Gaussian 09 11-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 39 (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=512 332.22499999999985 1 1 AuxInfo=1/0/N:30,14,16,12,13,6,24,4,22,5,26,18,11,8,27,2,21,3,23,1,37,34,38,39,35,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(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:39nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s34;s34;s8;s37;s37;/rC:-.0171,-.0242,1.0169;.0004,-1.1809,.1224;-.0001,-.7161,-1.2216;-.1024,-2.5483,.3981;-.0394,-1.5959,-2.2825;-.1263,-3.4529,-.669;-.189,-2.9227,1.4104;-.0866,-2.9646,-1.9701;-.0476,-1.2734,-3.3161;-.1907,-4.5194,-.4972;-.0212,-.0523,2.4344;-.7041,.9487,3.1893;.6645,-1.0803,3.1483;-.711,.9042,4.567;-1.298,1.6951,2.6756;.6848,-1.0829,4.5278;1.2495,-1.8119,2.6041;-.005,-.099,5.2676;-1.2735,1.6464,5.1248;1.247,-1.8474,5.0548;-.0223,1.1674,.169;.0721,2.5233,.5;.0049,.756,-1.1921;.1148,3.4689,-.5302;.1379,2.8587,1.5275;.0654,1.6769,-2.2165;.1031,3.0322,-1.8501;.0964,1.3949,-3.2614;.1725,4.5281,-.316;.031,-.0953,6.7651;.7811,.6297,7.1118;-.9306,.215,7.1859;.3034,-1.0734,7.1696;.16,4.046,-2.9286;.1695,3.6363,-4.0869;.1917,5.2277,-2.5964;-.1221,-3.9353,-3.0885;-.1856,-5.128,-2.8038;-.083,-3.4815,-4.2296; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-39440.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 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 39 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= 650 RedAO= T EigKep= 1.08D-06 NBF= 650 NBsUse= 640 1.00D-06 EigRej= 8.41D-07 NBFU= 640 Grimme-D3 -0.0384401131 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 0 332.22499999999985 AuxInfo=1/0/N:30,14,16,12,13,6,24,4,22,5,26,18,11,8,27,2,21,3,23,1,37,34,38,39,35,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(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:39nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s34;s34;s8;s37;s37;/rC:-.0171,-.0242,1.0168;.0004,-1.1809,.1224;-.0001,-.7161,-1.2216;-.1024,-2.5483,.3981;-.0394,-1.596,-2.2825;-.1263,-3.4529,-.669;-.189,-2.9227,1.4104;-.0866,-2.9646,-1.9701;-.0476,-1.2734,-3.3161;-.1907,-4.5194,-.4972;-.0212,-.0523,2.4344;-.7041,.9487,3.1893;.6645,-1.0803,3.1483;-.711,.9042,4.567;-1.298,1.6951,2.6756;.6848,-1.0829,4.5278;1.2495,-1.8119,2.6041;-.005,-.099,5.2676;-1.2736,1.6464,5.1248;1.2469,-1.8474,5.0548;-.0223,1.1674,.169;.0721,2.5233,.5;.0049,.756,-1.1921;.1148,3.4689,-.5302;.1379,2.8587,1.5275;.0654,1.6769,-2.2165;.1031,3.0321,-1.8501;.0964,1.3949,-3.2614;.1725,4.5281,-.316;.031,-.0953,6.7651;.7811,.6297,7.1118;-.9306,.215,7.1859;.3034,-1.0734,7.1696;.16,4.046,-2.9286;.1695,3.6363,-4.0869;.1917,5.2277,-2.5964;-.1221,-3.9353,-3.0885;-.1856,-5.128,-2.8038;-.083,-3.4815,-4.2296; 0.000000 1.462370 0.000000 2.343051 1.422103 0.000000 2.600312 1.398742 2.447699 0.000000 3.654658 2.440701 1.378787 2.845453 0.000000 3.822313 2.409165 2.794889 1.399085 2.461538 