Gaussian 09 23-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 46 46 (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=512 334.26229999999987 0 1 AuxInfo=1/0/N:41,28,5,35,4,36,6,34,3,37,13,15,12,16,23,14,11,7,33,2,32,21,25,1,24,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1/rA:46nCC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHCHHHHH/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;s35;/rC:.0692,-.2655,.1916;-.9164,-1.1485,.9761;-1.5934,-.856,2.1534;-2.4482,-1.8217,2.6987;-2.6193,-3.0585,2.0654;-1.9422,-3.3508,.8784;-1.0888,-2.388,.3371;-2.0778,-4.3105,.3872;-2.9853,-1.6065,3.618;-1.4772,.1084,2.6409;-.5982,1.0595,-.2068;-1.2044,1.2093,-1.4613;-1.8661,2.3874,-1.8039;-1.9525,3.4626,-.9106;-1.3511,3.3106,.3439;-.6934,2.1313,.6944;-.2458,2.072,1.6809;-1.3949,4.1255,1.0628;-2.3186,2.4727,-2.7892;-1.1551,.4014,-2.1829;1.3231,.0012,1.1223;.9628,.2693,2.1187;2.14,-1.2051,1.2824;2.7922,-2.1542,1.4236;2.2208,1.1569,.6405;2.7011,1.2598,-.4651;2.3941,2.0406,1.6311;3.1799,3.2078,1.2954;4.1791,2.9096,.9707;3.228,3.7957,2.2109;2.6855,3.7684,.4984;.4147,-1.1807,-.9914;-.2674,-2.4079,-.8769;-.107,-3.4071,-1.8376;.7413,-3.1677,-2.9209;1.4147,-1.9467,-3.0387;1.2554,-.9439,-2.0745;1.782,-.0023,-2.163;2.0703,-1.7723,-3.8872;-.6334,-4.3531,-1.745;-2.69,4.7277,-1.2795;-2.5982,4.9469,-2.3487;-3.7615,4.6367,-1.0575;-2.313,5.5901,-.7199;-3.2867,-3.7974,2.5001;.8779,-3.9348,-3.6782; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-145023.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 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 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 46 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= 708 RedAO= T EigKep= 1.18D-06 NBF= 708 NBsUse= 698 1.00D-06 EigRej= 7.89D-07 NBFU= 698 Grimme-D3 -0.0547329491 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 0 334.26229999999987 AuxInfo=1/0/N:41,28,5,35,4,36,6,34,3,37,13,15,12,16,23,14,11,7,33,2,32,21,25,1,24,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1/rA:46nCC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHCHHHHH/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;s35;/rC:.0692,-.2655,.1916;-.9164,-1.1485,.9761;-1.5934,-.856,2.1534;-2.4482,-1.8217,2.6987;-2.6193,-3.0585,2.0654;-1.9422,-3.3508,.8784;-1.0887,-2.388,.337;-2.0778,-4.3105,.3872;-2.9853,-1.6065,3.618;-1.4772,.1083,2.6409;-.5982,1.0595,-.2068;-1.2044,1.2093,-1.4613;-1.8661,2.3874,-1.8039;-1.9525,3.4626,-.9106;-1.3511,3.3106,.3439;-.6934,2.1313,.6944;-.2458,2.072,1.6809;-1.3949,4.1255,1.0627;-2.3186,2.4727,-2.7892;-1.1551,.4014,-2.1829;1.3231,.0012,1.1223;.9628,.2693,2.1187;2.14,-1.2051,1.2824;2.7922,-2.1542,1.4236;2.2208,1.1569,.6405;2.7011,1.2598,-.4651;2.3941,2.0406,1.631;3.1799,3.2078,1.2954;4.1791,2.9096,.9707;3.228,3.7957,2.2109;2.6855,3.7684,.4984;.4147,-1.1807,-.9914;-.2674,-2.4079,-.8768;-.107,-3.4071,-1.8376;.7413,-3.1677,-2.9209;1.4147,-1.9467,-3.0386;1.2554,-.9439,-2.0744;1.782,-.0023,-2.163;2.0703,-1.7723,-3.8872;-.6334,-4.3531,-1.745;-2.69,4.7277,-1.2795;-2.5982,4.9469,-2.3487;-3.7615,4.6367,-1.0575;-2.313,5.5901,-.7199;-3.2867,-3.7974,2.5001;.8779,-3.9348,-3.6782; 