD.01 HF=-1181.730777 S2=0.7739 S2-1=0. S2A=0.750516 RMSD=9.437e-09 Dipole=0.010714,0.0286295,3.951425 Quadrupole=22.762718,-45.0225857,22.2598676,-1.2964195,0.1497647,0.3351947 PG=C01 [X(C20H15N2O4)] 0 -0.000602 -0.001666 0.46303 0 -0.002132 -1.265611 -0.260013 0 0.652498 -1.401923 -1.512054 0 -0.650943 -2.41048 0.271777 0 0.661398 -2.606323 -2.195037 0 1.184257 -0.55527 -1.931292 0 -0.657162 -3.617141 -0.407216 0 -1.177637 -2.332872 1.215921 0 0.002279 -3.70738 -1.637766 0 1.177942 -2.708871 -3.140928 0 -1.171123 -4.481669 -0.006559 0 -0.001614 0.000968 1.92588 0 -0.71213 0.98091 2.658428 0 0.704439 -0.976901 2.663439 0 -0.716308 0.975158 4.047076 0 -1.287472 1.731118 2.12525 0 0.70303 -0.967233 4.053256 0 1.276254 -1.73323 2.135169 0 -0.005339 0.006295 4.774282 0 -1.288212 1.730112 4.580965 0 1.2669 -1.725088 4.591281 0 0.002126 1.260328 -0.263496 0 0.649122 2.406869 0.266898 0 -0.64987 1.393219 -1.517267 0 0.65603 3.611912 -0.414955 0 1.173778 2.331916 1.212392 0 -0.658005 2.595966 -2.203184 0 -1.180279 0.545269 -1.93559 0 -0.00079 3.698777 -1.647139 0 -1.172568 2.695918 -3.150431 0 1.168537 4.477738 -0.015239 0 0.014656 0.031434 6.281882 0 0.759285 0.750559 6.648485 0 -0.95537 0.336403 6.688985 0 0.271779 -0.947962 6.697232 0 -0.001107 4.964127 -2.365909 0 -0.570464 5.01505 -3.462823 0 0.568215 5.932481 -1.848084 0 0.003306 -4.974419 -2.353542 0 -0.567648 -5.941214 -1.834598 0 0.574853 -5.028262 -3.449181