0.000000 2.930179 2.174560 3.439818 1.082740 3.926812 2.146802 0.000000 4.191970 2.750869 2.371340 2.404565 1.404599 1.390317 3.382296 0.000000 4.509507 3.439989 2.167824 3.927279 1.082766 3.429770 5.007929 2.161725 0.000000 4.746551 3.400861 3.876368 2.166678 3.428783 1.082170 2.487661 2.144229 4.301465 0.000000 1.417843 2.572902 3.715875 3.222308 4.963073 4.604988 3.052198 5.280637 5.878745 5.345851 0.000000 2.477470 3.799684 4.766901 4.514612 6.070995 5.881642 4.291529 6.504917 6.905660 6.614657 1.427633 0.000000 2.474534 3.099612 4.435191 3.210423 5.500445 4.563545 2.672676 5.505680 6.506350 5.084142 1.427156 2.447798 0.000000 3.734531 4.960695 6.052994 5.446997 7.322333 6.836754 4.988150 7.621711 8.205131 7.438565 2.436917 1.378410 2.800561 0.000000 2.710703 4.059105 4.763080 4.962137 6.082553 6.249844 4.914686 6.690469 6.802621 7.064873 2.177512 1.083324 3.431854 2.132373 0.000000 3.733637 4.459312 5.801643 4.452084 6.867810 5.768921 3.723752 6.808637 7.880228 6.150312 2.437762 2.801403 1.379579 2.428689 3.883136 0.000000 2.705458 2.849085 4.171143 2.690058 5.058316 3.911342 2.174445 4.902750 6.084464 4.361553 2.177039 3.432122 1.083265 3.882454 4.335096 2.133220 0.000000 4.251464 5.257807 6.518553 5.451701 7.697155 6.819576 4.783887 7.784787 8.663768 7.266924 2.833661 2.430210 2.429561 1.412756 3.407179 1.411138 3.406164 0.000000 4.609167 5.885643 6.890570 6.427152 8.179422 7.802946 5.987404 8.544398 9.015307 8.414028 3.419346 2.134757 3.885537 1.085526 2.449750 3.411810 4.967769 2.162387 0.000000 4.607255 5.130947 6.498316 4.898611 7.453385 6.101168 4.061984 7.237040 8.489752 6.326998 3.420074 3.886477 2.135912 3.412198 4.968490 1.085460 2.450908 2.160930 4.308624 0.000000 1.462440 2.348926 2.341388 3.723696 3.694099 4.696849 4.277609 4.653310 4.254901 5.728202 2.572885 3.103987 3.794797 4.459320 2.861624 4.956063 4.052566 5.253571 5.133678 5.879689 0.000000 2.600873 3.724092 3.669170 5.075651 4.972185 6.092654 5.527717 6.020210 5.384384 7.117785 3.222466 3.211565 4.511181 4.446893 2.701200 5.440847 4.960548 5.441745 4.895762 6.420992 1.398851 0.000000 2.342811 2.340882 1.472451 3.668708 2.592821 4.243355 4.510414 3.802176 2.938133 5.324613 3.715620 4.442577 4.758883 5.805301 4.187925 6.046572 4.749171 6.516109 6.506177 6.880722 1.422210 2.447632 0.000000 3.822636 4.696826 4.243331 6.092353 5.361659 6.927421 6.686650 6.595743 5.502496 7.994253 4.605065 4.566948 5.876209 5.765497 3.926845 6.828411 6.244869 6.808775 6.101507 7.793411 2.409289 1.399079 2.794642 0.000000 2.931800 4.279204 4.511736 5.528924 5.864381 6.688046 5.791777 6.796583 6.369359 7.657893 3.053112 2.668065 4.291867 3.711986 2.175778 4.983620 4.920206 4.770387 4.049988 5.984859 2.175185 1.082867 3.440217 2.146435 0.000000 3.654447 3.693453 2.592382 4.971628 3.275182 5.361555 5.863047 4.650471 3.150580 6.435491 4.962725 5.508635 6.061581 6.871343 5.078607 7.313359 