0.000000 1.538330 0.000000 2.638423 1.389216 0.000000 3.878673 2.401417 1.400229 0.000000 4.305774 2.781084 2.431292 1.399935 0.000000 3.746529 2.431432 2.823344 2.430489 1.397436 0.000000 2.422177 1.405131 2.429165 2.783158 2.404043 1.395887 0.000000 4.583594 3.419561 3.909905 3.416687 2.162656 1.086561 2.162529 0.000000 4.782037 3.386681 2.155386 1.086251 2.156979 3.411099 3.869381 4.309605 0.000000 2.920615 2.160047 1.086775 2.161305 3.415290 3.910001 3.419118 4.996547 2.483879 0.000000 1.536137 2.525002 3.198379 4.490538 5.119066 4.736478 3.524378 5.601592 5.237753 3.128335 0.000000 2.555255 3.403414 4.181222 5.295183 5.714302 5.178118 4.023405 5.886200 6.074461 4.256113 1.401335 0.000000 3.842568 4.597076 5.123857 6.190966 6.722808 6.334613 5.290760 7.050326 6.826437 5.010124 2.433439 1.393958 0.000000 4.381894 5.088779 5.307263 6.418403 7.198970 7.044335 6.044165 7.881637 6.875318 4.908151 2.846848 2.437276 1.400515 0.000000 3.850849 4.524668 4.549016 5.752314 6.718404 6.708889 5.704633 7.655743 6.129287 3.942939 2.436742 2.774096 2.393781 1.399434 0.000000 2.564931 3.299408 3.444149 4.766768 5.702792 5.625493 4.550564 6.595942 5.269786 2.914675 1.403554 2.399625 2.771662 2.435934 1.395096 0.000000 2.789493 3.364298 3.257687 4.587766 5.665989 5.738373 4.733760 6.765058 4.978820 2.508795 2.170933 3.396597 3.855986 3.400379 2.131570 1.084949 0.000000 4.709923 5.296404 5.103338 6.257372 7.356197 7.498549 6.560937 8.490456 6.474116 4.316815 3.412771 3.861514 3.385315 2.155079 1.087548 2.145866 2.432984 0.000000 4.699461 5.408994 6.002958 6.969588 7.365551 6.892454 5.908648 7.493908 7.624715 5.982006 3.409699 2.144995 1.087665 2.154833 3.384445 3.859223 4.943637 4.292175 0.000000 2.753554 3.526832 4.536119 5.517570 5.671214 4.906143 3.759685 5.445975 6.405551 4.843387 2.155935 1.084308 2.143174 3.409578 3.858237 3.388829 4.306586 4.945713 2.451821 0.000000 1.584144 2.521595 3.209936 4.475546 5.078734 4.685900 3.484523 5.540448 5.232135 3.187367 2.564727 3.810876 4.942399 5.181080 4.325457 2.964226 2.657403 4.939741 5.888158 4.150404 0.000000 2.190441 2.616673 2.793115 4.042719 4.889610 4.804417 3.800566 5.763423 4.621028 2.500458 2.910151 4.289144 5.279727 5.279481 4.213543 2.870309 2.214101 4.641591 6.301621 4.796502 1.092911 0.000000 2.522062 3.072162 3.849443 4.841180 5.167063 4.629407 3.566171 5.313537 5.646588 4.080992 3.852764 4.954030 6.203228 6.583729 5.784502 4.416492 4.073125 6.399946 7.069920 5.044499 1.465655 2.063702 0.000000 3.535487 3.868481 4.631563 5.403545 5.523958 4.913640 4.036959 5.425854 6.204426 4.982874 4.947809 5.967301 7.262399 7.714238 6.942433 5.571965 5.211232 7.556276 8.079384 5.926137 2.625820 3.115013 1.160230 0.000000 2.617971 3.907549 4.570323 5.908200 6.574604 6.140512 4.859103 6.959376 6.603349 4.333105 2.945167 4.018972 4.918481 5.013842 4.181497 3.073243 2.829094 4.697259 5.839562 4.465266 1.540600 2.134289 2.448997 3.450079 0.000000 3.112068 4.578589 5.456722 6.783848 7.304659 6.680084 5.321010 7.388655 7.564556 5.332126 3.315514 4.030921 4.891139 5.167911 4.613125 3.691467 3.734886 5.227249 5.663097 4.307923 2.450082 3.267844 3.073229 3.902692 1.209846 0.000000 3.577048 4.643146 4.956111 6.285310 7.164043 6.959703 5.780774 7.866437 6.796106 4.443022 3.646135 4.816956 5.483437 5.232125 4.158896 3.227747 2.640532 4.361928 6.475756 5.461669 2.359049 2.328947 3.274296 4.218810 1.338754 2.257823 0.000000 4.791510 5.988231 6.327281 7.677264 8.572612 8.332176 7.103012 9.219113 8.159728 5.753736 4.598478 5.551170 5.978306 5.592210 4.630970 4.064802 3.629558 4.671725 6.888988 6.226252 3.709450 3.772025 4.533846 5.377583 2.356959 2.668945 1.446537 0.000000 5.251651 6.514039 6.992881 8.324232 9.112366 8.756270 7.497785 9.571760 8.873130 6.529241 5.256677 6.147215 6.671990 6.437572 5.580100 4.942074 4.559154 5.705884 7.519893 6.685055 4.079071 4.316715 4.602883 5.269839 2.648854 2.639646 2.092279 1.092214 0.000000 5.527061 6.568521 6.699756 8.000749 9.010615 8.920677 7.770665 9.858297 8.352736 5.993346 5.288840 6.310345 6.637087 6.057417 4.968840 4.521890 3.913930 4.774770 7.583958 7.073709 4.383106 4.192250 5.201325 6.017568 3.231700 3.724098 2.027749 1.089017 1.796629 0.000000 4.817772 6.113683 6.513981 7.902174 8.786440 8.499536 7.222972 9.379117 8.412980 5.942545 4.314849 5.051756 5.284297 4.856910 4.065386 3.759703 3.587206 4.134678 6.126012 5.768462 4.054231 4.223320 5.064378 5.995371 2.656331 2.687250 2.086370 1.092654 1.786511 1.796590 0.000000 1.535127 2.375680 3.745335 4.714173 4.698419 3.709510 2.341487 4.231796 5.743472 4.293557 2.580693 2.924771 4.311996 5.212522 5.007285 3.878029 4.261228 5.970770 4.904090 2.527230 2.586517 3.475026 2.854438 3.526002 3.374834 3.385445 4.601378 5.668805 5.895083 6.552410 5.645302 0.000000 2.417632 2.332547 3.653665 4.228940 3.822542 2.602922 1.465818 2.914634 5.313465 4.491098 3.547006 3.782054 5.139119 6.107696 5.946957 4.822310 5.158759 6.907901 5.628954 3.222784 3.511420 4.201671 3.450288 3.836299 4.604433 4.736437 5.758695 6.938211 7.173626 7.761197 6.982614 1.408656 0.000000 3.744105 3.697707 4.964412 5.345289 4.654757 3.278423 2.594496 3.106425 6.425719 5.855985 4.780237 