6.067278 7.692277 7.462464 8.166283 2.440899 2.845319 1.378760 2.461206 3.926774 0.000000 4.192219 4.653061 3.801965 6.019846 4.650440 6.595708 6.795302 6.000910 4.550806 7.677397 5.280726 5.512495 6.497060 6.809497 4.922698 7.612405 6.679701 7.776725 7.243226 8.532012 2.751295 2.404732 2.371324 1.390315 3.382217 1.404432 0.000000 4.508919 4.253725 2.937083 5.383419 3.149936 5.501973 6.367824 4.550393 2.672788 6.534709 5.877999 6.515500 6.894539 7.885209 6.106001 8.194950 6.783628 8.659506 8.501101 8.999750 3.440035 3.927106 2.167620 3.429511 5.007821 1.082744 2.161602 0.000000 4.747103 5.728362 5.324579 7.117650 6.435484 7.994330 7.656675 7.677403 6.534995 9.056555 5.346193 5.085976 6.610423 6.144573 4.374676 7.430148 7.062685 7.253801 6.324321 8.405115 3.401019 2.166794 3.876049 1.082097 2.487269 3.428215 2.143830 4.300942 0.000000 5.748928 6.730976 8.010923 6.824521 9.171481 8.158674 6.059363 9.195145 10.150101 8.506684 4.331257 3.796971 3.801706 2.526190 4.657847 2.531539 4.663192 1.497936 2.725071 2.733822 6.716107 6.790479 8.002715 8.119905 6.014150 9.154879 9.165584 10.136918 8.457984 0.000000 6.181725 7.262285 8.477525 7.480282 9.689169 8.833558 6.787281 9.805768 10.632490 9.238801 4.794510 4.206444 4.318257 2.962827 5.013743 3.101581 5.147837 2.133071 3.033772 3.253399 7.009822 6.914123 8.341136 8.179638 6.047060 9.414207 9.303101 10.423986 8.410734 1.099291 0.000000 6.240869 7.260064 8.509928 7.375314 9.681064 8.706234 6.614453 9.729000 10.643557 9.054919 4.845079 4.069676 4.530343 2.716969 4.761061 3.370400 5.463817 2.152901 2.532684 3.679240 7.139211 7.143844 8.447400 8.439132 6.336229 9.567334 9.521198 10.563762 8.723355 1.094534 1.762791 0.000000 6.249782 7.054556 8.404305 6.942104 9.472691 8.203007 6.068825 9.341422 10.493417 8.420149 4.854886 4.576747 4.037448 3.422525 5.515817 2.669240 4.720587 2.159163 3.750337 2.441695 7.357672 7.581098 8.564705 8.941771 6.879062 9.783636 9.912109 10.721081 9.350245 1.092913 1.769757 1.784077 0.000000 5.671360 6.054309 5.061326 7.390638 5.682332 7.837179 8.216544 7.080082 5.337561 8.910713 6.752115 6.911507 7.966389 8.173941 6.249833 9.065248 8.130978 9.186229 8.524719 9.982400 4.232586 3.752580 3.723343 2.467277 4.611663 2.475631 1.481353 2.672651 2.656783 10.542106 10.623950 10.870560 11.322665 0.000000 6.283432 6.399338 5.213583 7.644515 5.538563 7.875646 8.565540 6.936666 4.974585 8.917978 7.494599 7.805687 8.650991 9.117467 7.187020 9.836054 8.695855 10.074192 9.533977 10.714533 4.923874 4.720972 4.086850 3.561017 5.668064 2.710768 2.317893 2.389639 3.874913 11.476489 11.611423 11.831736 12.202736 1.228614 0.000000 6.378195 6.964107 6.103733 8.337909 6.834779 8.897688 9.090021 8.220881 6.545215 9.977919 7.296098 7.251690 8.545011 8.415554 6.518698 9.529997 8.815895 9.500300 8.636562 10.474324 4.917241 4.112909 4.690697 2.714480 4.756270 3.573311 2.320633 3.891216 2.385444 