4.759887 6.055676 7.173373 7.171718 6.117844 6.513054 8.173745 6.353568 3.965135 4.735254 5.505671 4.430835 4.539875 5.691139 5.616880 6.925647 8.023481 8.133761 8.910218 8.046208 2.438192 1.395361 0.000000 4.308426 4.691676 6.045124 6.600326 6.014099 4.655114 3.817254 4.494112 7.686491 6.825554 5.199022 5.007441 6.237436 7.433644 7.550199 6.573289 7.043165 8.580433 6.418284 4.108522 5.169913 6.104057 4.845218 4.909960 5.794333 5.429070 7.111873 8.023164 7.993541 9.000404 7.973713 2.788860 2.402686 1.396620 0.000000 3.882235 4.710563 6.098829 6.917687 6.600068 5.346407 4.225801 5.433357 7.986646 6.696558 4.594415 4.394138 5.574330 6.717727 6.835995 5.916931 6.417331 7.847770 5.790614 3.584738 4.595250 5.631432 4.443848 4.674590 4.880386 4.308128 6.218061 6.961979 6.877545 7.988775 6.840141 2.403754 2.777675 2.427094 1.399319 0.000000 2.646222 3.750238 5.098808 6.104873 6.051693 4.973651 3.659996 5.338843 7.129235 5.550575 3.307218 3.326114 4.573259 5.573407 5.544660 4.573985 5.045040 6.524210 4.995772 2.762669 3.334225 4.374912 3.481292 4.007822 3.565987 3.088157 4.892340 5.683011 5.715841 6.687224 5.556098 1.391343 2.428224 2.824757 2.434316 1.400238 0.000000 2.923555 4.295219 5.545534 6.696283 6.825764 5.859400 4.492542 6.321533 7.662888 5.806187 3.258746 3.298322 4.375844 5.245994 5.203437 4.341004 4.815614 6.126705 4.830389 2.964795 3.317167 4.367764 3.666863 4.302865 3.065222 2.306610 4.352320 4.921287 4.903570 5.970402 4.702830 2.151950 3.411915 3.907287 3.417227 2.163939 1.082540 0.000000 4.786664 5.741206 7.124003 7.987063 7.686401 6.426790 5.310670 6.474547 9.050674 7.664090 5.355920 5.049674 6.094193 7.242115 7.446112 6.623271 7.151762 8.443605 6.203919 4.246602 5.366469 6.439378 5.201144 5.373193 5.394724 4.615484 6.715258 7.272720 7.068703 8.338426 7.093021 3.387752 3.864076 3.407952 2.155704 1.086418 2.153251 2.487824 0.000000 4.577378 4.213498 5.324344 5.426536 4.487665 3.098388 2.898923 2.575737 6.468116 6.312869 5.626972 5.598788 6.852524 7.970002 7.975609 6.928266 7.291719 8.963784 7.107824 4.803052 5.568562 6.232337 5.173624 5.158420 6.648013 6.652945 7.838539 8.997339 9.125886 9.846884 9.055664 3.424919 2.161301 1.086542 2.162813 3.414500 3.911295 4.993826 4.308074 0.000000 5.891470 6.539394 6.645682 7.666749 8.474548 8.395104 7.470624 9.210927 8.012171 6.178923 4.356854 3.823489 2.535874 1.510108 2.536937 3.824144 4.668073 2.743354 2.739025 4.678493 6.649302 6.690899 8.067857 9.204447 6.368087 6.461686 6.445116 6.587496 7.453410 6.933523 5.742497 6.680642 7.546415 8.553199 8.763856 8.030624 6.954506 6.568975 8.468223 9.322370 0.000000 6.382631 7.144067 7.412995 8.444680 9.141725 8.927300 7.955673 9.667233 8.871217 7.040229 4.868296 4.086579 2.717355 2.165268 3.388619 4.562541 5.480599 3.709535 2.528677 4.771952 7.203115 7.383695 8.572249 9.680557 6.820745 6.725025 7.014869 7.049134 7.816748 7.487319 6.116543 6.961868 7.854503 8.732482 8.793586 8.006389 7.044704 6.611759 8.325315 9.524444 1.095266 0.000000 6.345552 6.760110 6.721616 7.585790 8.382868 8.417669 7.644235 9.218109 7.838367 6.277112 4.850418 4.295190 3.034607 2.161572 3.087424 4.331208 5.141664 3.218289 3.124686 5.098716 7.217500 7.175059 8.627242 9.758237 7.125985 7.315714 7.201332 7.467277 8.375552 7.761605 6.688631 7.161469 7.865633 8.869349 9.200870 8.605779 7.572753 7.312465 9.115529 9.543237 1.098071 1.765396 0.000000 6.386991 7.087739 7.094059 8.163305 9.091168 9.090179 8.140370 9.965035 8.429723 6.484074 4.871375 4.579292 3.410543 2.166224 2.693109 4.072681 4.734348 2.483085 3.741713 5.513885 6.917400 6.862902 8.367379 9.520075 6.485284 6.630037 6.346830 6.317269 7.224298 6.520101 5.457755 7.304616 8.256965 9.330810 9.532678 8.722145 7.567128 7.079941 9.135113 10.135987 1.094989 1.774254 1.766684 0.000000 5.391210 3.867485 3.411673 2.155443 1.086447 2.153305 3.390583 2.487721 2.478042 4.306855 6.176071 6.715280 7.667697 8.131403 7.675888 6.718215 6.660969 8.271451 8.259976 6.641050 6.130085 5.894224 6.136066 6.388443 7.637719 8.379844 8.192027 9.609427 10.151947 10.008988 9.844500 5.721671 4.738204 5.392407 6.782955 7.497043 7.049747 7.863750 8.578811 5.036788 9.344441 10.022352 9.165984 9.972022 0.000000 5.393874 5.713647 7.042328 7.496189 6.781450 5.390498 4.731052 5.040346 8.577879 7.862902 6.258819 5.976015 7.142357 8.390049 8.581489 7.641106 8.128077 9.623478 7.215536 5.017211 6.223799 7.161428 5.801073 5.732666 6.810295 6.374385 8.135935 9.002979 8.908246 9.998255 8.947089 3.875388 3.389803 2.153254 1.086583 2.156335 3.414681 4.310271 2.478302 2.489248 9.670709 9.629977 10.092707 10.471730 7.452116 0.000000 0.2420134 0.1750160 0.1568693 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= 729 729 729 730 730 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1130.93471648058 -1131.14813563858 -0.213419158001 -1131.41266568496 -0.264530046374 -1130.61407555051 0.798590134449 -1131.46797264509 -0.853897094587 -1131.54996728685 -0.081994641756 -1131.55009744824 -0.000130161391 -1131.55018210932 -0.000084661075 -1131.55018574011 -0.000003630794 -1131.55018606260 -0.000000322489 -1131.55018609747 -0.000000034868 -1131.55018609903 -0.000000001565 -1131.55018609937 -0.000000000343 -1131.55018609943 -0.000000000056 -1131.55018609925 0.000000000181 -1131.55018609952 -0.000000000270 -1131.55018610 16 1.126398375645e+03 -7.421058640497e+03 2.768489916341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1909047 IEndB= 1909047 NGot= 5502926848 MDV= 5501821930 LenX= 5501821930 LenY= 5501280970 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. PT6297.100S 