10.770282 10.758250 11.048990 11.622882 1.227915 2.180493 0.000000 5.671135 4.232151 3.723323 3.752410 2.475664 2.467174 4.611936 1.481349 2.672573 2.657207 6.752053 7.975106 6.904162 9.075996 8.143008 8.172792 6.228644 9.195437 9.996924 8.517415 6.054664 7.391068 5.061700 7.837303 8.217827 5.682583 7.080200 5.337452 8.910750 10.576542 11.211689 11.110404 10.658324 7.987843 7.642633 9.181527 0.000000 6.377723 4.916984 4.690712 4.112679 3.573329 2.714264 4.756377 2.320661 3.890919 2.385557 7.295821 8.550583 7.248060 9.538999 8.821355 8.418580 6.503997 9.511697 10.485162 8.635500 6.963991 8.338108 6.103779 8.897605 9.091325 6.834814 8.220786 6.545042 9.977844 10.813892 11.506791 11.353267 10.777194 9.181373 8.864823 10.364664 1.227905 0.000000 6.283554 4.923345 4.086855 4.720915 2.710842 3.561015 5.668601 2.317898 2.389888 3.875486 7.494828 8.663276 7.794759 9.849300 8.715245 9.112308 7.159814 10.081928 10.733920 9.520426 6.400348 7.645326 5.214513 7.876160 8.566871 5.539308 6.937214 4.974872 8.918260 11.504948 12.094518 12.028941 11.657177 7.643000 7.123722 8.865303 1.228598 2.180419 0.000000 0.1917221 0.1540572 0.0863947 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= 646 646 648 648 649 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1179.67342571393 -1179.90188911848 -0.228463404546 -1180.27421731376 -0.372328195280 -1180.29949235742 -0.025275043663 -1180.30776632534 -0.008273967922 -1180.30901124917 -0.001244923830 -1180.30925825599 -0.000247006815 -1180.30928897751 -0.000030721523 -1180.30929253170 -0.000003554193 -1180.30929292505 -0.000000393349 -1180.30929300645 -0.000000081393 -1180.30929301028 -0.000000003834 -1180.30929301129 -0.000000001013 -1180.30929301136 -0.000000000067 -1180.30929301146 -0.000000000101 -1180.30929301132 0.000000000145 -1180.30929301 16 1.175380320215e+03 -6.894203777085e+03 2.454681271268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1657516 IEndB= 1657516 NGot= 5502926848 MDV= 5501990153 LenX= 5501990153 LenY= 5501532501 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. PT4294.900S 2024-07-11T15:05:00.000 -14.60604 -10.32583 -10.30930 -10.30926 -10.27992 -10.27670 -10.27604 -10.27596 -10.27469 -10.27438 -10.27232 -10.27231 -10.26600 -10.26594 -10.26517 -10.26448 -10.26259 -10.26256 -10.24767 -10.24762 -10.21919 -1.28561 -1.28558 -1.11371 -1.11370 -0.99438 -0.95101 -0.94723 -0.91859 -0.87535 -0.86567 -0.85073 -0.82994 -0.82007 -0.81788 -0.77042 -0.76018 -0.72280 -0.71210 -0.68869 -0.67340 -0.67183 -0.64648 -0.64234 -0.62070 -0.60360 -0.59986 -0.59032 -0.59018 -0.57890 -0.57378 -0.56826 -0.55212 -0.54106 -0.53850 -0.52750 -0.52507 -0.51469 -0.51374 -0.50326 -0.50169 -0.49347 -0.47925 -0.47811 -0.46226 -0.44648 -0.44486 -0.44129 -0.43373 -0.43217 -0.41927 -0.41188 -0.39155 -0.37340 -0.36981 -0.36974 -0.36894 -0.36581 -0.35244 -0.35203 -0.34262 -0.33606 -0.32453 -0.31027 -0.22386 -0.15038 -0.13934 -0.11851 -0.09152 -0.08645 -0.07282 -0.04186 -0.03676 -0.02760 -0.02072 -0.02014 -0.00615 -0.00452 -0.00332 0.00420 0.00565 0.01087 0.01523 0.01801 0.02633 0.02744 0.03297 0.03376 0.03961 0.04192 0.04599 0.05459 0.05710 0.05918 0.06329 0.06616 0.07351 0.07386 0.07436 0.08060 0.08136 0.08799 0.08944 0.09075 0.09165 0.09466 0.09619 0.09949 0.10571 0.10943 0.11042 0.11446 0.11674 0.11940 0.12112 0.12503 0.12569 0.12897 0.13030 0.13243 0.13484 0.13622 0.14601 0.14782 0.14889 0.15371 0.15629 0.15805 0.15923 0.15964 0.16393 0.16728 0.16820 0.17083 0.17099 0.17388 0.17784 0.18052 0.18351 0.18485 0.18770 0.19019 0.19060 0.19576 0.19992 0.20057 0.20286 0.20469 0.20523 0.21621 0.21866 0.21976 0.22076 0.22215 0.22609 0.22911 0.23140 0.23162 0.23580 0.23885 0.24052 0.24165 0.24649 0.24778 0.25175 0.25453 0.25860 0.26030 0.26283 0.26810 0.26835 0.26980 0.27308 0.28121 0.28411 0.28602 0.28774 0.29069 0.29229 0.29901 0.30111 0.30293 0.30523 0.30757 0.31139 0.31795 0.32314 0.33250 0.33329 0.34137 0.34252 0.34876 0.36068 0.36478 0.37565 0.38171 0.38460 0.38570 0.39457 0.39666 0.40514 0.41652 0.41756 0.42150 0.42909 0.43313 0.44718 0.45252 0.45809 0.46200 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1.26394 1.27205 1.28246 1.30486 1.31512 1.31590 1.34421 1.36145 1.36999 1.38516 1.38686 1.39338 1.40477 1.42101 1.43143 1.44896 1.45196 1.45729 1.46016 1.46616 1.47909 1.49079 1.49181 1.49822 1.50746 1.50981 1.51133 1.51225 1.51487 1.53029 1.54303 1.54812 1.55051 1.55949 1.57934 1.58636 1.60548 1.61409 1.62655 1.62729 1.64282 1.65077 1.65508 1.65621 1.66235 1.67666 1.68608 1.69120 1.70529 1.71697 1.72680 1.72983 1.73047 1.75172 1.75335 1.75700 1.77328 1.77592 1.77819 1.79319 1.80930 1.81217 1.82065 1.83424 1.83994 1.84189 1.85189 1.85412 1.86155 1.87365 1.88430 1.89113 1.89506 1.89779 1.89921 1.91846 1.92008 1.92742 1.93276 1.94522 1.95299 1.97155 1.98241 1.99161 2.00733 2.00902 2.02010 2.02924 2.04857 2.05105 2.05802 2.07605 2.08286 2.11568 2.12783 2.13793 2.16540 2.16786 2.18495 2.19299 2.20945 2.21274 2.22919 2.23378 2.26807 2.27449 2.28495 2.29299 2.31546 2.33240 2.33708 2.35197 2.35782 2.37115 2.37999 2.39910 2.40341 2.41048 2.41865 2.42375 2.45703 2.47468 2.50133 2.51569 2.53451 2.55213 2.56028 2.57128 2.57370 2.58099 2.58879 2.59789 2.61447 2.62722 2.63659 2.64279 2.64452 2.65986 2.68617 2.68934 2.70071 2.70788 2.70902 2.71624 2.71953 2.72794 2.73412 2.73664 2.73927 2.74979 2.75407 2.75936 2.76300 2.76757 2.77416 2.77953 2.78660 2.79029 2.79753 2.80519 2.81467 2.82711 2.84149 2.84703 2.85186 2.85695 2.86443 2.87236 2.87941 2.88733 2.89210 2.90016 2.90942 2.93134 2.94653 2.95879 2.98856 3.01758 3.02435 3.04201 3.05861 3.06090 3.12000 3.13149 3.14271 3.14867 3.15420 3.18089 3.18470 3.22296 3.22980 3.25917 3.27127 3.27682 3.31120 3.32554 3.32577 3.32595 3.34864 3.37581 3.39678 3.42143 3.45784 3.47940 3.48760 3.49774 3.52014 3.52465 3.56143 