2024-05-23T11:01:03.000 -10.23699 -10.23622 -10.23421 -10.20047 -10.19551 -10.19334 -10.19219 -10.19203 -10.19151 -10.18897 -10.18672 -10.18635 -10.18625 -10.18574 -10.18408 -10.18351 -10.18246 -10.18191 -10.18164 -10.18061 -10.18027 -10.17141 -1.13768 -1.05060 -0.93218 -0.91101 -0.87218 -0.85816 -0.84480 -0.80294 -0.78904 -0.77073 -0.75953 -0.75338 -0.74074 -0.72740 -0.71091 -0.67302 -0.64449 -0.62371 -0.60901 -0.60209 -0.59676 -0.58817 -0.58035 -0.55481 -0.53561 -0.52970 -0.51543 -0.50529 -0.50231 -0.49175 -0.48135 -0.47565 -0.46553 -0.46350 -0.45069 -0.44744 -0.44486 -0.43779 -0.43136 -0.42924 -0.42582 -0.42116 -0.41429 -0.40956 -0.39371 -0.39173 -0.38649 -0.38481 -0.37628 -0.37296 -0.36806 -0.36229 -0.35760 -0.35691 -0.35199 -0.34722 -0.34337 -0.33784 -0.33307 -0.30790 -0.29748 -0.27014 -0.26665 -0.26212 -0.24936 -0.23149 -0.05403 -0.04919 -0.03668 -0.02624 -0.01931 -0.01242 -0.00371 0.00722 0.00784 0.01187 0.01325 0.01611 0.02086 0.02214 0.02478 0.02713 0.03067 0.03948 0.04064 0.04414 0.04473 0.04936 0.05103 0.05366 0.05998 0.06319 0.06630 0.07062 0.07299 0.07451 0.07789 0.08526 0.09097 0.09285 0.09532 0.10098 0.10259 0.10519 0.10799 0.10891 0.11164 0.11371 0.11783 0.12045 0.12610 0.12934 0.13292 0.13451 0.13862 0.14027 0.14300 0.14542 0.14803 0.14841 0.15422 0.15788 0.16051 0.16142 0.16436 0.16587 0.16858 0.17210 0.17303 0.17546 0.17588 0.17940 0.18260 0.18602 0.18698 0.18909 0.19026 0.19573 0.19644 0.19917 0.20202 0.20254 0.20463 0.20744 0.20864 0.21085 0.21419 0.21876 0.22106 0.22354 0.22706 0.23172 0.23285 0.23461 0.23501 0.23803 0.24097 0.24273 0.24516 0.24922 0.25042 0.25194 0.25581 0.25678 0.26044 0.26132 0.26381 0.26595 0.26778 0.27177 0.27268 0.27624 0.27785 0.28227 0.28391 0.28538 0.28727 0.29051 0.29267 0.29735 0.30101 0.30469 0.30634 0.30972 0.31234 0.31553 0.31968 0.32260 0.32486 0.33100 0.33434 0.33933 0.34085 0.34340 0.34644 0.35258 0.35450 0.35605 0.36262 0.37070 0.37173 0.37430 0.37765 0.38166 0.38951 0.39095 0.39975 0.40070 0.40369 0.40844 0.41184 0.41737 0.42875 0.43937 0.44631 0.45542 0.45985 0.46604 0.47105 0.48321 0.48962 0.49948 0.51174 0.51566 0.51909 0.52201 0.52822 0.53942 0.54079 0.54919 0.55039 0.55151 0.56071 0.56416 0.56636 0.56919 0.57354 0.58254 0.59155 0.59465 0.59576 0.59963 0.60316 0.61007 0.61139 0.61999 0.62437 0.62902 0.63076 0.63403 0.63949 0.64233 0.64712 0.65160 0.65350 0.66104 0.66198 0.67242 0.67528 0.67868 0.68016 0.68721 0.69067 0.69571 0.69671 0.70278 0.70559 0.71083 0.71192 0.71326 0.71981 0.72006 0.72505 0.72860 0.73154 0.73656 0.74138 0.74596 0.74882 0.75077 0.75948 0.76282 0.76740 0.76899 0.77536 0.78274 0.78462 0.79422 0.79688 0.79998 0.80148 0.81294 0.81328 0.82450 0.82614 0.82808 0.83950 0.84198 0.84317 0.85242 0.85598 0.86565 0.87361 0.87924 0.88127 0.89223 0.90212 0.91231 0.91965 0.92393 0.92698 0.93415 0.93906 0.94422 0.95176 0.96060 0.96681 0.97400 0.97849 0.98995 0.99779 1.00878 1.01527 1.01948 1.02327 1.02344 1.02904 1.03424 1.04085 1.04858 1.05687 1.06504 1.07140 1.07452 1.07675 1.07976 1.08318 1.08661 1.09211 1.09418 1.11053 1.11575 1.11827 1.12570 1.14255 1.15051 1.15467 1.16083 1.17561 1.18467 1.20279 1.20566 1.22082 1.23693 1.25174 1.25349 1.26817 1.27367 1.30083 1.30655 1.31430 1.32803 1.32914 1.34126 1.35413 1.35685 1.36727 1.37708 1.38734 1.39271 1.40550 1.43603 1.44085 1.45178 1.45966 1.46353 1.46908 1.48130 1.48542 1.49419 1.49557 1.49727 1.50887 1.51605 1.52329 1.52589 1.53251 1.53398 1.54395 1.55552 1.55700 1.56236 1.56485 1.56675 1.57218 1.58133 1.58669 1.58957 1.59758 1.60615 1.61626 1.62115 1.62576 1.63435 1.64678 1.65064 1.65880 1.66261 1.66951 1.67666 1.68649 1.69716 1.70144 1.71249 1.71785 1.72065 1.73104 1.73367 1.73902 1.74040 1.75236 1.75618 1.76273 1.76856 1.77668 1.78815 1.79142 1.80596 1.81351 1.82459 1.83135 1.83630 1.84134 1.84850 1.85330 1.86150 1.86987 1.88163 1.88641 1.89494 1.90432 1.91192 1.91943 1.92316 1.92791 1.93722 1.94162 1.95037 1.95577 1.96390 1.96976 1.97463 1.98507 1.99187 1.99515 1.99570 2.00316 2.01029 2.01140 2.02540 2.03107 2.04277 2.05267 2.06019 2.07004 2.07466 2.08247 2.09139 2.10262 2.11083 2.11562 2.12343 2.13263 2.14788 2.15495 2.16558 2.17578 2.18260 2.19531 2.20855 2.22520 2.23256 2.25907 2.26866 2.28415 2.28452 2.30091 2.33040 2.34153 2.34477 2.36269 2.39395 2.40108 2.41046 2.41407 2.42192 2.42489 2.42856 2.43348 2.43742 2.44915 2.45324 2.48744 2.48990 2.49959 2.51454 2.52482 2.53944 2.54867 2.55787 2.57778 2.58520 2.59535 2.61444 2.62339 2.63040 2.63998 2.64633 2.65907 2.67742 2.69791 2.70007 2.71427 2.71656 2.72287 2.73098 2.73592 2.74637 2.74686 2.75053 2.75390 2.76245 2.76999 2.77091 2.78454 2.78893 2.79239 2.79800 2.80059 2.81198 2.82032 2.82879 2.83518 2.83987 2.84690 2.85194 2.86036 2.86112 2.87257 2.87495 2.87807 2.88161 2.89049 2.89204 2.90879 2.91514 2.93294 2.93606 2.94613 2.95291 2.95526 2.96575 2.97389 2.99192 3.00192 3.01207 3.03174 3.03691 3.04423 3.05692 3.08434 3.08898 3.11511 3.12034 3.13191 3.14720 3.16486 3.17792 3.18604 3.20418 3.22242 3.22452 3.23296 3.25409 3.26843 3.30816 3.31850 3.34861 3.36863 3.38778 3.39833 3.41083 3.43366 3.45673 3.47201 3.51890 3.53468 3.54744 3.55841 3.57292 3.58834 3.60728 3.60778 3.65383 3.66637 3.68977 3.73141 3.74171 3.77394 3.79816 3.81352 3.81969 3.83238 3.90048 3.93908 4.00309 4.01608 4.02730 4.03072 4.03682 4.04240 4.06091 4.09714 4.11525 4.15649 4.17109 4.17544 4.18862 4.24026 4.27478 4.29955 4.38341 4.46687 4.63052 4.67103 4.83584 4.85280 4.86682 5.07670 5.13312 5.26190 5.39251 5.61502 5.88121 23.56565 23.65005 