3.58063 3.60503 3.62843 3.63559 3.65221 3.71767 3.73254 3.73547 3.74709 3.75446 3.77123 3.77268 3.78213 3.78285 3.87145 3.93641 4.00176 4.03462 4.07509 4.08943 4.13502 4.18242 4.25781 4.39075 4.48575 4.49795 4.50765 4.66020 4.66750 4.69355 4.74770 4.75392 4.78420 4.94252 4.94672 4.96848 4.97017 5.06931 5.07428 5.12180 5.13428 5.67919 5.69151 6.20527 6.21113 23.41093 23.60923 23.61481 23.78961 23.83766 23.84417 23.85718 23.86374 23.87229 23.87718 23.92050 23.94523 23.96593 23.96983 24.02876 24.03772 24.04606 24.08906 24.10272 24.10843 35.35143 35.35963 49.84818 49.85087 49.94727 49.94844 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 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H N O O N O O 0.757661 0.554167 1.129922 -0.423639 -0.518535 -0.219231 0.187627 -0.769867 0.193132 0.194229 1.015531 -0.459569 -0.509828 -0.618967 0.180654 -0.711806 0.181046 0.550683 0.169397 0.168478 0.498581 -0.401616 1.113680 -0.228124 0.187468 -0.539558 -0.776161 0.192780 0.194112 -0.502168 0.210255 0.177092 0.171273 -0.175079 -0.006792 0.007510 -0.174847 0.007592 -0.007082 1.00000 -0.0275 -0.2320 16.5581 16.5598 -143.5795 -154.8257 -97.4257 -5.3319 0.4845 -0.3847 -11.6359 -22.8820 34.5179 -5.3319 0.4845 -0.3847 -1.1537 -10.5836 470.6340 -0.1758 1.0902 -12.2234 0.4836 3.5126 179.0380 -13.4203 -250.4683 -7193.8041 -6458.3431 -46.7489 6.1210 -93.5802 18.3159 30.0099 -22.0881 -1047.5309 -1377.2214 -2958.2315 8.8988 13.7398 -122.9336 GINC-KIMIK2176 EGARCIAP 2024-07-11T00:00:00.000 0 Single point 1 1 Version=EM64L-G09RevD.01 HF=-1180.309293 RMSD=5.563e-09 Dipole=-0.0160687,-0.0896002,6.4969118 Quadrupole=-8.6509944,-17.0122394,25.6632338,-3.9641529,0.3602246,-0.2860144 PG=C01 [X(C20H13N2O4)] 0 -0.017094 -0.024153 1.016847 0 0.000433 -1.180918 0.122357 0 -0.000082 -0.716098 -1.221637 0 -0.102439 -2.548341 0.398128 0 -0.039441 -1.595953 -2.282467 0 -0.126277 -3.452888 -0.668955 0 -0.18905 -2.922687 1.410397 0 -0.086555 -2.964564 -1.970086 0 -0.04763 -1.273436 -3.316052 0 -0.190743 -4.519397 -0.497212 0 -0.021207 -0.052295 2.434405 0 -0.704095 0.948685 3.189282 0 0.664513 -1.080342 3.148324 0 -0.711019 0.904232 4.566958 0 -1.297962 1.695064 2.675636 0 0.684798 -1.082899 4.527751 0 1.249467 -1.811865 2.604112 0 -0.004955 -0.098966 5.267635 0 -1.273552 1.646363 5.12478 0 1.246949 -1.847405 5.054761 0 -0.022287 1.167435 0.169014 0 0.072107 2.523285 0.499989 0 0.004873 0.756049 -1.192127 0 0.114826 3.468946 -0.530216 0 0.137945 2.858666 1.527503 0 0.065399 1.676886 -2.216517 0 0.103122 3.032147 -1.850082 0 0.096418 1.394909 -3.261439 0 0.172462 4.528057 -0.315985 0 0.031029 -0.095279 6.765134 0 0.781127 0.629691 7.111849 0 -0.930593 0.215 7.185864 0 0.303393 -1.073388 7.169584 0 0.159996 4.045996 -2.928638 0 0.169475 3.636267 -4.08688 0 0.191716 5.227696 -2.596441 0 -0.122117 -3.935263 -3.08851 0 -0.185586 -5.128022 -2.803818 0 -0.083045 -3.481547 -4.229592