23.74056 23.79578 23.83027 23.88676 23.90925 23.93045 23.96025 23.97300 23.98243 23.98519 23.99902 24.00329 24.06701 24.07515 24.08027 24.08890 24.10005 24.11217 24.17356 24.17973 24.18537 24.36683 35.88193 49.90070 50.01827 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 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 H H 1.671759 0.434694 -0.498013 -0.612640 -0.460882 -0.101867 0.272066 0.137488 0.143571 0.136614 0.398436 -0.510329 -0.694987 0.504732 -0.417776 -0.481837 0.144610 0.132006 0.134035 0.163374 0.378336 0.227109 -0.524368 -0.287841 -0.520217 -0.239342 0.017347 -0.221529 0.175095 0.172556 0.179518 0.548224 0.245171 -0.241359 -0.383508 -0.572423 -0.254850 0.166364 0.141555 0.135661 -0.402669 0.151818 0.175855 0.149737 0.145332 0.143372 0.00000 -3.5069 5.2049 0.6362 6.3082 -162.6345 -139.2789 -147.4835 16.3193 -2.4067 11.9836 -12.8355 10.5200 2.3155 16.3193 -2.4067 11.9836 2.7210 78.0366 -4.8854 -37.5731 68.7663 8.5026 -8.0407 14.2661 -12.8873 51.9594 -3433.8680 -5198.0183 -2475.1424 242.1186 17.4427 240.5977 175.0254 -75.0524 75.3382 -1390.6656 -930.3086 -1297.4006 43.6872 12.4273 27.4566 GINC-KIMIK2184 EGARCIAP 2024-05-23T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1131.5501861 RMSD=4.050e-09 Dipole=-1.3797164,2.0477525,0.2502962 Quadrupole=-9.5428875,7.8213739,1.7215136,12.133036,-1.7893063,8.9095307 PG=C01 [X(C24H19N1O2)] 0 0.069206 -0.265505 0.191648 0 -0.916355 -1.14853 0.97612 0 -1.593353 -0.855982 2.15341 0 -2.448184 -1.821698 2.698661 0 -2.619296 -3.058454 2.065436 0 -1.942229 -3.35078 0.878443 0 -1.088749 -2.38799 0.337048 0 -2.077758 -4.310455 0.387249 0 -2.985265 -1.606492 3.617993 0 -1.477186 0.108345 2.640913 0 -0.598221 1.059456 -0.206768 0 -1.204422 1.209288 -1.461284 0 -1.866085 2.387407 -1.803856 0 -1.952535 3.462587 -0.910572 0 -1.351119 3.310602 0.343866 0 -0.693423 2.131262 0.694416 0 -0.245765 2.072037 1.68093 0 -1.394921 4.125497 1.062746 0 -2.318637 2.472662 -2.789221 0 -1.155118 0.401437 -2.182858 0 1.323107 0.001201 1.122299 0 0.962828 0.269284 2.118685 0 2.139973 -1.205128 1.282441 0 2.792218 -2.154232 1.423552 0 2.220759 1.156859 0.640507 0 2.701136 1.259814 -0.465099 0 2.394109 2.040623 1.631049 0 3.179877 3.207829 1.295388 0 4.179149 2.909611 0.970652 0 3.22801 3.795672 2.210856 0 2.685458 3.768361 0.498364 0 0.41465 -1.180718 -0.991428 0 -0.267356 -2.407931 -0.876846 0 -0.107039 -3.407058 -1.837614 0 0.74132 -3.167701 -2.920916 0 1.41472 -1.946732 -3.038649 0 1.25539 -0.94394 -2.074446 0 1.781995 -0.00227 -2.162972 0 2.070332 -1.772332 -3.887214 0 -0.63339 -4.353074 -1.744981 0 -2.689954 4.727701 -1.279525 0 -2.598225 4.946925 -2.3487 0 -3.761486 4.636684 -1.0575 0 -2.312961 5.59009 -0.719915 0 -3.28671 -3.797392 2.500057 0 0.877881 -3.934824 -3.678238